Bioactivities

MCE Novel Bioactive Compound Library consists of 2,981 bioactive compounds with validated bioactivities tested by cell-based assays or biochemical assays. All compounds in this library are structurally novel and bioactivity diverse which makes it easier to discover new lead compounds. MCE Novel Bioactive Compound Library, as a supplement of MCE bioactive compound library (HY-L001), is a useful tool to screen new lead compounds.

Bioactive compounds are a general term for a class of substances that can cause certain biological effects in the body, which are the main source of small molecule drugs. These compounds generally penetrate cell membranes, act on specific target proteins in cells, regulate intracellular signaling pathways, and cause some changes in cell phenotype.

MCE high-throughput bioactive compound library integrates 28,789 spot and futures bioactive compounds with confirmed biological activities and clear targets. These compounds can also be used for signal pathway research, drug discovery and drug repurposing, etc.

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.

Bioactive compounds are a general term for a class of substances that can cause certain biological effects in the body, which are the main source of small molecule drugs. These compounds generally penetrate cell membranes, act on specific target proteins in cells, regulate intracellular signaling pathways, and cause some changes in cell phenotype.

MCE owns a unique collection of 32,758 compounds with confirmed biological activities and clear targets. These compounds include natural products, innovative compounds, approved compounds, and clinical compounds. This library is a useful tool for signal pathway research, drug discovery and drug repurposing, etc.

Bioactive Compound Library Plus, with more powerful screening capability, further complements Bioactive Compound Library (HY-L001) by adding some compounds with low solubility or solution stability (Part B) and some novel, rare or exclusive compounds (Part C) to this library. Overall, bioactive compound library plus (HY-L001P) includes tree parts: Part A, Part B and Part C. Compounds in Part A are equal to the products in HY-L001, which can be supplied in solution or solid form. Compounds in Part B and C are only supplied in solid form.

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 914 microbial metabolites, which is an important source of lead compounds and can be used for drug discovery.

New drug development is a time-consuming and high-cost process. Drug repurposing (also called drug repositioning, reprofiling or re‑tasking) offers various advantages over developing an entirely new drug for a given indication. First, the risk of failure is lower. Second, the time frame for drug development can be reduced. Third, less investment is needed. Approved and clinical drugs, especially after phase I drugs, have identified bioactivities, good pharmacokinetic characteristics and safety which are suitable for drug repurposing.

MCE Drug Repurposing Compound Library contains 5,106 approved drugs and passed phase Ⅰclinical drugs, which have been completed extensive preclinical and clinical studies and have well-characterized bioactivities, safety and bioavailability properties.

New drug development is a time-consuming and high-cost process. Drug repurposing (also called drug repositioning, reprofiling or re‑tasking) offers various advantages over developing an entirely new drug for a given indication. First, the risk of failure is lower. Second, the time frame for drug development can be reduced. Third, less investment is needed. Approved drugs have identified bioactivities, good pharmacokinetic characteristics and safety which are suitable for drug repurposing.

MCE owns a unique collection of 3,220 approved compounds which have been completed extensive preclinical and clinical studies and have well-characterized bioactivities, safety and bioavailability properties. MCE FDA-Approved Drug Library is a good tool for drug repurposing which could dramatically accelerate drug development.

New drug development is a time-consuming and high-cost process. Drug repurposing (also called drug repositioning, reprofiling or re‑tasking) offers various advantages over developing an entirely new drug for a given indication. First, the risk of failure is lower. Second, the time frame for drug development can be reduced. Third, less investment is needed. Approved drugs have identified bioactivities, good pharmacokinetic characteristics and safety which are suitable for drug repurposing.

MCE owns a unique collection of 3,211 approved compounds which have been completed extensive preclinical and clinical studies and have well-characterized bioactivities, safety and bioavailability properties. The package of this library is 96-well microplate with peelable foil seal, which makes the screening process easier and faster.

MCE EMA-Approved Drug Library consists of 723 EMA-approved drugs with high pharmacological diversity. All drugs in this library have been completed extensive preclinical and clinical studies and have well-characterized bioactivities, safety and bioavailability properties. MCE EMA-Approved Drug Library is a useful tool for drug repurposing which could dramatically accelerate drug development.

