Chaotropic agent

Glutamine is an important metabolic fuel that helps rapidly proliferating cells meet the increased demand for ATP, biosynthetic precursors, and reducing agents. Glutamine Metabolism pathway involves the initial deamination of glutamine by glutaminase(GLS), yielding glutamate and ammonia. Glutamate is converted to the TCA cycle intermediate α-ketoglutarate (α-KG) by either glutamate dehydrogenase (GDH) or by the alanine or aspartate transaminases (TAs), to produce both ATP and anabolic carbons for the synthesis of amino acids, nucleotides and lipids. During periods of hypoxia or mitochondrial dysfunction, α-KG can be converted to citrate in a reductive carboxylation reaction catalyzed by IDH2. The newly formed citrate exits the mitochondria where it is used to synthesize fatty acids and amino acids and produce the reducing agent, NADPH.

Cancer cells display an altered metabolic circuitry that is directly regulated by oncogenic mutations and loss of tumor suppressors. Mounting evidence indicates that altered glutamine metabolism in cancer cells has critical roles in supporting macromolecule biosynthesis, regulating signaling pathways, and maintaining redox homeostasis, all of which contribute to cancer cell proliferation and survival. Thus, intervention in glutamine metabolic processes could provide novel approaches to improve cancer treatment.

MCE owns a unique collection of 1,827 compounds targeting the mainly proteins and enzymes involved in glutamine metabolism pathway. Glutamine Metabolism compound library is a useful tool for intervention in glutamine metabolic processes.

Covalent inhibitors are small molecules that can bind specifically to target proteins through covalent bonds and inhibit their biological functions. Although for a long time, covalent targeting has been playing a subordinate role in drug discovery, with an increasing number of reports on successful clinical applications of such drugs, the potential of these agents is now being acknowledged.

Covalent ligands rely on reactive groups (“warheads”), and new warheads are key to expanding the scope of covalent modalities. Through careful selection, we constructed a structural filter containing over 110 electrophilic groups. By analyzing the electrophilic fragments selected by the structural filter, we removed any molecules with trivial or undesirable structural features. Ultimately, we obtained 8,900 fragment molecules with covalent modification potential, which can target various reactive amino acid residues and can be used for fragment-based covalent drug discovery.

Antibiotics are types of antimicrobial products used for the treatment and prevention of bacterial infections. Antibiotics can kill or inhibit bacterial growth. Although the target of an antibiotic is bacteria, some antibiotics also attack fungi and protozoans. However, antibiotics rarely have an effect on viruses. The major mechanism underlying antibiotics is the inhibition or regulation of enzymes involved in cell wall biosynthesis, nucleic acid metabolism and repair, protein synthesis, or disruption of membrane structure. Many of these cellular functions targeted by antibiotics are most active in multiplying cells. Since there is often overlap in these functions between prokaryotic bacterial cells and eukaryotic mammalian cells, it is not surprising that some antibiotics have also been found to be useful as anticancer agents.

MCE supplies a unique collection of 748 antibiotics, including penicillins, cephalosporins, tetracyclines, macrolides, etc. MCE Antibiotics Library is a useful tool for anti-bacterial or anti-cancer drugs discovery.

Covalent inhibitors are small molecules that can bind specifically to target proteins through covalent bonds and inhibit their biological functions. Although for a long time, covalent targeting has been playing a subordinate role in drug discovery, with an increasing number of reports on successful clinical applications of such drugs, the potential of these agents is now being acknowledged. Currently, cysteine is the most common covalent amino acid residue in a variety of covalent drugs, and various warheads have been developed that can react with cysteine, providing the key building blocks for covalent drugs to form covalent bonds.

To meet the development needs of covalent inhibitors targeting cysteine, MCE has designed a unique collection of 5,267 compounds with different covalent warheads that target cysteine. The MCE Cysteine Targeted Covalent Library is designed using the following covalent warheads: Acrylamides, Propiolic acid ester, Dimethylamine functionalized acrylamides, Chloroacetamides, Acrylonitrile, 2-Cyanoacrylamide, Aziridine, Haloacetamide, etc.

