active compound

Increasing research have shown that Traditional Chinese Medicine (TCM) possess antiviral activities against various viral strains, such as herpes simplex virus, influenza virus, hepatitis B and C viruses, and SARS-CoV. To date, dozens of Chinese herbs and hundreds of natural TCM ingredients have been reported to exhibit good antiviral activities. Active components from TCM are one of the important sources for antiviral drugs discovery.

MCE designs a unique collection of 233 active compounds of antiviral Chinese Herbal Medicines. MCE Antiviral Traditional Chinese Medicine Active Compound Library is a useful tool for discovery antiviral drugs from TCM.

Most of the drugs that are available in the marketplace are administered via the oral route, which is a convenient and cost effective route of administration. Thus, oral bioavailability is one of the key considerations in drug design and development. A high oral bioavailability reduces the amount of an administered drug necessary to achieve a desired pharmacological effect and therefore could reduce the risk of side-effects and toxicity. A poor oral bioavailability can result in low efficacy and higher inter-individual variability and therefore can lead to unpredictable response to a drug. Low oral bioavailability in clinical trials is a major reason for drug candidates failing to reach the market.

MCE offers a unique collection of 5,204 compounds with confirmed high oral bioavailability. MCE Orally Active Compound Library is a useful tool for discovering new drugs with oral bioavailability.

Chinese herbal therapy is an important part of Traditional Chinese Medicine (TCM). It has been used for centuries in China, where herbs are considered fundamental therapy for many acute and chronic conditions. Many studies indicated TCM exerted an overall regulatory effect via multi-component and multi-target network. Active components from Traditional Chinese Medicine possess many medicinal properties such as antioxidant, anti-cancer, and anti-bacterial effects, which makes it an important source of new drugs. Nearly 200 modern medicines have been developed either directly or indirectly from the plants used as medicines in China. For example, artemisinin, used in multidrug resistant malaria, was first isolated from the Chinese herb Artemisia annua L. Today, scientists continue to identify compounds in Chinese herbal remedies that may be useful in the development of new therapeutic agents applicable in Western medicine.

MCE designs a unique collection of 3,212 active compounds of Chinese Herbal Medicines. MCE Traditional Chinese Medicine Active Compound Library is a useful tool for discovery new drugs from TCM.

Inflammation promotes physiological and pathological processes by the activation of the immune system, local vascular system, and various cells within the damaged tissue. Accumulating epidemiological and clinical evidence shows that chronic inflammation is causally linked to various human diseases, including cerebrovascular, cardiovascular, joint, cutaneous, pulmonary, blood, liver, and intestinal diseases as well as diabetes.

Various natural products from Traditional Chinese Medicine (TCM) have been shown to safely suppress proinflammatory pathways and control inflammation-associated disease. MCE designs a unique collection of 1,520 Traditional Chinese Medicine active compounds with anti-inflammatory activity, which are derived from Coptis chinensis, Radix isatidis, Flos Lonicerae, Forsythia suspensa, etc. MCE Anti-inflammatory Traditional Chinese Medicine Active Compound Library is a useful tool for discovery anti-inflammatory drugs from TCM.

Traditional Chinese medicine provides abundant natural resources for medicinal compounds, which are often considered effective and safe for drug discovery. Traditional Chinese medicine is based on the principle of "multiple components, multiple targets, and multiple pathways", and naturally has multiple pharmacological effects. As herbal medicine, the secondary plant metabolites in Chinese herbal medicine play an important role in alleviating many diseases in Traditional medicine and folk use. Therefore, the identification of traditional Chinese medicine derived compounds is also an important process in drug development and a necessary factor in dissecting the overall mechanism of action of traditional Chinese medicine. FDA listed compounds have completed extensive preclinical and clinical studies, exhibiting good biological activity, safety, and bioavailability.

MCE designs a unique collection of 306 FDA/EMA/NMPA/PMDA etc-approved traditional Chinese medicine active compounds, including flavonoids, polyphenols, alkaloids, terpenoids, and other structural types. It is a good tool for drug reuse and screening drugs from traditional Chinese medicine sources.

The Ancient Chinese Classical Formulas, released by the State Administration of Traditional Chinese Medicine, selects the classic prescriptions from more than 100,000 prescriptions contained in more than 100 representative ancient medical books. Experts said that the classic prescription derived from ancient books, with thousands of years of human experience, is widely used in common diseases, frequented diseases, chronic diseases and other fields, and its development and utilization can fill the gap in medical drugs for some diseases in China, and effectively alleviate the increasingly severe medical needs brought by a series of social problems such as aging and chronic diseases in China. MCE has collected and sorted out these monomer compounds from the sources of ancient Chinese classical formulas, including licorice, ginseng, pinellia and other traditional Chinese medicine sources, which help to provide new ideas and new strategies for modern drug development.

MCE ancient Chinese classical formulas traditional Chinese medicine active compound library has 1,961 traditional Chinese medicine monomer compound, which can be used in the research fields of new drug development and drug target identification.

Diarrhea is a disease symptom, and the pathophysiologic basis of diarrhea is a disturbance in intestinal water and electrolyte balance, which may be due to increased secretion of osmotically active electrolytes (secretory diarrhea) or increased intake of osmotically active substances (osmotic diarrhea). Food poisoning, pathogenic bacterial infections, and intestinal-related diseases can all contribute to the development of diarrhea. Traditional Chinese Medicine (TCM) considers diarrhea to be a symptom of an imbalance in the body's systems, particularly related to the functions of the spleen and stomach. Spleen qi deficiency, dampness-heat, liver and spleen disharmony are closely related to diarrhea. Many types of Chinese herbs regulate the function of diarrhea, such as: Dysosmae Verspiellis Rhixoma Et Radix, Ginkgo Semen, Forsythiae Fructus, and Campsis Flos.