New drug development is a time-consuming and high-cost process. Drug repurposing (also called drug repositioning, reprofiling or retasking) offers various advantages over developing an entirely new drug for a given indication. First, the risk of failure is lower. Second, the time frame for drug development can be reduced. Third, less investment is needed. Approved drugs and pharmacopoeia collected compounds have identified bioactivities, good pharmacokinetic characteristics and safety which are suitable for drug repurposing.

MCE owns a unique collection of 3,729 compounds from approved institutions such as FDA, EMA, NMPA, PMDA, etc. or pharmacopoeia such as USP, BP, JP, etc. These compounds have well-characterized bioactivities, safety and bioavailability properties. MCE FDA Approved & Pharmacopeial Drug Library is a good tool for drug repurposing which could dramatically accelerate drug development.

Lipids are a diverse and ubiquitous group of compounds which have many key biological functions, such as acting as structural components of cell membranes, serving as energy storage sources and participating in signaling pathways. Several studies suggest that bioactive lipids have effects on the treatment of some mental illnesses and metabolic syndrome. For example, DHA and EPA are important for monoaminergic neurotransmission, brain development and synaptic functioning, and are also correlated with a reduced risk of cancer and cardiovascular disease in clinical and animal studies.

MCE supplies a unique collection of 1,266 lipid and lipid derivative related compounds including triglycerides, phospholipids, sphingolipids, steroids and their structural analogues or derivatives. MCE lipid compound library can be used for research in bioactive lipids, and high throughput screening (HTS) and high content screening (HCS).

New drug development is a time-consuming and high-cost process. Drug repurposing (also called drug repositioning, reprofiling or re‑tasking) offers various advantages over developing an entirely new drug for a given indication. First, the risk of failure is lower. Second, the time frame for drug development can be reduced. Third, less investment is needed. Approved drugs have identified bioactivities, good pharmacokinetic characteristics and safety which are suitable for drug repurposing.

MCE owns a unique collection of 3,640 approved compounds which have been completed extensive preclinical and clinical studies and have well-characterized bioactivities, safety and bioavailability properties. MCE FDA-Approved Drug Library Plus, with more powerful screening capability, further complements FDA-Approved Drug Library (HY-L022) by adding some compounds with low solubility or solution stability (Part B) to this library. All those supplementary are supplied in powder form.

MCE Targeted Diversity Library contains 2,300 compounds, covering more than 1000 targets and isoforms, such as GPCRs, Ion channel, variety of kinases, etc. 1-3 compounds with high potency and selectivity were carefully selected for each target and isoform. The bioactivity information of each compound has been clearly reported in the literatures. This library is a concise collection of small molecule compounds with comprehensive target coverage, which can be used for phenotypic screening at low cost.

From target identification to clinical research, traditional drug discovery and development is a time-consuming and costly process, which also bears high risk. Compared with traditional drug discovery, drug repositioning or repurposing, also known as old drugs for new uses can greatly shorten the development cycle and reduce development cost, which has become a new trend of drug development. After undergoing clinical trials, approved drugs have identified bioactivities, good pharmacokinetic characteristics and safety, which can greatly improve the success rate of drug discovery. A number of successes have been achieved, such as metformin for type 2 diabetes and thalidomide for leprosy and multiple myeloma, etc.

MCE provides a unique collection of 1,499 China NMPA (National Medical Products Administration) approved compounds, which have undergone extensive preclinical and clinical studies and have well-characterized bioactivities, safety and bioavailability properties. MCE NMPA-Approved Drug Library is a good tool for drug repurposing which could dramatically accelerate drug development.

New drug development is a time-consuming and high-cost process. Drug repurposing (also called drug repositioning, reprofiling or re‑tasking) offers various advantages over developing an entirely new drug for a given indication. First, the risk of failure is lower. Second, the time frame for drug development can be reduced. Third, less investment is needed. Approved and clinical drugs, especially after phase I drugs, have identified bioactivities, good pharmacokinetic characteristics and safety, which are suitable for drug repurposing.

MCE Drug Repurposing Compound Library plus contains 6,065 approved and passed phase I clinical drugs, which have been completed extensive preclinical and clinical studies and have well-characterized bioactivities, safety and bioavailability properties.

MCE Drug Repurposing Compound Library plus, with more powerful screening capability, further complement MCE Drug Repurposing Compound Library (HY-L035) by adding some compounds with low solubility or stability (Part B) to this library. All those supplementary compounds are supplied in powder form.