Cancer is a multi-step process which involves initiation, promotion and progression. Chemical carcinogens can alter any of these processes to induce their carcinogenic effects. People are continuously exposed exogenously to varying amounts of chemicals that have been shown to have carcinogenic or mutagenic properties in experimental systems. Exposure can occur exogenously when these agents are present in food, air or water, and also endogenously when they are products of metabolism or pathophysiologic states such as inflammation. The administration of chemical carcinogens is one of the most commonly used methods to induce tumors in several organs in laboratory animals in order to study oncologic diseases of humans. MCE offers a unique collection of 147 chemical carcinogens which have been identified with carcinogenic activity either in humans or in animal models. MCE Tumorigenesis-Related Compound Library is a powerful tool for studying oncologic diseases of humans. Standard opration based on safety data sheet will not cause harm to the body.

The high rates of morbidity and mortality caused by fungal infections are associated with the current limited antifungal arsenal and the high toxicity of the compounds. Additionally, identifying novel drug targets is challenging because there are many similarities between fungal and human cells. The most common antifungal targets include fungal RNA synthesis and cell wall and membrane components, though new antifungal targets are being investigated. Nonetheless, fungi have developed resistance mechanisms, such as overexpression of efflux pump proteins, overexpression and changes in drug targets and biofilm formation, emphasizing the importance of discovering new antifungal drugs and therapies. Due to the limited antifungal arsenal, researchers have sought to improve treatment via different approaches, such as the combination of antifungal drugs, development of new formulations for antifungal agents and modifications to the chemical structures of traditional antifungals, etc.

MCE offers a unique collection of 585 compounds with validated antifungal activities. MCE antifungal compound library is an effective tool for drug repurposing screening, combination screening and biological investigation.

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 5,121 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).

Cardiovascular diseases (CVDs) are a group of disorders of the heart and blood vessels which include coronary heart disease, cerebrovascular disease, peripheral arterial disease, rheumatic heart disease, etc. CVDs are the number 1 cause of death globally. Smoking, unhealthy nutrition, aging population, lack of physical activity, arterial hypertension, or diabetes can promote cardiovascular disease like myocardial infarction or stroke. It is multifactorial and encompasses a multitude of mechanisms, such as eNOS uncoupling, reactive oxygen species formation, chronic inflammatory disorders and abnormal calcium homeostasis. Antioxidant, anti-inflammatory and anti-diabetes agents may reduce the cardiovascular disease risk.

MCE supplies a unique collection of 2,468 compounds with confirmed anti-cardiovascular activity. These compounds mainly target metabolic enzyme, membrane transporter, ion channel, inflammation related signaling pathways. MCE Anti-Cardiovascular Disease Compound Library can be used for cardiovascular diseases related research and high throughput and high content screening for new drugs.

Pain is a kind of distressing feeling caused by the stimulation of tissue damage. According to the International Association for the Study of Pain (IASP), pain is defined as ”An unpleasant sensory and emotional experience associated with actual or potential tissue damage, or described in terms of such damage”.

Pain is usually classified according to its location, duration, underlying causes, and intensity. For example, acute and chronic pain, muscle pain, and nerve pain. Pain is the main symptom of most diseases, which seriously affects the quality of life and body function of patients. In the medical treatment of pain, anti-inflammatory drugs and opioid analgesic agents have traditionally been used, but the side effects are serious. In recent years, targeted drugs targeting the ERK/MAPK pathway or other targets have gradually become a research hotspot.

MCE supplies a unique collection of 3,530 compounds targeting key proteins in the pain system. MCE Pain-Related Compound Library is a useful tool for pain related research and anti-pain drug development.

The immune system is a host defense system comprising many biological structures and processes within an organism that protects against disease. To function properly, an immune system must detect a wide variety of agents, known as pathogens, from viruses to parasitic worms, and distinguish them from the organism's own healthy tissue. Inflammation is also the body's attempt at self-protection to remove harmful stimuli and begin the healing process. It’s part of the body's immune response. The immune system recognizes damaged cells, irritants, and pathogens, and inflammation begins the healing process. Inflammatory abnormalities are a large group of disorders that underlie a vast variety of human diseases. The immune system is often involved with inflammatory disorders, demonstrated in both allergic reactions and some myopathies, with many immune system disorders resulting in abnormal inflammation.