MCE can provide 2,434 active monomers that can be obtained from TCM herbs with diarrhea-regulating functions, which can be applied to drug development and disease mechanism research.

Antitussive and antiasthmatic method is a type of treatment strategy in traditional Chinese medicine, mainly used to alleviate symptoms such as coughing and asthma. These symptoms may be caused by various factors, such as: Bronchial asthma, chronic obstructive pulmonary disease, asthmatic bronchitis, cough-induced asthma, and others. Based on existing research in traditional Chinese medicine, many types of Chinese medicinal herbs showed antitussive and antiasthmatic effects. For example: Ardisiae Japonicae Herba, Ginkgo Semen, Amygdalus Communis Vas, Farfarae Flos, Viticis Cannabifoliae Fructus, Eriobotryae Folium etc. Therefore, the active ingredients derived from these traditional Chinese medicine have high medicinal value and have the potential to be developed into drugs for related diseases.

MCE can provide 855 active ingredients that can be obtained from traditional Chinese medicine with antitussive and antiasthmatic functions, which can be applied to drug development and research on disease mechanisms.

Bioactive small molecules are important sources of lead compounds and effective tools for drug screening. Because the target of active small molecules is clear, it is conducive to the study of mechanism. In addition, due to the large structural differences between the individual active molecules, it is easier to obtain a greater variety of lead compounds.

MCE integrates the Bioactive Compound Library (HY-L001) and Novel Bioactive Compound Library (HY-L111) to form the Bioactive Compound Library Max. Bioactive Compound Library Max contains novel active small molecules, molecules that have entered the clinical stage and the market, and small molecules that have been verified by cell experiments or biochemical experiments, which fundamentally expands the number of compound libraries in the library and improves the structural diversity, and is an effective tool to start drug screening and mechanism research.

MCE can provide a library of 28,593 mitophagy compounds, which can be used for drug development and mechanism research in cancer, immunity, infection and other hot research fields.

Antibody inhibitors are compounds with the same activity as the original therapeutic antibodies, which can be used as positive controls for drug efficacy evaluation and other studies. Antibody inhibitors can also assist in verifying the functional activity of the target protein. These antibody inhibitors are active in vivo and can achieve certain physiological functions by blocking or neutralizing target proteins, such as CD20, HER2, EGFR, VEGFR, TNF-α, etc. In drug screening, antibody inhibitor-based screening can be carried out to identify active compounds targeting target proteins and target diseases.

MCE can provide 1,747 antibody inhibitors that can be used for drug development in cancer, immunity, infection and other hot research areas.

Heterocyclic compounds are cyclic organic compounds which contain at least one hetero atom, the most common heteroatoms are nitrogen, oxygen ,and sulfur. Heterocycles are common in biology, featuring a wide range of structures from enzyme co-factors to amino acids and proteins. On the one hand, heterocycles are common structural units in approved drugs and in medicinal chemistry targets in the drug discovery process. In addition, heterocycles have been found as a key structure in medical chemistry and also they are frequently found in large percent of biomolecules such as vitamins, natural products ,and biologically active compounds including antifungal, anti-inflammatory, antibacterial, antioxidant, antiallergic, anti-HIV, antidiabetic, anticancer activity.

MCE offers a unique collection of 6,445 heterocyclic compounds which can be used for drug discovery for high throughput screening (HTS) and high content screening (HCS). MCE heterocyclic compound library is critical for drug discovery and development.

The incidence and significance of central nervous system diseases are increasing at an alarming rate all over the world. Although substantial research efforts have been applied to develop new CNS-active drugs, only a few CNS disorders are addressed satisfactorily, while the remaining ones pose significant clinical challenges. Blood-brain barrier (BBB) permeability is one of the most important limiting factors in the design and development of novel CNS-targeted pharmaceuticals for the treatment of neurological disorders.

Carefully selected from the HTS Compound Collection to meet the parameters optimized for high BBB-permeability, our CNS Focused Screening Library comprising over 30,300 structurally-diverse and potentially CNS-active screening compounds. This original Screening Compound Library is aimed at supporting CNS drug design projects and HTS efforts in search for novel neurotherapeutics.

Glycosides are compounds in which a sugar group is bonded through its anomeric carbon to another group via a glycosidic bond. Many biologically active compounds are glycosides. Glycosides comprise several important classes of compounds such as hormones, sweeteners, alkaloids, flavonoids, antibiotics, etc. The glycosidic residue can be crucial for their activity or can only improve pharmacokinetic parameters. Glycosides, which exhibit anti-inflammatory, anti-infection, anti-cancer and anti-oxidative properties, play numerous important roles in living organisms, such as streptomycin, as an aminoglycoside antibiotic, has anti-infection activity. Anthracyclines possess good antibacterial and anti-cancer activities.

MCE Glycoside Compound Library contains a unique collection of 887 glycoside compounds and is a useful tool to discovery glycoside drugs.

Antibacterial agents are a group of materials that fight against pathogenic bacteria. Thus, by killing or reducing the metabolic activity of bacteria, their pathogenic effect in the biological environments will be minimized. The most widely used antibacterial agents exert their effects on bacterial cell wall synthesis, protein synthesis, DNA replication and metabolic pathways. However, resistance to antimicrobial agents has become a major source of morbidity and mortality worldwide. The main mechanisms of resistance are limiting uptake of a drug, modification of a drug target, inactivation of a drug, and active efflux of a drug. Therefore, it is an urgent need to develop new drugs targeted at resistant organisms.