Small molecule covalent inhibitors, or irreversible inhibitors, are a type of inhibitors that exert their biological functions by irreversibly binding to target through covalent bonds. Compared with non-covalent inhibitors, covalent inhibitors have obvious advantages in bioactivity, such that covalent warheads can target rare residues of a particular target protein, thus leading to the development of highly selective inhibitors and achieving a more complete and continued target occupancy in living systems. In recent years, the distinct strengths of covalent inhibitors in overcoming drug resistance had been recognized. However, toxicity can be a real challenge related to this class of therapeutics due to their potential for off-target reactivity and has led to these drugs being disfavored as a drug class. The drug design and optimization of covalent inhibitors has become a hot spot in drug discovery.

MCE covalent inhibitor library contains 1,546 small molecules including identified covalent inhibitors and other bioactive molecules having common covalent reactive groups as warheads, such as acrylamides, activated terminal acetylenes, Sulfonyl fluorides/esters, cloracetamides, alkyl halides, epoxides, aziridines, disulfides, etc.

Cancer is the second leading cause of death worldwide and a serious threat to human health. Multiple treatments have been developed for cancer treatment, but new anti-cancer drugs still need to be developed urgently. Approved drugs, have well-characterized bioactivities, safety and bioavailability properties, will dramatically accelerate drug development.

MCE offers a unique collection of 1,520 approved drugs with anti-cancer activity, which can be used for discovery of new anti-cancer drugs or as positive compounds used for anti-cancer research.

The RNA-targeted bioactive compound library is a high-quality collection of small molecules specifically designed and curated to target RNA structures and functions. It is widely applied in cutting-edge drug discovery and life science research. Unlike traditional strategies that focus on protein targets, RNA-targeted compounds can directly modulate various functional RNA molecules by influencing their splicing, translation, stability, or structural conformation, thereby enabling precise intervention in key biological processes. In the field of drug development, these compounds provide a novel approach to addressing previously “undruggable” targets and have demonstrated significant potential in areas such as oncology, antiviral therapies, and neurodegenerative diseases. For example, by targeting disease-associated RNA structural domains or regulating the aberrant expression of non-coding RNAs, these compounds can effectively inhibit disease progression or restore normal cellular function. In mechanistic studies, RNA-targeted compounds serve as valuable chemical biology tools to elucidate the roles of RNA in gene expression regulation, cellular signaling pathways, and disease development.

The MCE RNA-targeted bioactive compound library contains 854 compounds, sourced from databases such as TargetRX Atlas and R-BIND. The library features excellent structural diversity and biological activity, making it suitable for high-throughput screening (HTS), target validation, phenotypic screening, and lead compound discovery. It represents a valuable resource for RNA-related research and innovative drug development.

Bioactive compounds are a general term for a class of substances that can cause certain biological effects in the body, which are the main source of small molecule drugs. These compounds generally penetrate cell membranes, act on specific target proteins in cells, regulate intracellular signaling pathways, and cause some changes in cell phenotype.

MCE owns a unique collection of 25,609 compounds with confirmed biological activities and clear targets. These compounds include natural products, innovative compounds, approved compounds, and clinical compounds. These can also be used for signal pathway research, drug discovery and drug repurposing, etc.

Peptides are a group of biologically active substances that are involved in various cellular functions of organisms. Peptides are often used in functional analysis, vaccine research and especially in the field of drug research and development. At present, more than 80 peptide drugs have reached the market for a wide range of diseases, including diabetes, cancer, osteoporosis, multiple sclerosis, HIV infection and chronic pain.

MedChemExpress (MCE) offers a comprehensive collection of 2,520 peptides, including bioactive peptides, amino acid derivatives, and blocking peptides. MCE Peptide Library can be used for peptide library screening, peptide drug discovery, vaccine development, target verification, structural activity research, etc.

Natural products are an attractive source with varied structures that exhibit potent biological activities, and desirable pharmacological profiles. The core scaffold of a natural product can also provide a biologically validated framework upon which to display diverse functional groups. Inspired by bioactive natural products, natural product-like compounds, occupying the same chemical space, are ideally suited to explore and to facilitate understanding of biological pathways.

MCE provides a unique collection of 45 natural product-like compounds that are structurally like Steroids, Tannins, Flavonoids, Quinones, Isoquinolines, etc. This library is an important source of lead compounds for drug discovery.