MCE designs a unique collection of 8,643 compounds that are useful tool for Immunology/Inflammation research or autoimmune inflammatory diseases drug discovery.

Covalent inhibitors are small molecules that can bind specifically to target proteins through covalent bonds and inhibit their biological functions. Although for a long time, covalent targeting has been playing a subordinate role in drug discovery, with an increasing number of reports on successful clinical applications of such drugs, the potential of these agents is now being acknowledged. Currently, cysteine is the most common covalent amino acid residue in a variety of covalent drugs, and various warheads have been developed that can react with cysteine, providing the key building blocks for covalent drugs to form covalent bonds.

To meet the development needs of covalent inhibitors targeting cysteine, MCE has designed a unique collection of 3,728 fragments with different covalent warheads that target cysteine. The MCE Cysteine Targeted Covalent Fragment Library is designed using the following covalent warheads: Acrylamides, Propiolic acid ester, Dimethylamine functionalized acrylamides, Chloroacetamides, Acrylonitrile, 2-Cyanoacrylamide, Aziridine, Haloacetamide, etc. All fragments are pre-filtered with the Rule of Three restrictions which can be used for fragment-based covalent drug development.

Cosmetics are complex mixtures formulated through the rational blending and processing of various natural, synthetic, or extracted raw materials. The ingredients used in cosmetics are diverse in type and functionality. Based on their properties and applications, cosmetic ingredients can generally be classified into two main categories: base materials and auxiliary ingredients. The former constitutes the primary component of cosmetics, accounting for a significant proportion in formulations and serving as the key functional substances. Auxiliary ingredients, on the other hand, play roles in shaping the product, ensuring stability, or imparting color, fragrance, and other specific characteristics.Establishing a systematic ingredient database is of great significance for cosmetic research and development. By analyzing the physicochemical properties (such as oil-water partition coefficients and molecular weight distribution), biological activity mechanisms (such as antioxidant pathways and cellular signaling regulation), and compatibility of ingredients, the database can provide precise guidance for formulation design. This approach helps shorten the development cycle of cosmetic/skincare products and reduces trial-and-error costs.

MCE offers 626 types of cosmetic ingredient compounds, including antioxidants, humectants, emulsifiers, film-forming agents, and more.

Glycolysis is a series of metabolic processes by which one molecule of glucose is catabolized to two molecules of pyruvate with a net gain of two ATP. Glycolysis takes place in 10 steps and catalyzed by a series of enzyme, such as hexokinase, Glucose-6-phosphate isomerase, Phosphofructokinase, etc. Glycolysis is used by all cells in the body for energy generation.

Most cancer cells exhibit increased glycolysis and use this metabolic pathway for generation of ATP as a main source of their energy supply. This phenomenon is known as the Warburg effect and is considered as one of the most fundamental metabolic alterations during malignant transformation. Because increased aerobic glycolysis is commonly seen in a wide spectrum of human cancers, development of novel glycolytic inhibitors as a new class of anticancer agents is likely to have broad therapeutic applications.

MCE provides a unique collection of 1,379 glycolysis compounds that mainly target hexokinase, glucokinase, enolase, pyruvate kinase, PDHK, etc. MCE Glycolysis Compound Library is a useful tool for glucose metabolism research and anti-cancer drug discovery.

Ovarian cancer is the most common cause of death in female genital malignancies, with the highest mortality rate in female genital malignancies. It is characterized by difficulty in detection in the early stage of the disease, high recurrence rate and poor prognosis. In fact, ovarian cancer includes many pathologic types. It is usually divided into epithelial ovarian cancer, malignant germ cell tumors and sex cord stromal tumors, of which epithelial ovarian cancer is the most dominant form. Clinical treatment of ovarian cancer prioritizes surgery combined with paclitaxel chemotherapy. However, due to the spread and drug resistance of tumor cells, the recurrence of ovarian cancer is high. In this case, combined with traditional methods, the development of new therapeutic agents can help to improve the treatment effect of ovarian cancer.