MCE offers a unique collection of 1,866 compounds with validated antibacterial activities. MCE antibacterial compound library is an effective tool for drug repurposing screening, combination screening and biological investigation.

Orthopoxvirus is a genus of viruses in the family Poxviridae and subfamily Chordopoxvirinae. The orthopoxvirus genus consists of 12 viruses including variola virus, vaccinia virus (VV), cowpox viruses (CV), monkeypox virus, and camelpox virus. Smallpox has been eradicated worldwide in 1980, but some other orthopoxvirus, such as monkeypox virus, are still threats to human health.

There are not many drugs available for orthopoxvirus treatment. The only product currently available for treatment of complications of Orthopoxvirus infection is vaccinia immunoglobulin (VIG). In 2021, brincidofovir was approved by FDA for the treatment of smallpox and tecovirimat was approved by EMA for the treatment of monkeypox in 2022. A few active compounds including interferon and interferon inducers, and a variety of nucleosides or nucleotides have been reported to have activity against orthopoxvirus.

MCE carefully prepared a unique collection of 38 compounds reported with the anti- orthopoxvirus activity which can be used for drug screening and other research about orthopoxvirus.

Currently,the incidence and mortality rates of clinical fungal infections remain high. Existing antifungal drugs are limited in variety and associated with numerous adverse effects, creating an urgent demand for the development of novel antifungal agents. Antifungal compound libraries can support the screening and development of new antifungal drugs.

The mechanisms of action of antifungal drugs cover key processes such as fungal cell membrane synthesis, cell wall synthesis, and cell division. They exert fungicidal or fungistatic effects by specifically targeting different molecular pathways. This library includes a variety of core analogs of antifungal drugs, making it adaptable to antifungal research in diverse scenarios. It can be used for the high-throughput screening of novel antifungal drug candidates, enabling the rapid identification of compounds with potential antifungal activity and facilitating the elucidation of drug-target interactions and resistance mechanisms. Additionally, it supports the screening of compounds and combinations that reverse drug resistance, thereby uncovering the novel antifungal potential of existing compounds.

The library comprises 8350 compounds with a well-defined screening strategy. The core sources of the compounds include analogs of known antifungal active moleculeswith a similarity score of ≥ 0.6 MCE has collected more than 500 antifungal molecules.All screened compounds conform to lead-like physicochemical properties, exhibiting both structural diversity and drug-like characteristics, and providing valuable support for the research and development of novel antifungal drugs.

The rising prevalence of multidrug-resistant and extensively drug-resistant bacteria, combined with emerging resistance mechanisms and the limitations of existing antibacterial drugs, creates an urgent need for novel antibacterial agents. Antibacterial compound libraries serve as key tools to support antibacterial drug screening and development.

This library features structurally diverse compounds, including small-molecule scaffolds and natural product derivatives, and exhibits diverse antibacterial mechanisms of action. For example, these compounds exert antibacterial effects by disrupting bacterial cell structures, interfering with bacterial metabolic processes, and inhibiting nucleic acid synthesis. The derivation of scaffold structures enhances their activity against drug-resistant bacteria and their selectivity against different types of bacteria. This library can be used for the high-throughput screening of novel antibacterial drug candidates and the identification of potent compounds against drug-resistant and multidrug-resistant bacteria. Additionally, it provides a reference for compound structural modification, enabling further in-depth research on the structure-activity relationships(SARs) of antibacterial drugs. It can also be applied to the exploration of bacterial resistance mechanisms and reversal strategies, as well as the discovery of antibacterial molecules that inhibit efflux pumps and restore drug susceptibility.

The library contains 10855 structurally diverse drug-like compounds. Its core compound sources include analogs of known antifungal active moleculeswith a similarity score of ≥ 0.6. MCE has collected more than 1900 antibacterial molecules. All screened compounds conform to lead-like physicochemical properties, providing valuable support for the research and development of novel antibacterial drugs.

Immunity refers to the ability of the body to resist the invasion of pathogenic microorganisms and resist a variety of diseases. Immunocompromised will inevitably lead to a series of diseases. Immunopotentiator are a class of compounds that enhance immune function and induce immune response. Immunopotentiator can activate the proliferation and differentiation of one or more kinds of immune active cells in the body, promote the secretion of lymphocytes, and then enhance the immune function of the body. Immunopotentiator are mainly used in the treatment of tumors, infectious diseases and immunodeficiency diseases. In addition, immunopotentiator are often used as adjuvants in combination with vaccine antigens to enhance the immunogenicity of vaccines.

MCE designs a unique collection of 137 compounds with definite or potential Immunopotentiating effect, mainly targeting the NOD-like Receptor (NLR), Toll-like Receptor (TLR), NF-κB, etc. It is an effective tool for development and research of anti-cancer, anti-infectious diseases and anti-immunodeficiency diseases compounds.

Oceans cover more than 70% of the Earth’s surface and host a huge species diversity. Marine organisms are considered the most recent source of bioactive natural products after terrestrial plants and nonmarine microorganisms. Marine biological sources are taxonomically diverse and include sponges, tunicates, corals, mollusks, fungi, and sediment-derived bacteria.

Marine organisms can produce a plethora of small molecules with novel chemical structures and potent biological properties, being a rich source for the discovery of pharmacologically active compounds, already with several marine-derived agents approved as drugs. Ziconotide, a peptide originally discovered in a tropical cone snail, was the first marine-derived compound to be approved in the United States in December 2004 for the treatment of pain. Then, in October 2007, Trabectedin became the first marine anticancer drug to be approved in the European Union.