Protein Kinases (PTKs) are a class of phosphotransferases that phosphorylate proteins. Protein kinases participate in many signal transduction pathways including those involved with growth, differentiation, and cell division. Protein kinase not only plays an important role in the process of cell activation, but also its abnormal expression is closely related to the pathogenesis of many diseases. So far, the protein kinase family has become one of the most important drug targets. The most common drug targets include ALK, B-Raf, BCR-Abl, EGFR, and VEGFR.

MCE designs a unique collection of 4,286 bioactive compounds targeting protein kinases, which is an important tool for the development of drug targeting protein kinases.

New drug development is a time-consuming and high-cost process. Drug repurposing (also called drug repositioning, reprofiling or re‑tasking) offers various advantages over developing an entirely new drug for a given indication, such as lower risk and less investment. Clinical drugs have confirmed bioactivities, clear mechanisms and high safety that are suitable for drug repurposing.

MCE owns a unique collection of 2,530 clinical compounds that refer to various research areas including anti-cancer, anti-infection, anti-inflammation, nervous disease. Those compounds are of detailed information on clinical development status, research area, targets, etc.

Antimicrobial Peptides (AMPs), also known as antimicrobial peptides or antibiotic peptides, are a class of polypeptides encoded by specific genes in various biological cells and induced by external stimuli. They exhibit broad-spectrum bioactivity against bacteria, fungi, viruses, protozoa, and even tumor cells. AMPs serve as crucial effector molecules in the host's innate immune system.Due to their wide antimicrobial spectrum, low toxicity to normal cells of higher animals, high safety profile, low tendency to induce resistance, and additional benefits such as immune enhancement and antioxidant effects, antimicrobial peptides hold significant promise in new drug development.

MCE offers 57 types of antimicrobial peptides, which can be applied in high-throughput screening for research in anti-infection therapies, immunotherapy, anticancer drug development, and agricultural disease control.

Kinases are enzymes that catalyze the addition of phosphate groups to substrate molecules, a process known as phosphorylation. Protein phosphorylation serves as a critical regulatory mechanism for numerous cellular processes, including cell division, metabolism, and signal transduction. The human genome encodes over 500 kinases, which collectively regulate approximately 50% of cellular functions. Due to their pivotal roles, kinases represent one of the most important target classes in drug development.

Kinase inhibitors can selectively block the activity of disease-associated kinases, making them valuable therapeutics for conditions such as cancer and inflammatory diseases. FDA-approved kinase inhibitors have undergone extensive preclinical and clinical studies, demonstrating high bioactivity, favorable safety profiles, and good bioavailability, rendering them suitable for investigating new therapeutic indications.

A protease (also called a peptidase, proteinase, or proteolytic enzyme) is an enzyme that catalyzes proteolysis, breaking down proteins into smaller polypeptides or single amino acids, and spurring the formation of new protein products. Proteases play important roles in regulating multiple biological processes in all living organisms, such as regulating the fate, localization, and activity of many proteins, modulating protein-protein interactions, creating new bioactive molecules, contributing to the processing of cellular information, and generating, transducing, and amplifying molecular signals.

Proteases are important targets in drug discovery. Some protease inhibitors are often used as anti-virus drugs and anti-cancer drugs. MCE offers a unique collection of 914 protease inhibitors. MCE Protease Inhibitor Library is critical for drug discovery and development.

Boric acid is a stable and usually non-toxic group widely used in modern synthesis to form C-C and C-heteroatom bonds. Boric acid exhibits exquisite reversible coordination characteristics and can be explored as a molecular construction tool, with specific mechanisms for controlling the structure and biological characteristics of bioconjugates. Boric acid has various activities, such as anticancer, antibacterial, and antiviral activities. In drugs, boric acid mainly exists in the form of arylboronic acid. In addition to this form, heterocycles containing boric acid, such as pyridine, pyrrole, and indole derivatives, are also very useful in pharmaceutical chemistry. Molecular modification by introducing boric acid groups into bioactive molecules has been shown to alter selectivity, physicochemical, and pharmacokinetic characteristics, and improve existing activity.

MCE designs a unique collection of 164 boronic acid compounds. It is a good tool to be used for research on cancer and other diseases.

