Inhibitors

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 831 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.

Gastric Cancer (GC) is one of the most common malignant tumors in the world, ranking fourth in mortality rate globally. Because the early symptoms of stomach neoplasm are usually not obvious, are diagnosed with gastric cancer at terminal stage, and the relative survival rate within 5 years is very low. With the further understanding of the molecular characteristics of stomach neoplasm, many therapeutic targets for gastric cancer have been identified, and molecular targeted therapies such as CTLA-4, HER2 and immune checkpoint inhibitors have made rapid progress. Although survival rates for patients with gastric neoplasm have improved over the past few decades, the prognosis is still worrying. Therefore, there is an urgent need for new drugs to treat gastric cancer.

MCE designs a unique collection of 1,203 small molecules with definite or potential anti-gastric cancer activity, which is an important tool for studying the pathological mechanism of stomach neoplasm and developing drugs for stomach neoplasm.

Pattern Recognition Receptors (PRRs) are a crucial class of protein molecules expressed in cells of the innate immune system. The core function of Pattern Recognition Receptors is to recognize Pathogen-Associated Molecular Patterns (PAMPs) and Damage-Associated Molecular Patterns (DAMPs). Upon recognizing and binding to PAMPs or DAMPs, PRRs rapidly initiate intracellular signaling pathways (such as the NF-κB, IRF, and inflammasome pathways). This triggers the production of inflammatory factors, chemokines, and type I interferons, thereby initiating inflammatory responses to eliminate pathogens or repair damage. PRRs represent the body's first line of defense against infection, and the rapidity and broad specificity of their response are crucial for host survival. However, aberrant activation of PRR signaling is also a cause of many chronic inflammatory diseases, autoimmune disorders, and neurodegenerative diseases. Therefore, precisely regulating PRR activity has become a key therapeutic strategy for these conditions.

MCE has cataloged 338 inhibitors targeting key PRRs, such as NLRs, TLRs, C-type Lectin Receptors (CLRs), and cGAS, to support drug discovery efforts for chronic inflammatory diseases.

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.

In this era of rapid advancement in gene-editing technology, the CRISPR-Cas system, with its powerful programmability, is leading a transformation in life sciences research. It enables efficient and precise targeted modification of an organism's genome, providing a robust tool for studying gene function, treating genetic diseases, and improving crop varieties. However, bottlenecks such as insufficient editing efficiency, low homologous directed repair efficiency, and potential off-target risks remain major challenges in achieving precise genetic modifications and developing gene therapies.

To overcome these limitations, the MCE High-Efficiency Gene Editing Compound Library systematically includes 761 small molecules that are known or have the potential to enhance gene-editing efficiency. These compounds work by targeting and modulating the DNA damage repair network, mechanistically inhibiting non-homologous end joining, promoting homologous directed repair, or regulating chromatin states and cellular responses, thereby significantly optimizing editing outcomes. This library is suitable for developing "CRISPR-small molecule" combination therapy strategies, improving gene-editing efficiency, and providing a powerful tool for in-depth research into the mechanisms of DNA damage repair in gene editing.

KRAS (Kirsten Rat Sarcoma Viral Oncogene Homolog) is one of the most important oncogenic driver genes in oncology, with high mutation frequencies in pancreatic cancer, non‑small cell lung cancer, and colorectal cancer. For a long time, KRAS was considered "undruggable" due to the lack of suitable small‑molecule binding pockets on its protein surface. In recent years, with the discovery of the switch‑II pocket and the successful approval of KRAS G12C inhibitors, KRAS‑targeted research has achieved groundbreaking progress, which has also spurred a wave of development targeting non‑G12C mutants such as G12D and G12V, as well as upstream and downstream regulatory factors including SOS1 and SHP2.

MCE KRAS Targeted Compound Library contains 82 small‑molecule compounds targeting the KRAS, serving as high‑quality research tools for mechanistic studies of KRAS‑mutant tumors, combination therapy development, resistance mechanism exploration, and high‑throughput drug screening, thereby providing robust support for KRAS‑targeted drug discovery.

Dopamine receptor (DAR), widely distributed in the brain, plays a key role in regulating motor function, motivation, driving force and cognition. The role of DA is mediated by D1-type (D1, D5) and D2-type receptors (D2S, D2L, D3, D4), which are distributed in presynaptic, postsynaptic and extrasynaptic, projection neurons and interneurons. Each receptor has a different function. D1 and D5 receptors couple with G stimulation sites and activate Adenylyl cyclase. The activation of Adenylyl cyclase leads to the production of the second messenger cAMP, which leads to the production of protein kinase A (PKA), which leads to further transcription in the nucleus. D2 to D4 receptors are coupled to G inhibitory sites to inhibit adenylyl cyclase and activate potassium Ion channel. These receptors utilize phosphorylation cascades or direct membrane interactions to affect the functions of voltage-gated and neurotransmitter-gated channels, cytoplasmic enzymes, and transcription factors. Dopamine receptor plays an important role in daily life.

MCE designs a unique collection of 282 small molecules related to dopamine receptor. It is a good tool for screening drugs from nervous system disease.

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.

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 858 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.

MCE-18 stands for Medicinal Chemistry Evolution 2018, which was first published in Journal of Medicinal Chemistry in 2019 for assessing molecular novelty and three-dimensional complexity. Developed based on Clarivate global pharmaceutical patent database, this descriptor was constructed via big-data analysis covering 28,161 patented lead compounds, 1,370 approved drugs and nearly 30,000 preclinical-to-phase III drug candidates from 23 top pharmaceutical companies worldwide between 1950 and 2018, followed by structural clustering and removal of redundant outdated scaffolds for data denoising. Its scoring system integrates five core structural features including aromatic ring (AR), aliphatic heterocycle (NAR), chiral center (CHIRAL), spiro atom (SPIRO), cyclic and acyclic sp³ carbon ratio together with a quadratic topological correction factor. Breaking the limitations of the single Fsp³ parameter, MCE-18 effectively distinguishes conventional flat aromatic scaffolds from modern 3D-enriched novel chemotypes, overcoming typical drawbacks of traditional compound libraries such as scaffold redundancy, low screening hit rates and poor compatibility with allosteric and PPI-related difficult targets.

This library contains over 37,000 structurally diverse compounds with favorable overall drug-likeness, suitable for high-throughput screening against canonical targets including kinases, GPCRs and proteases as well as challenging allosteric and PPI targets. Compounds comply with the developmental trend of modern novel drug discovery, supporting routine primary screening as well as early hit identification of allosteric modulators and PPI inhibitors, serving as an efficient screening resource for early-stage innovative drug discovery.