MCE offers a unique collection of 61 marine-sourced natural products which can be used for drug discovery for high throughput screening (HTS) and high content screening (HCS). MCE marine-sourced natural product library is an important source for drug discovery and development.

Owing to the widespread transmission and frequent mutation of viral diseases, as well as the continuous emergence of new viruses and drug-resistant strains, antiviral drug development is facing increasingly stringent requirements. Antiviral compound libraries serve as important tools for drug screening, mechanism research and development, enabling the discovery and investigation of various antiviral drugs.

These compounds act through diverse antiviral mechanisms, targeting key steps in viral replication, assembly and invasion. They exert antiviral effects by inhibiting viral nucleic acid synthesis, blocking viral protein processing, and preventing viral binding to host cells. This library covers various types of antiviral compounds, including nucleosides, non-nucleosides, protease inhibitors and integrase inhibitors. It supports research on influenza virus, herpes virus, hepatitis virus, emerging respiratory viruses and other pathogens, and enables high-throughput screening of novel antiviral candidates to rapidly identify potential active compounds against diverse viruses. It also facilitates mechanistic studies to elucidate drug-target interactions and viral resistance mechanisms, and supports the screening of effective compounds against mutant strains for research on viral variation and drug resistance.

This antiviral library consists of 6,804 compounds with lead-like physicochemical properties. The core sources of the compounds include analogs of known antiviral molecues with a similarity score ≥ 0.6. MCE has collected more than 1450 antiviral molecules. As a small-molecule collection with both activity potential and structural modifiability, it provides strong support for antiviral drug research and development.

Cysteine proteases (CPs), a key enzyme family regulating physiological metabolism and mediating pathological processes (such as abnormal bone resorption, tumour invasion, and pathogen infection), represent a core therapeutic target for developing specific inhibitors in disease intervention. Currently reported CP inhibitors primarily achieve their inhibitory function by precisely binding to CP active pockets (e.g., S1-S4 non-primed regions or S1'-S2' primed regions) and forming covalent/non-covalent interactions with the active site cysteine residues, providing clear structural references for the development of novel inhibitors.

This compound library, designed based on the core strategy of "similarity-based known active structures", contains over 200 cysteine protease inhibitors. Leveraging AI-driven molecular screening technology, it retains the critical pharmacological and shape features of reported CP inhibitors, serving as a specialized tool for efficiently discovering novel cysteine protease inhibitors.

Ion channels are key proteins on the cell membrane that regulate the flow of ions across membranes. They participate in nearly all physiological processes, including nerve conduction, muscle contraction, heart rhythm, and pain perception. Abnormalities in their function can lead to various serious diseases such as arrhythmia, epilepsy, hypertension, neuropathic pain, and cancer. Therefore, ion channels are highly valuable drug targets—over 15% of approved drugs target ion channels currently, demonstrating their irreplaceable therapeutic value in cardiovascular, neurological, and analgesic fields.

MCE has collected a library of over 5,000 reported ion channel-related bioactive compounds targeting major sites such as Na+ channels, K+ channels, Ca2+ channels, GABA receptors, iGluRs, and others. Using AI models, these compounds are characterized through both 2D representations (molecular fingerprints, pharmacophores) and 3D representations (3D conformation) to screen for a collection of lead-like compounds highly similar to known active molecules. Additionally, an hERG channel prediction algorithm integrating XGB and ISE mapping strategy is employed to assess and exclude potential cardiotoxicity in the library.. This step significantly reduces safety risks in subsequent screenings, particularly for ion channel drug development related to cardiovascular systems (e.g., Nav1.5, Cav1.2), effectively minimizing failures due to hERG inhibition and serving as a valuable tool for ion channel drug screening.

Nature has been a source of medicinal products for millennia, with many useful active substances developed from plant sources. In the 20th century, the discovery of the penicillin was the starting point for drug discovery from microbial sources. Microorganisms， which have been considered to be a rich source of unique bioactive compounds, play an important role in the development of the chemistry of natural products and medical therapy. Microbial metabolites have proved to be affective antimicrobial agents, anti-tumor agents, enzyme inhibitors, anti-inflammatory agents, etc. Today, many microbial-originated antibiotics are available in the mark, and a large number of bioactive metabolites are used in medicine.

MCE provides a unique collection of 902 microbial metabolites, which is an important source of lead compounds and can be used for drug discovery.

For thousands of years, natural products have always been an important source for drug discovery. Fungi, due to their unique and diverse secondary metabolic capabilities, have become a valuable resource for natural active molecules. Since the discovery of penicillin, natural products derived from fungi have demonstrated significant application value in areas such as anti-infection, anti-tumor, immune regulation, and metabolic disease research. A large number of clinical drugs, such as antibiotics, immunosuppressants, and lipid-lowering drugs, are derived from fungal metabolites or their structurally optimized derivatives.

MCE fungal-derived compound library contains 0 structurally diverse and bioactive fungal natural products and their derivatives. It can be widely applied in various research fields such as antibacterial, anti-tumor, anti-inflammatory, immune regulation, epigenetics, and cell signaling pathways, providing high-quality tools for natural product drug development and high-throughput screening.

Inflammasomes are classic pattern recognition receptors for natural immune responses. Inflammasomes are polymeric protein complexes that regulate inflammatory responses and pyrolytic cell death, thereby exerting the host's defense against microorganisms. Inflammasomes sensors are associated with adapter proteins, activating inflammatory caspase-1, releasing inflammatory cytokines and inducing cell death, endowing the host with defense against pathogens. NLRP1, NLRP3, NLRC4, AIM2, and pyrin are considered typical inflammasomes because they convert cysteine asparaginase-1 into catalytically active capsaicin-1. In addition to infectious diseases, the importance of inflammasomes is also related to various clinical diseases, such as autoimmune diseases, neurodegeneration and metabolic disorders, and the development of cancer. Therefore, it is necessary to strictly regulate the activation and function of inflammasomes to avoid accidental host tissue damage while inducing pathogens to kill the inflammatory response.