Cyclic peptides are polypeptide chains taking cyclic ring structure, which exhibit diverse biological activities, such as antibacterial activity, immunosuppressive activity and anti-tumor activity. Cyclic peptides, with the features of good binding affinity, target selectivity and low toxicity, show great success as therapeutics. Multiple cyclic peptides are currently in clinical use, for examples, gramicidin and tyrocidine with bactericidal activity, cyclosporin A with immunosuppressive activity, and vancomycin with antibacterial activity. Furthermore, cyclic peptides usually have the sufficient size and a balanced conformational flexibility/rigidity for binding to flat protein-protein interaction (PPI) interfaces, which have potential to develop PPI drugs.

MCE offers a unique collection of 97 cyclic peptides, all of which have good bioactivities. MCE Cyclic Peptide Library is a powerful tool for drug discovery and PPI inhibitor screening.

G protein-coupled receptors (GPCRs) are membrane proteins in humans and one of the most important targets in drug discovery. Approximately 35% of launched drugs are targeted GPCRs, making them a crucial class of targets in drug discovery.

The orthosteric site of a GPCR is its endogenous ligand’s (such as neurotransmitters or hormones) binding site. This site plays a central role in signal transduction. Small molecules binding to this site typically contain a protonatable amino group, enabling the formation of salt bridges or hydrogen bonds with acidic residues in the binding pocket. In contrast, the allosteric site does not directly initiate signaling but modulates the signal intensity of the GPCR by altering or stabilizing the conformation of the orthosteric site. Small molecules binding to the allosteric site often contain multiple aromatic rings to occupy hydrophobic pockets and achieve their functional effects.

MCE has collected over 7,115 reported bioactive molecules targeting GPCRs, covering Class A, B, and C GPCRs. These small molecules were subjected to AI representation to extract 2D and 3D features. Subsequently, we do screening by AI score based on similarity to identify molecules in diversity library highly similar to the reported bioactive molecules in both 2D and 3D, with a threshold greater than 0.7. Further screening based on cLogP was applied to select molecules with good lipophilicity, which facilitates the binding of small molecules to GPCRs. This diversity library can be widely applied to the discovery of compounds targeting GPCR proteins.

Accumulating evidence has revealed that intestinal microbiota play an important role in human health and disease, including cardiovascular diseases, inflammatory bowel disease, diabetes, obesity, cancer, and depression, etc. Changes in the composition of gut microbiota associated with disease, referred to as dysbiosis, have been linked to pathologies. Indeed, the gut microbiome functions like an endocrine organ, generating bioactive metabolites which play important roles in human metabolism, health, and disease. Gut microbiome has become a novel therapeutic target for many diseases. Analysis and identification of gut microbial metabolite will contribute to the development of therapeutic methods.

In order to meet the need of gut microbiome research, MCE carefully selected a unique collection of 475 gut microbial metabolites. MCE gut microbial metabolite library is a powerful tool for gut microbiome research and gut microbiome -related drug discovery.

Dietary supplement, also known as nutritional supplement or food supplement, include dietary components such as vitamins, minerals, and amino acids. The unique value of dietary supplement is particularly significant in the post-pandemic era. Compared to traditional medication, dietary supplement is often more readily accepted by the public due to their higher safety profile and the natural origin. By orally supplementing essential nutrients and bioactive substances, dietary supplement can help to enhance the body's health level and reduce the risk of diseases. For certain chronic conditions, proper dietary supplement can also serve as a powerful adjunct to conventional medical treatment, enhancing the effectiveness of medication.

A histone modification, a covalent post-translational modification (PTM) to histone proteins, includes methylation, phosphorylation, acetylation, ubiquitylation, and sumoylation, etc. In general, histone modifications are catalyzed by specific enzymes that act predominantly at the histone N-terminal tails involving amino acids such as lysine or arginine, as well as serine, threonine, tyrosine, etc. The PTMs made to histones can impact gene expression by altering chromatin structure or recruiting histone modifiers. Histone modifications act in diverse biological processes such as transcriptional activation/inactivation, chromosome packaging, and DNA damage/repair. Deregulation of histone modification contributes to many diseases, including cancer and autoimmune diseases.

MCE owns a unique collection of 904 bioactive compounds targeting Epigenetic Reader Domain, HDAC, Histone Acetyltransferase, Histone Demethylase, Histone Methyltransferase, Sirtuin, etc. Histone Modification Research Compound Library is a useful tool for histone modification research and drug screening.

