Drug Development

Seven-membered rings are privileged medium-sized scaffolds with distinct twist-chair conformations and greater 3D diversity than five- and six-membered rings. Their flexible conformations allow induced-fit protein binding and precise pharmacophore positioning. They also modulate Fsp³, pKa and logP to enhance solubility and permeability. Azepanes, oxepanes and benzodiazepines serve as bioisosteres for hit discovery against GPCRs, ion channels and kinases.

Widely found in plant and microbial alkaloids, seven-membered heterocycles show excellent biocompatibility and target affinity. They underpin many approved drugs for CNS, cancer and infectious diseases, including diazepam, imipramine and carbamazepine. Clinical candidates further highlight their unique value. However, high transannular strain and synthetic difficulty limit their availability, leaving them rare in standard screening libraries.

MCE 7 Membered Scaffold Library contains 2,792 structurally diverse, lead-like molecules covering azepanes, oxepanes, benzodiazepines and dibenzazepines. With varied substitutions, chiral centers and synthetic accessibility, it fills the shortage of medium-ring scaffolds. Ideal for HTS, virtual screening and SAR studies, these novel, patent-clear compounds offer a distinctive starting point for drug discovery in CNS disorders, oncology, antivirals and challenging targets such as PPIs.

Since ancient times, promoting blood circulation for removing blood stasis (PBCRBS) has been one of the most popular research contents in the area of traditional Chinese medicine (TCM) and integrated medicine. Rhizoma, Persicae Semen, Carthami Flos, Curcumae Longae Rhizoma and so on are common TCM with PBCRBS characteristic. Studies have shown that the mechanism of action of PBCRBS TCM is to promote blood circulation (improving cardiovascular and cerebrovascular functions, physical and chemical properties of blood, platelet and coagulation system and other physiological functions) and remove blood stasis (anti-myocardial ischemia, cerebral ischemia, inhibition of platelet aggregation, anti-coagulation, anti-thrombosis, etc.). Not only that, PBCRBS TCM has anti-infection, inhibit inflammation, regulate immune function, inhibit immune response, inhibit abnormal tissue proliferation and other functions. Therefore, PBCRBS TCM has high research value in all- field disease research fields.

MCE can supply 1,006 monomer component from more than a hundred sources of PBCRBS TCM, which can be used in TCM studies, drug development and mechanism-based studies.

The discovery of hit molecule is a cornerstone of drug development. Among the diverse tools available, DNA-encoded libraries have emerged a revolutionary platform for high-throughput screening. Compared with traditional HTS, DEL features shorter screening processes, lower costs, simpler assays, and larger library capacities.

DEL Construction utilizes split-and-pool synthesis, a combinatorial chemistry approach that involves iterative splitting, reaction, and pooling. This strategy enables rapid, exponential assembly of fragments in minimal steps without the need for individual compound synthesis andassoicicated isolation or purification steps, thus greatly reducing overall costs. The technology enables simultaneous affinity screeningof massive compound collections to target proteins in a single step. By coupling chemical structures with unique DNA barcodes, each compound is tagged with a distinct DNA sequence for convenient tracking and decoding.DELs readily enable the construction and efficient screening of libraries containing millions to billions of compounds. As a result, DEL screening combines the dual advantages of high efficiency and low cost, making DEL a transformative technology in modern drug discovery.

The DEL kit consists of 50 independent libraries with a total scale of 100 billion compounds. It is constructed through stepwise combinatorial chemistry strategies involving 2-, 3-, and 4-round synthesis. By employing diverse scaffolds and flexible linking strategies, it encompasses various ring systems, linear frameworks, and heterocyclic structures. Screening can be achieved solely through affinity, independent of target-specific activity detection methods. This library is suitable for DEL screening against a wide range of targets.

Tonifying traditional Chinese medicines occupy a central position in the traditional medical system, with their core value lying in the regulation of the body's functional state. Modern pharmacological studies have confirmed that these medicinal materials and their monomeric components possess multiple biological activities, including bidirectional immune regulation, anti-aging and lifespan extension, neuroprotection and cognitive enhancement, as well as hematopoietic and metabolic regulation. According to the traditional Chinese medicine theory of “strengthening the body’s resistance and consolidating the foundation”, tonifying medicines are mainly classified into four major categories: Qi-tonifying, Blood-tonifying, Yin-tonifying, and Yang-tonifying. This compound library strictly follows this classification system for compound collection.