MCE designs a unique collection of 161 inflammasomes related compounds. It is a good tool to be used for research on Inflammation, cancer and other diseases.

Chinese Baijiu is one of the oldest alcoholic beverages in the world, with a history of over 2,000 years. It can be classified into 12 aroma types based on its fragrance and flavor characteristics. The specific flavor profile of Baijiu is determined by the composition and concentration of certain compounds. These trace compounds, present in low concentrations yet rich in esters, alcohols, acids, lactones, aldehydes, ketones, acetals, alkenes, and others, significantly influence the flavor of Baijiu. Additionally, some active components in Baijiu possess antioxidant properties, and moderate consumption may help reduce the risk of cardiovascular diseases, dementia, and insulin resistance. Therefore, studying the chemical composition of Baijiu is crucial for promoting its fermentation process and enhancing its flavor and quality.

MCE has compiled included 662 Chinese Baijiu components, which can be used for drug development, Baijiu fermentation, and research related to Baijiu flavor and aroma.

Liposomes are spherical or multilayered spherical vesicles formed by the self-assembly of diacyl chain phospholipids (lipid bilayers) in aqueous solutions, which can be made from natural or synthetic phospholipids and exhibit good biocompatibility and low toxicity. They can serve as delivery carriers for various bioactive substances (such as drugs, proteins, nucleic acids, etc.) and are widely used in biomedical and chemical research. The main advantages of liposomes include 1) Protective effect: Their bilayer structure can protect encapsulated molecules from enzymatic degradation, oxidation, and other influences, extending stability and activity; 2) Active targeting: Surface modifications enable active targeting, enhancing the concentration of drugs or molecules in specific tissues or cells; 3) Customizability: The composition and structure of liposomes can be adjusted according to needs, such as altering phospholipid types or adding targeting ligands. These properties make liposomes highly valuable in developing novel drug delivery systems, serving as nucleic acid carriers for gene transfection, studying cellular uptake mechanisms and drug release kinetics, as well as developing functional food additives to improve the bioavailability of nutritional components.

MCE contains 192 liposome compounds, which is a good tool for lipidomic-related studies.

Polysaccharides are long chains of carbohydrate molecules, consisting of multiple smaller monosaccharides. Polysaccharides are found mainly in natural sources such as plants, microorganisms, algae and animals. Polysaccharides have a large number of active functional groups, different chemical compositions and different molecular weight ranges, which determines their diversity in nature and structure. Also in the field of medical research, polysaccharides act as a class of functional compounds and thus play a role. For example, nanocarrier construction, immunomodulation and vaccine development, new strategies for antitumor therapy, tissue regeneration engineering applications and disease diagnosis. With the advancement of glycomics and synthetic biotechnology, human beings are moving from “knowing polysaccharides” to “designing polysaccharides”, which will provide innovative solutions for materials science, precision medicine and sustainable development.

MCE offers 67 polysaccharides that can be used in biomedical studies.

Amino acids, as one of the most fundamental organic compounds in living organisms, serve not only as the basic building blocks of proteins but also but also undertake the functions of energy supply, neurotransmitter synthesis, and maintenance of internal environment stability.Amino acid metabolic enzymes are a class of enzymes involved in the metabolic processes of amino acids, catalyzing their synthesis, breakdown, transformation, and interactions with other metabolic pathways. Abnormalities in amino acid metabolic enzymes can lead to various metabolic diseases, such as phenylketonuria and hyperammonemia, etc. Therefore, actively exploring and regulating the processes of amino acid metabolism is crucial for the development of drugs related to these diseases.

MCE designs a unique collection of 324 small molecules target amino acid metabolizing enzymes, which is an important tool for studying studying amino acid metabolism processes or metabolism-related drug development.

Hematopathy, also known as hematopoietic system diseases, are a class of diseases that hematopoietic system has abnormal changes. Common hematopathy include: aplastic anemia, myeloproliferative diseases, thalassemia, leukemia, lymphoma, myeloma and hemophilia, etc. In recent years, treatments for hematopathy have been developed. In particular, the treatment of malignant hematopathy developed from chemotherapy, radiotherapy, bone marrow development to immunotherapy, induced differentiation therapy, cell therapy, gene therapy and hematopoietic stem cell transplantation. Although these therapies have greatly improved the survival rate of patients, there are still problems such as low cure rate and easy recurrence in the treatment of hematopathy. Therefore, it is of great significance to actively search for new hematopathy therapeutic drugs.

MCE designs a unique collection of 4,131 anti-hematopathy small molecules, which is an effective tool for development and research of anti-hematopathy compounds.

DEL technology enables the simultaneous screening of millions or billions of compounds in a single tube by covalently linking each small molecule with a unique DNA sequence. Traditional DEL screening primarily focuses on identifying non-covalent binding molecules, where interactions with the target are reversible. In contrast, DNA‑encoded covalent library is an ultra‑high‑throughput screening library developed on the basis of conventional DNA‑encoded library technology. It incorporates controllable electrophilic covalent warheads capable of forming irreversible covalent bonds with amino acid residues at the active sites of target proteins, including Cys, Lys, Ser, Tyr, and others. This covalent binding enhances binding affinity, prolongs residence time at the target site, and has the potential to overcome challenges associated with traditional non-covalent inhibitors, such as drug resistance or off-target effects.