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.

Natural products are small molecules produced naturally by any organism including primary and secondary metabolites. Natural sources may lead to basic research on potential bioactive components for commercial development as lead compounds in drug discovery.

Nature has been a source of medicinal agents for thousands of years, and an impressive number of modern drugs have been isolated from natural sources, many based on their use in traditional medicine. With the development of new molecular targets, there is an increasing demand for novel molecular diversity for screening. Natural products will play a crucial role in meeting this demand through the continued investigation of world’s bio-diversity, much of which remains unexplored.

MCE provides a unique collection of 4,974 natural compounds that contain Saccharides and Glycosides, Phenylpropanoids, Quinones, Flavonoids, Terpenoids and Glycosides, Steroids, Alkaloid, Phenols, Acids and Aldehydes. Natural Product Library is a useful tool for drug discovery that can be used for high throughput screening (HTS) and high content screening (HCS).

Immuno-Oncology is a type of immunotherapy that has the specific purpose of treating cancer. It works by stimulating our immune system to fight back. Normally, our immune system is able to destroy cancer cells in our body, however sometimes cancer cells can adapt and mutate, effectively hiding from our immune system. This is when tumors can develop and become a threat to our health. Immuno-oncology involves mobilizing lymphocytes to recognize and eliminate cancer cells using the body’s immune system. There are several immuno-oncology treatments available, including Immune cell therapy (CAR-T), monoclonal antibodies (mABs) and checkpoint inhibitors, cytokines and cancer vaccines.

MCE Small Molecule Immuno-Oncology Compound Library offers 783 bioactive tumor immunology compounds that target some important checkpoints such as PD1/PD-L1, CXCR, Sting, IDO, TLR, etc. This library is a useful tool for Immuno-oncology research.

Natural products are small molecules produced naturally by any organism including primary and secondary metabolites. Natural sources may lead to basic research on potential bioactive components for commercial development as lead compounds in drug discovery.

Nature has been a source of medicinal agents for thousands of years, and an impressive number of modern drugs have been isolated from natural sources, many based on their use in traditional medicine. With the development of new molecular targets, there is an increasing demand for novel molecular diversity for screening. Natural products will play a crucial role in meeting this demand through the continued investigation of world’s bio-diversity, much of which remains unexplored.

MCE provides a unique collection of 6,174 natural compounds that contains Saccharides and Glycosides, Phenylpropanoids, Quinones, Flavonoids, Terpenoids and Glycosides, Steroids, Alkaloid, Phenols, Acids and Aldehydes. Natural Product Library Plus, with more powerful screening capability, further complements Natural Product Library (HY-L021) by adding some compounds with low solubility or solution stability (Part B) to this library. All those supplementary are supplied in powder form.

Natural products are an attractive source with varied structures that exhibit potent biological activities, and desirable pharmacological profiles. The core scaffold of a natural product can also provide a biologically validated framework upon which to display diverse functional groups. Inspired by bioactive natural products, natural product-like compounds, occupying the same chemical space, are ideally suited to explore and to facilitate understanding of biological pathways.

MCE 10K Natural Product-like Compound Library consists of 10,000 natural product-like compounds. Each compound has scaffold of natural products or Tanimoto coefficient >0.6 with natural products. The natural-likeness scoring of these compounds is >-2. What’s more, compounds in the library are drug-like and readily available for re-supply, making it a powerful tool for new drug research and development. It can be widely applied in high-throughput screening (HTS) and high-content screening (HCS).

Natural products are an attractive source with varied structures that exhibit potent biological activities, and desirable pharmacological profiles. The core scaffold of a natural product can also provide a biologically validated framework upon which to display diverse functional groups. Inspired by bioactive natural products, natural product-like compounds, occupying the same chemical space, are ideally suited to explore and to facilitate understanding of biological pathways.

MCE 5K Natural Product-like Compound Library consists of 5,000 natural product-like compounds. Each compound has scaffold of natural products or Tanimoto coefficient >0.6 with natural products. The natural-likeness scoring of these compounds is >-2. What’s more, compounds in the library are drug-like and readily available for re-supply, making it a powerful tool for new drug research and development. It can be widely applied in high-throughput screening (HTS) and high-content screening (HCS).