Monomeric compounds derived from traditional Chinese medicines demonstrate excellent drug-like properties. They naturally possess structural diversity and clearly defined pharmacological activities, which help improve screening success rates and make them ideal tools for studying multi-target synergistic effects. This library contains 1,039 compounds, providing a material basis for investigating synergistic interactions among compounds (network pharmacology) and facilitating the development of multi-target therapeutic strategies for complex diseases such as cancer, neurodegenerative disorders, and metabolic syndrome.

Heat-clearing and detoxification is a specific treatment method in the research of traditional Chinese medicine (TCM), which is clinically used to treat infectious diseases with remarkable effect. Over the past decades, the research of heat-clearing and detoxification treatment has been one of the most active fields of combining traditional Chinese and western medicines, and has made remarkable achievements. Nowadays, the application field of heat-clearing and detoxification traditional Chinese medicine is not only limited to antibacterial and antiviral, but also has made progress in the research fields of anti-inflammatory reaction, anti-endotoxin, anti-peroxidative damage, anti-inflammatory cytokines, enhancement of immune function, protection of cellular organelles, and maintenance of calcium homeostasis. In addition to this, clearing heat and removing toxins has also made significant research progress in non-infectious diseases, for example, in tumors, cardiovascular diseases, renal diseases, blood diseases, geriatrics, and diabetes, all of which have shown good curative effect.

MCE can supply 1,282 monomer component from more than a hundred sources of heat-clearing and detoxification TCM, which can be used in TCM studies, drug development and mechanism-based studies.

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 446 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.

Lung cancer is a major global health problem, as it is the leading cause of cancer-related deaths worldwide. Lung cancer is divided into two categories: small cell lung cancer and non-small cell lung cancer (NSCLC). Non-small cell lung cancer accounts for about 85 percent of lung cancers.

As with all cancers, lung cancer may be treated with surgery, chemotherapy, radiation therapy, targeted therapy, immunotherapy or a combination thereof. Targeted therapy is one of the most exciting developments in lung cancer medicine, especially for NSCLC. Extensive genomic characterization of NSCLC has led to the identification of molecular subtypes of NSCLC that are oncogene addicted and exquisitely sensitive to targeted therapies. These include activating mutations in epidermal growth factor receptor (EGFR) and BRAF or echinoderm microtubule-associated protein-like 4 (EML4)-anaplastic lymphoma kinase (ALK) fusions and ROS1 receptor tyrosine kinase fusions. These are important targets for target therapy.

MCE offers a unique collection of 3,061 compounds with identified and potential anti-lung cancer activity. These compounds target lung cancer’s major targets and signaling pathways. MCE anti-lung cancer compound library is a useful tool for anti-lung cancer drugs screening and other related research.

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 6,182 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.

Carbohydrate metabolism serves as a central hub for energy supply and biosynthesis in living organisms and plays a critical role in the onset and progression of various diseases. In recent years, studies have shown that tumor cells reprogram their energy metabolism through aerobic glycolysis (the Warburg effect) to support rapid proliferation. Immune cells also rely on specific carbohydrate metabolic pathways to regulate their activation and differentiation states, while disorders such as diabetes and metabolic syndrome arise directly from dysregulation of carbohydrate metabolism. In addition, enzymes and key metabolic nodes involved in carbohydrate metabolism have become important targets for drug discovery, and therapeutic strategies targeting glycolysis, the pentose phosphate pathway, and energy metabolism are continuously advancing the treatment of cancer and metabolic diseases. Therefore, systematic analysis of carbohydrate metabolic networks and their associated metabolites is of great significance for elucidating disease mechanisms and developing novel therapeutic approaches.

The MCE Carbohydrate Metabolism Metabolite Library is constructed based on classical carbohydrate metabolic pathways and contains 76 metabolites. It systematically integrates key metabolic networks, including glycolysis, the pentose phosphate pathway, the tricarboxylic acid (TCA) cycle, monosaccharide metabolism, and sugar acid interconversions. The library comprehensively covers core metabolic nodes from glucose uptake and utilization to energy production and biosynthesis, while also incorporating important upstream and downstream intermediates. It enables accurate representation of intracellular metabolic flux dynamics and is well suited for applications such as metabolic flux analysis, target validation, and mechanistic studies. Furthermore, it provides robust support for multi-omics integration and the development of precision intervention strategies.