Each compound in the library contains both a binding domain and an electrophilic warhead. It first recognizes and binds to the target through non covalent interactions, and then forms a stable covalent bond with key amino acid residues to achieve irreversible inhibition. This library is specifically designed for the discovery of potent, long lasting, and highly selective covalent inhibitors, particularly for undruggable targets such as kinases, GPCRs, proteases, and mutant oncoproteins. Each molecule is uniquely labeled with a DNA barcode for molecular identification and sequencing decoding.

This library is an advanced and highly diverse collection, consists of 35 independent sub-libraries with a total scaleof 14 million compounds, It incorporates over 14 experimentally validated covalent warheads capable of targeting cysteine, lysine, arginine, aspartic acid and glutamic acid. This library is constructed with diverse drug like core scaffolds and integrated controllable covalent warheads, it features structural diversity, reaction spec

Hormones are a class of biologically active substances secreted by endocrine gland cells, which are transported through the circulatory system to various parts of the body, and precisely act on specific target organs or cells, playing a crucial role in regulating the growth, development, metabolism, and reproduction of organisms. The mechanisms of hormone action are diverse and complex. Some hormones (such as corticosteroids, vitamin D, and thyroid hormones) can enter the cell interior and interact with receptors in the nucleus, thereby regulating gene expression and affecting cell function. Other hormones (such as growth hormone and thyrotropin-releasing hormone) bind directly to receptors on the cell surface, exerting their effects by regulating enzyme activity or influencing the state of ion channels. Additionally, hormones play a key role in the study of endocrine and metabolic diseases, and are closely related to the development of diseases such as diabetes and thyroid diseases.

MCE has included 86 human hormone compounds, which is of great significance for the study of human metabolic pathways, and can also be used to build a metabonomics database.

Targeted Protein Degradation (TPD) is a novel and promising approach to drug development. It shows great potential for targeting proteins traditionally considered "undruggable" due to the lack of enzymatic function and absence of binding sites by tagging them for degradation or recruiting natural degradation mechanisms.

Molecular glues are a type of small-molecule degraders that primarily induce novel interactions between E3 ubiquitin ligases and target proteins, forming ternary complexes that lead to protein ubiquitination and subsequent proteasomal degradation. Compared with PROTACs, molecular glues generally have lower molecular weights, higher cell permeability, and better drug-like properties. Additionally, the design of molecular glues is relatively simple, without the requirements for complex linkers and ligand optimization. As a result, molecular glues have gradually emerged as a promising therapeutic approach for various diseases.

Multiple types of molecular glues have been reported previously. Analysis of co-crystal complex structures reveals that CRBN-related molecular glues are more versatile. Therefore, MCE researchers select active molecules related to these targets as probes for artificial intelligence (AI) screening.Subsequently, molecular docking technology was used to verify whether the screened molecules retained the key pharmacophore features. Ultimately, we obtained 317 molecular glue analogs, and these compounds serve as powerful tools for the research of molecular glues.

Amino acids are indispensable building blocks for life activities and are widely involved in key biological processes such as cell signal transduction, energy metabolism, gene expression regulation, and neurotransmitter synthesis. As components of proteins, 20 kinds of amino acids make up over one million kinds of proteins in the human body. These amino acids can be classified into nine types of "essential amino acids" that the human body cannot synthesize on its own and must obtain from food, as well as eleven types of "non-essential amino acids" that the human body can synthesize on its own.

MCE offers 20 kinds of amino acids provided which can be applied in research fields such as the study of amino acid metabolic processes, metabolite identification, food/cosmetic ingredient research, and the development of nutritional supplements.

Ionizable lipids are a class of specialized, functional lipid molecules with pH-sensitive charge characteristics. They are primarily divided into two major categories: ionizable cationic lipids and ionizable anionic lipids, though the term typically specifies ionizable cationic lipids within the biomedical field. Structurally, these lipids consist of an ionizable hydrophilic headgroup, a biodegradable linker, and hydrophobic tails. Their primary application is serving as the key delivery vehicle in lipid nanoparticles (LNPs) to encapsulate negatively charged nucleic acid macromolecules, such as mRNA vaccines, siRNA therapeutics, and CRISPR gene-editing components. In a physiological, neutral environment, they remain electrically neutral to minimize systemic toxicity and prolong circulation time. Upon entering the acidic microenvironment of cellular endosomes, however, they undergo protonation to become positively charged, thereby inducing membrane fusion and enabling the highly efficient intracellular release of the nucleic acid cargo. Consequently, they serve as the technological cornerstone for bringing nucleic acid therapies into clinical application.

To accelerate the translational process of cutting-edge nucleic acid drugs, MCE has meticulously constructed an ionizable lipid compound library containing 0 high-performance molecules, aiming to provide researchers and pharmaceutical professionals with a high-throughput, multi-dimensional lipid screening platform.

The TCA cycle (tricarboxylic acid cycle)—is also known as the Krebs cycle or the citric acid cycle (CAC). The TCA cycle is a series of chemical reactions that release stored energy through the oxidation of acetyl-CoA in carbohydrates, fats, and proteins.

For decades, the TCA cycle has been considered as the central pathway for cell oxidative phosphorylation to produce energy and biosynthesis. Research shows that TCA cycle is associated with many diseases, especially cancer. In colon carcinoma, liver cancer and other cancers, there are mutations that lead to the imbalance of TCA cycle metabolites, indicating that TCA cycle may be related to the occurrence of cancer. Understanding the role and molecular mechanism of TCA cycle in inhibiting or promoting cancer progression will promote the development of new metabolite-based cancer treatment methods in the future.