New drug development is a time-consuming and high-cost process. Drug repurposing (also called drug repositioning, reprofiling or re‑tasking) offers various advantages over developing an entirely new drug for a given indication, such as lower risk and less investment. Clinical drugs have confirmed bioactivities, clear mechanisms and high safety that are suitable for drug repurposing.

MCE owns a unique collection of 3,217 clinical compounds that refer to various research areas including anti-cancer, anti-infection, anti-inflammation, nervous disease. Those compounds are of detailed information on clinical development status, research area, targets, etc. Clinical Compound Library Plus, with powerful screening capability, further complements Clinical Compound Library (HY-L026) by adding some compounds with low solubility or solution stability (Part B) to this library. All those supplementary are supplied in powder form.

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.

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.

Protein lactylation, an emerging post-translational modification identified in recent years, plays a critical role in linking cellular metabolic reprogramming, epigenetic regulation, and signaling networks. Based on a systematic framework encompassing lactate metabolism, lactylation, and downstream signaling pathways, this compound library comprehensively targets multiple regulatory layers, including histone modification enzymes (such as p300 and HDACs), key glycolytic enzymes (such as PKM2, LDHA, and GAPDH), transcriptional regulators (such as STAT3, HMGB1, and p53), as well as central signaling pathway nodes including HIF-1α, NF-κB, and PI3K-AKT-mTOR. This integrated design enables a comprehensive representation of the regulatory roles of lactylation across the “metabolism–epigenetics–signaling” axis.

MCE has assembled a collection of 5,793 known bioactive compounds and potential functional molecules, making this library suitable for a wide range of applications, including high-throughput drug screening, inhibitor identification, and mechanistic studies. It can be used to systematically evaluate the functional roles of lactylation in biological processes such as tumor metabolism, immune regulation, and inflammatory responses, and to efficiently identify small-molecule candidates with regulatory potential, thereby facilitating the development of innovative therapeutics targeting the interplay between metabolism and epigenetic regulation.

Small molecule covalent inhibitors, or irreversible inhibitors, are a type of inhibitors that exert their biological functions by irreversibly binding to target through covalent bonds. Compared with non-covalent inhibitors, covalent inhibitors have obvious advantages in bioactivity, such that covalent warheads can target rare residues of a particular target protein, thus leading to the development of highly selective inhibitors and achieving a more complete and continued target occupancy in living systems. In recent years, the distinct strengths of covalent inhibitors in overcoming drug resistance had been recognized. However, toxicity can be a real challenge related to this class of therapeutics due to their potential for off-target reactivity and has led to these drugs being disfavored as a drug class. The drug design and optimization of covalent inhibitors has become a hot spot in drug discovery.

MCE Lead-like Covalent Screening Library offers a valuable resource of 1,049 lead-like compounds with commonly used covalent warheads. These warheads, such as acrylamide, activated terminal alkyne, acyloxymethyl ketone, and boronic acid, are capable of reacting with specific amino acid residues, including cysteine, lysine, serine, and histidine. The inclusion of these reactive warheads in the library allows researchers to explore the potential of covalent inhibition, a powerful approach in drug discovery.

Small molecule covalent inhibitors, or irreversible inhibitors, are a type of inhibitors that exert their biological functions by irreversibly binding to target through covalent bonds. Compared with non-covalent inhibitors, covalent inhibitors have obvious advantages in bioactivity, such that covalent warheads can target rare residues of a particular target protein, thus leading to the development of highly selective inhibitors and achieving a more complete and continued target occupancy in living systems. In recent years, the distinct strengths of covalent inhibitors in overcoming drug resistance had been recognized. However, toxicity can be a real challenge related to this class of therapeutics due to their potential for off-target reactivity and has led to these drugs being disfavored as a drug class. The drug design and optimization of covalent inhibitors has become a hot spot in drug discovery.

MCE covalent inhibitor library contains 6,166 small molecules including identified covalent inhibitors and other molecules having common covalent reactive groups as warheads, such as acrylamides, activated terminal acetylenes, sulfonyl fluorides/esters, cloracetamides, alkyl halides, epoxides, aziridines, disulfides, etc.

MCE Covalent inhibitor Library plus, with more powerful screening capability, further complement Covalent inhibitor Library (HY-L036) by adding some fragment compounds with covalent warheads.