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

Recently, significant advancements in tyrosine-targeting electrophiles have primarily occurred in the field of protein-protein interactions (PPIs), where cysteine residues are often underrepresented and novel chemistries are needed to address these interfaces. In this context, tyrosines are frequently more accessible compared to more buried binding sites. Moreover, they are commonly found at "hot spots," which are functional epitopes of PPIs, with 12.3% of the residues consisting of tyrosines. This prevalence is likely due to the hydrophobic nature of tyrosine, its ability to participate in aromatic π-interactions, and its capacity for hydrogen bonding. Beyond PPIs, some progress has also been made in covalent tyrosine targeting in other areas where more commonly addressed side chains are lacking. Even though tyrosine has a slightly lower pKa value compared to the protonated lysine side chain (approximately 10 vs. 10.5 for the unprotected amino acid side chains), significantly less progress has been made in the development of tyrosine-targeted covalent ligands compared to lysine. This is likely due to the reduced flexibility of the tyrosine side chain and the greater steric hindrance of its hydroxy group, which makes it more challenging to adopt suitable reaction geometries.

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 124 fragment molecules which can target tyrosine residue and can be used for fragment-based covalent drug discovery.

Hepatitis C virus (HCV) is a hepatotropic enveloped positive- strand RNA virus (family Flaviviridae) that infects the parenchymal cells of the liver. HCV infection is a significant public health burden. Globally, an estimated 71 million people have chronic hepatitis C virus infection. A significant number of those who are chronically infected will develop cirrhosis or liver cancer. To date, there is no vaccine against HCV, and combination pegylated alpha interferon (pIFN-) and ribavirin, the main standard-of-care treatment for HCV, is effective in only a subset of patients and is associated with a wide spectrum of toxic side effects and complications. More recently, new therapeutic approaches that target essential components of the HCV life cycle have been developed, including direct-acting antiviral (DAA) that specifically block a viral enzyme or functional protein and host-targeted agents (HTA) that block interactions between host proteins and viral components that are essential to the viral life cycle. However, the genetic diversity of HCV viruses and the stage of liver disease (i.e., cirrhosis) are revealing themselves as obstacles for effective, pan-genotypic treatments. There still exists a need for the discovery and development of new HCV inhibitors. In particular, since the future of HCV therapy will likely consist of a cocktail approach using multiple inhibitors that target different steps of infection, new antivirals targeting all steps of the viral infection cycle.

MCE offers a unique collection of 394 compounds with identified and potential anti-HCV activity. MCE Anti- Hepatitis C Virus Compound Library is a useful tool for discovery new anti-HCV drugs and other anti-infection 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 450 approved food additives which are safe substances and can be used for drug discovery and other research.

The MCE 1K Drug Fragment Library consists of 1,394 drug fragments. These drug fragments are derived from 2,946 FDA-approved drug molecules, and fragments from one drug can appear in other drugs, so these fragments are somewhat correlated with good PK/PD properties. Fragment-based screening can reserve enough chemical space for subsequent structural optimization. This compound library is an essential tool for drug screening based on FBDD (Fragment-Based Drug Discovery).

Oxygen homeostasis regulation is the most fundamental cellular process for adjusting physiological oxygen variations, and its irregularity leads to various human diseases, including cancer. Hypoxia is closely associated with cancer development, and hypoxia/oxygen-sensing signaling plays critical roles in the modulation of cancer progression.

Hypoxia-inducible factor 1 (HIF-1) is a transcription factor that functions as a master regulator of oxygen homeostasis. A variety of HF-1 target genes have been identified thus far which encode proteins that play key roles in critical developmental and physiological processes including angiogenesis/vascular remodeling, erythropoiesis, glucose transport, glycolysis, iron transport, and cell proliferation/survival.

HIF-1 is a heterodimeric transcription factor consisting of a constitutively expressed β-subunit and an oxygen-regulated α-subunit. The unique feature of HIF-1 is the regulation of HIF-1α expression and activity based upon the cellular O₂ concentration. Under normoxic conditions, hydroxylation of HIF-1α on these different proline residues is essential for HIF proteolytic degradation by promoting interaction with the von Hippel-Lindau tumor-suppressor protein (pVHL) through hydrogen bonding to the hydroxyproline-binding pocket in the pVHL β-domain. As oxygen levels decrease, hydroxylation of HIF decreases; HIF-1α then no longer binds pVHL, and becomes stabilized, allowing more of the protein to translocate to the cell’s nucleus, where it acts as a transcription factor, upregulating (often within minutes) the production of proteins that stimulate blood perfusion in tissues and thus tissue oxygenation.

MCE offers a unique collection of 4,317 oxygen sensing related compounds targeting HIF/HIF Prolyl-Hydroxylase, MAPK/ERK, PI3K/AKT signaling pathways, etc. MCE Oxygen Sensing Compound Library is a useful tool to study hypoxia, oxidative stress and discover new anti-cancer drugs.