MCE supplies a unique collection of 26 key intermediates of the TCA cycle, which can be utilized for TCA-related research and metabolomics identification studies.

With the progress of modern cancer therapy, the life of cancer patients has been extended. However, after initial treatment and recovery, the development of secondary tumors often leads to cancer recurrence. Cancer stem cells are a small number of cells that tumor growth and reproduction depend on.

Cancer stem cells have strong self-renewal ability, which is the direct cause of tumor occurrence. In addition, cancer stem cells also have the ability to differentiate into different cell types, playing a crucial role in tumor metastasis and development. Chemotherapy and radiotherapy induced DNA damage and apoptosis are common cancer treatments. However, cancer stem cells can effectively protect cancer cells from apoptosis by activating DNA repair ability. Cancer stem cells are regarded as the key "seed" of tumor occurrence, development, metastasis and recurrence. Since its first discovery in leukemia in 1994, cancer stem cells have been considered a promising therapeutic target for cancer treatment.

MCE supplies a unique collection of 3,315 compounds targeting key proteins in cancer stem cells. MCE Cancer Stem Cells Compound Library is a useful tool for cancer stem cells related research and anti-cancer drug development.

Antibody-Drug Conjugates (ADCs), a new class of treatment for cancer, are composed with a monoclonal antibody, a linker and a cytotoxic agent also referred to as a payload. To date, several ADCs have received market approval and more than 60 ADCs are currently in clinical trials. ADCs are one of the fastest growing classes of oncology drugs worldwide.

The payload or cytotoxic agent is the most important unit in the ADC. ADC has the capability to kill cancer cell depending on the potency of the payload. MCE provides 116 highly potent cytotoxins that contain auristatin derivatives, maytansinoids, calicheamicin, duocarmycin, pyrrolobenzodiazepines (PBDs), etc.

Animal disease models are used in a variety of settings in basic research, such as studies on mechanisms of disease progression and evaluation new drugs. Animal models can be broadly classified into five categories: 1) experimental, 2) spontaneous, 3) negative, 4) orphan, 5) genetically engineered. Experimental models, which are induced artificially in the laboratory, are most common. Some small molecular compounds are usually used as inducers for animal models, such as Ceruletide for inflammatory model, Azoxymethane for tumor model. These inducers are useful tool in building animal models.

MCE offers a unique collection of 51 animal model inducers, involving inflammatory model, tumor model, nervous disease model, etc. MCE Animal Disease Model library is a powerful tool for the establishment of animal disease models.

Dipeptide compounds have attracted extensive attention in drug discovery and life science research due to their simple structures, ease of modification, and favorable biocompatibility. As small peptides composed of two amino acids, dipeptides exhibit diverse biological activities, including anti-inflammatory, antioxidant, antimicrobial, anticancer, and immunomodulatory effects, showing significant application potential in metabolic disorders, neurological diseases, and cancer research. Compared with traditional small molecules, dipeptide compounds possess favorable target-binding properties and high structural plasticity, making them valuable tools for drug screening and mechanism studies.

The MCE Dipeptide Compound Library contains 0 dipeptide compounds and can be applied to peptide drug discovery and development.

Chemical probes are simply reagents with high potency, selectivity and cell-permeability which play important roles in both fundamental and applied biological research. In their most common application, chemical probes can establish the tractability of a specific target. They are used to interrogate the relationship between a target and its phenotype (biological tractability) as well as an ability to modulate that phenotype using a small molecule. Otherwise, chemical probes also have had a major impact in enabling and accelerating discoveries along the path to pioneer medicines. They have helped to improve the understanding of targets and pathways and have created opportunities for proprietary drug discovery efforts to an extent that would not have been possible otherwise.

MCE provides a unique collection of 282 chemical probes with high potency (at least 100 nM potency), selectivity (at least 10-fold selectivity against any other target) and cell-permeability (at least 10 μM potency). MCE Chemical probe library is a useful tool for target identification and mechanism research.

Food additives are substances added to food to maintain or improve its safety, freshness, taste, texture, or appearance. All food additives used in food undergo a safety assessment, which includes rigorous testing, before they are approved, so all food additives are generally recognized as safe substances.

MCE supplies 452 approved food additives which are safe substances and can be used for drug discovery and other research.

Natural product have great diversity and structural complexity of scaffolds. And the number of their drugs represents a large number of sources of new pharmacological entities, so natural products are of great significance in drug discovery. The Dictionary of Natural Products (DNP) shows that natural products mainly come from plants, animals and microorganisms, and animal sources are the second important source of natural products. Animal derived natural products exist to varying degrees in almost all forms of animals, generally secondary metabolite extracted from organisms.

MCE provides a unique collection of 986 animal-sourced natural products. MCE Animal-Sourced Natural Product Library is a useful tool for drug discovery that can be used for high throughput screening (HTS) and high content screening (HCS).

Withdrawal or delisting drugs refer to drugs that are recalled or discontinued from the market due to low efficiency, serious side effects, financial and regulatory problems and other reasons. Once the drug is withdrawn from the market, it will cause heavy losses to the original research company that invested a lot of time, finance and other costs to develop the drug.

Adverse drug reaction (ADR) is the main reason for drug withdrawal from the market. ADR refers to the unexpected effects caused by the reasons such as the target-directed interaction during the treatment. However, studying the mechanism of these ADRs may just be a breakthrough in finding new indications. For example, thalidomide, the protagonist of the drug damage event that caused numerous "seal babies" deformed infants, was found to be due to the degradation of a transcription factor - SALL4 after delisting, which made thalidomide have a new clinical application. In 1998, it was approved by FDA for the treatment of leprosy nodular erythema, and in 2006, it was approved for the treatment of multiple myeloma. ADR study of delisted drugs can not only avoid the loss of drug development in advance but also bring hope to new indications.