Macrocyclic compounds (≥12-atom cyclic small molecules/peptides) have unique physicochemical properties. They form preorganized conformations with high binding affinity/selectivity, target traditional small-molecule-inaccessible proteins, and bridge small-molecule drugs and biological agents. As key protein phosphorylation enzymes, kinases are linked to tumors, COPD, etc., and are critical therapeutic targets. Traditional small-molecule kinase inhibitors lack selectivity, causing off-target toxicity, low bioavailability, and acquired resistance. Macrocycles’ semi-rigid structure restricts conformations, boosts binding selectivity, optimizes pharmacokinetics, and makes macrocyclization a core kinase inhibitor optimization strategy.

Thousands of bioactive macrocycles were curated from ChEMBL. Via Transformer, macrocyclization was converted into a chemical language translation task, enabling end-to-end macrocycle generation from linear precursors with simplified inputs. Macformer achieves efficient, automated linear molecule macrocyclization via deep learning; generated macrocycles have diversity, novelty, biocompatibility, and cover broader chemical space.

MCE collected thousands of marketed/clinical kinase inhibitors, using their fragments for macrocyclization to generate derivatives. After evaluating synthetic accessibility and physicochemical properties, a million-scale virtual macrocyclic library was built for kinase-related virtual and AI-driven screening.

Macrocyclic compounds (≥12-atom cyclic small molecules/peptides) have unique physicochemical properties. They form preorganized conformations with high binding affinity/selectivity, target traditional small-molecule-inaccessible proteins, and bridge small-molecule drugs and biological agents. As key protein phosphorylation enzymes, kinases are linked to tumors, COPD, etc., and are critical therapeutic targets. Traditional small-molecule kinase inhibitors lack selectivity, causing off-target toxicity, low bioavailability, and acquired resistance. Macrocycles’ semi-rigid structure restricts conformations, boosts binding selectivity, optimizes pharmacokinetics, and makes macrocyclization a core kinase inhibitor optimization strategy.

Thousands of bioactive macrocycles were curated from ChEMBL. Via Transformer, macrocyclization was converted into a chemical language translation task, enabling end-to-end macrocycle generation from linear precursors with simplified inputs. Macformer achieves efficient, automated linear molecule macrocyclization via deep learning; generated macrocycles have diversity, novelty, biocompatibility, and cover broader chemical space.

MCE collected thousands of marketed/clinical kinase inhibitors, using their fragments for macrocyclization to generate derivatives. After evaluating synthetic accessibility and physicochemical properties, a million-scale virtual macrocyclic library was built for kinase-related virtual and AI-driven screening.

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.

Mitochondrial autophagy refers to the selective encapsulation and degradation of damaged mitochondria by cells through the autophagy mechanism, thereby maintaining mitochondrial and cellular homeostasis. The concept of mitochondrial autophagy has received extensive attention since it was proposed. Current studies have shown that the mechanisms of mitochondrial autophagy can generally be divided into two categories: Ubiquitin-dependent pathways and Ub-independent pathways. In addition, mitochondrial autophagy is a research hotspot related to the pathogenesis of neurodegenerative diseases, cardiovascular diseases, cancer, metabolic diseases and other clinical diseases. Therefore, high-throughput screening based on mitochondrial autophagy can effectively screen out compounds that are closely related to the occurrence of diseases and analyze their mechanisms.

MCE can provide a library of 590 mitophagy compounds, which can be used for drug development and mechanism research in cancer, immunity, infection and other hot research fields.

Pesticide is a single substance or mixture that can be used to prevent, mitigate, iminate pests or as a plant conditioner, defoliant or desiccant. In recent years, scientists have proposed the concept of "Molecules to Ecosystems", bringing the concept of molecular biology to understand the impact of pesticides, degradation and relationship with the environment or organisms. MCE integrates effective compounds approved as pesticides by agencies such as the Environmental Protection Agency (EPA), China Pesticide Information Network and some insecticidal compounds with potential for agricultural applications.

MCE can provide a library of 499 pesticide compounds that are tool compounds for relevant research.

O-Glycosidase is highly specific and can release Galβ1-3GalNAc from serine, threonine residues or as part of a glycopeptide or glycoprotein. Applied to glycoprotein biosynthesis analysis, O-glycan bioactive protein O-glycosylation detection and binding site analysis.