MCE designs a unique collection of 2,967 compounds with definite or potential anti-ovarian cancer activity, which mainly targeting the main targets of ovarian cancer such as PARP, ATM/ATR, VEGFR and HIF/HIF Prolyl-Hydroxylase, etc. It is an essential tool for development and research of anti-ovarian compounds.

CRBN, namely cereblon, is the substrate recognition subunit of the E3 ubiquitin ligase complex in the ubiquitin-proteasome system. A CRBN ligand library refers to a collection of numerous fragments that can specifically bind to the CRBN protein.

These ligands are mostly designed based on validated CRBN-binding warheads and modified through AI-driven molecular generation optimization systems. They not only include classic lenalidomide-derived structures but also cover novel non-lenalidomide scaffolds. After drug-likeness filtering, these ligands exhibit structural diversity and favorable druggable properties. They can be further optimized and modified to facilitate the development of novel molecular glue degraders, accelerate the discovery of molecular glues that induce interactions between CRBN and new substrate proteins, and enable the exploration of novel CRBN substrates for identifying previously unknown CRBN-binding proteins.

MCE compiles 122 fragments that can specifically bind to the CRBN protein, with molecular weights ranging from 200 to 500. Compounds developed based on the library ligands target multiple disease targets such as cancer and autoimmune diseases, further advancing the development of Molecular Glues and PROTACs therapeutic agents.

The anti-cancer drug library meticulously collects all drugs approved by FDA and other major national drug regulatory authorities for cancer treatment. These drugs cover a variety of cancer types, including but not limited to lung cancer, breast cancer, colorectal cancer, leukemia, and other common cancers. The library includes a wide range of drugs, from classic chemotherapeutic agents to cutting-edge targeted therapies and immunotherapies. It contains various types of drug compounds with different mechanisms of action. There are cytotoxic drugs that directly kill cancer cells, as well as drugs that work by modulating the tumor microenvironment, inhibiting tumor angiogenesis, and activating the immune system. This diversity provides researchers with a broad range of perspectives and options for intervention strategies.

This library can be used for basic research on cancer treatment, exploring new targets and new mechanisms of drug action; Conducting drug reuse research to look for potential therapeutic effects of existing drugs on other cancer types or diseases; Or conducting research into combination drugs to optimize cancer treatment.

MCE has collected 265 small-molecule compounds with cancer indications, which are good tools for drug repurposing.

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 6,400 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.

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 60 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.

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 3,276 active compounds of Chinese Herbal Medicines. MCE Traditional Chinese Medicine Active Compound Library is a useful tool for discovery new drugs from TCM.

Boronic acid and boronic ester represent a relatively novel and promising chemical structure in drug design. Boronic acid exists in an sp²-hybridized state, possessing an empty p-orbital that can act as a Lewis acid to accept lone pairs from heteroatoms (O, N, or S). This Lewis acidity enables it to form reversible covalent bonds with amino acid residues such as lysine, serine, threonine, and histidine. Currently, five FDA-approved drugs containing boronic acid or boronic ester predominantly involve such covalent binding mechanisms in their interactions with target proteins. Furthermore, boronic acid can serve as a bioisostere for carboxylic acids, phosphates, and phenolic groups, utilized to improve pharmacokinetic properties and enhance drug efficacy.

To date, five boron-containing drugs have been approved by the FDA. The unique properties of boronic acids and boronic esters confer significant potential in drug design, with applications spanning cancer therapy (e.g., multiple myeloma), anti-infectives (e.g., fungal infections, tuberculosis), anti-inflammatory treatments (e.g., atopic dermatitis), antibacterial agents (e.g., carbapenem-resistant bacterial infections), and Reactive Oxygen Species (ROS)-responsive prodrugs, among others. The MCE Boronic Acid/Boronic Ester Fragment Library, which contains 1,488 compounds, serves as a valuable tool for the development of boron-containing drugs.