MCE has sorted out 231 drug compounds withdrawn from the market through FDA, EMA and other authoritative platforms. Each compound has withdrawal records in at least one country/market. It is a useful tool for conducting research on drug side effects or drug toxicity mechanisms and discovering new indications of drugs.

Copper is an important co-factor of all biological enzymes, but if the concentration exceeds the threshold of maintaining the homeostasis mechanism, copper will lead to cytotoxicity. This death mechanism has been named "Cuproptosis".

The mechanism of cuproptosis distinct from all other known mechanisms of regulated cell death, including apoptosis, pyroptosis, necroptosis, and ferroptosis.

Copper combine with the lipoylated components of the tricarboxylic acid cycle (TCA), leading to lipoylated protein aggregation and subsequent loss of iron-sulfur cluster proteins, ultimately resulting in protein toxicity stress and cell death. Studies have shown that the necessary factors for cuproptosis include the presence of glutathione, mitochondrial metabolism of galactose and pyruvate, and glutamine metabolism.

Targeted regulation of cuproptosis is a potential choice to treat cancer, rheumatoid arthritis, and other diseases. For example, up-regulation of LIPT1 may inhibit the occurrence and development of tumors by destroying TCA in mitochondria and then inducing cuproptosis.

MCE supplies a unique collection of 394 cuproptosis-related compounds, all of which act on the targets or signaling pathways related to cuproptosis and may have in inhibitory or activated effect on cuproptosis. MCE Cuproptosis Library is a useful tool for drug research related to cancer, rheumatoid arthritis, and other diseases.

Tuberculosis (TB), usually caused by bacteria (Mycobacterium tuberculosis), is an infectious disease that mainly affects the lungs. According to the statistics of the World Health Organization (WHO), 10 million people suffer from tuberculosis every year, and 1.5 million people die of tuberculosis every year, which makes tuberculosis the number one killer of infectious diseases.

Tuberculosis can be cured through the standard 6-month course of treatment of four kinds of antibiotics. Common drugs include rifampicin and isoniazid. In some cases, TB bacteria do not respond to standard drugs, that is, patients with drug-resistant tuberculosis. The treatment of drug-resistant tuberculosis takes longer and is more complex. In the face of the resurgence of tuberculosis in the world and the rapid emergence of multi drug resistant tuberculosis, it is very important to develop new anti-tuberculosis drugs or new clinical treatment schemes for existing anti mycobacterium drugs.

MCE supplies a unique collection of 148 compounds with clear anti-tuberculosis activity. MCE Anti-tuberculosis Compound Library is a useful tool for anti-tuberculosis related research and anti-tuberculosis drug development

The TCA cycle (tricarboxylic acid cycle)—is also known as the Krebs cycle or the citric acid cycle (CAC). The TCA cycle is a series of chemical reactions that release stored energy through the oxidation of acetyl-CoA in carbohydrates, fats, and proteins.

For decades, the TCA cycle has been considered as the central pathway for cell oxidative phosphorylation to produce energy and biosynthesis. Research shows that TCA cycle is associated with many diseases, especially cancer. In colon carcinoma, liver cancer and other cancers, there are mutations that lead to the imbalance of TCA cycle metabolites, indicating that TCA cycle may be related to the occurrence of cancer. Understanding the role and molecular mechanism of TCA cycle in inhibiting or promoting cancer progression will promote the development of new metabolite-based cancer treatment methods in the future.

MCE supplies a unique collection of 72 compounds related to the TCA cycle. MCE TCA Cycle Compound Library is a useful tool for the TCA cycle related research and anti-cancer drug development.

Bacteria-derived natural products have long been recognized as an important resource for innovative drug discovery due to their remarkable structural diversity and broad spectrum of biological activities. Microorganisms such as actinomycetes, Bacillus species, and marine bacteria can produce a wide range of small molecules with unique chemical scaffolds, showing extensive application potential in anti-infective, anticancer, immunomodulatory, and metabolic disease research. Many classic drugs, including Streptomycin, Tetracycline, and Doxorubicin, are derived from bacteria-related natural products.

Natural products are characterized by enormous scaffold diversity and structural complexity, because of which, natural products do show a wide range of biological activities. Medicinal plants have been the major source of medicines over many centuries. About a quarter of all Food and Drug Administration (FDA) and/or the European Medical Agency (EMA) approved drugs are plant based, with well-known drugs such as Paclitaxel and Aspirin having been isolated from plants.

MCE provides a unique collection of 3,226 plant-sourced natural products. MCE Plant-Sourced Natural Product Library is a useful tool for drug discovery that can be used for high throughput screening (HTS) and high content screening (HCS).

Depression is a serious global affective disorder and one of the most common neurological diseases whose clinical manifestations are low mood, loss of interest, anhedonia, loss of energy, and fatigue, people with major depressive disorder (MDD) can even have suicidal thoughts and behaviors.

Currently available antidepressants have significant limitations, including a long time lag for a therapeutic response (weeks to months) and low response rates. This is particularly problematic for a disease with a high suicide rate. Therefore, the development of new antidepressant drugs is particularly urgent.

MCE offers a unique collection of 2,813 compounds with antidepressant activities or targeting the unique targets of depression. MCE Antidepressant Compound Library is a useful tool for exploring the mechanism of depression and discovering new drugs for depression.