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Targeted therapy! The Capetin Prize winning "Click Chemistry" can be used like this!Targeted therapy! The Nobel Prize winning "Click Chemistry" can be used like this!2025-02-06
28 Results for "
Structural optimization
" in MedChemExpress (MCE) Product Catalog:
Products (28)
28 Results for "Structural optimization" in MCE Product Catalog:
Synonyms: HSG4112
Research Areas:
Vutiglabridin (HSG4112), a racemic compound, is a potent anti-obesity agent . Vutiglabridin, an optimized structural analog of Glabridin, markedly supersedes Glabridin in weight reduction efficacy and chemical stability .
NMT-IN-1 is a Trypanosoma brucei N-myristoyltransferase (TbNMT) inhibitor, with an IC50 of 31 μM against TbNMT and an IC50 of 66 μM against hNMT. As a thiazolidinone hit compound identified via virtual screening, NMT-IN-1 exerts enzymatic inhibitory effects by binding to the active site of TbNMT. NMT-IN-1 adopts a binding mode distinct from that of pyrazole sulfonamide inhibitors and can inhibit the myristoyl transfer reaction catalyzed by TbNMT. NMT-IN-1 is mainly used in the research of anti-parasitic lead compounds for human African trypanosomiasis (African sleeping sickness). It provides a structural basis for the subsequent optimization of TbNMT inhibitors with high activity, high selectivity and blood-brain barrier permeability .
Cat. No.: HY-172825
Target:
Research Areas:
KL4‑219A is a more durable MYC degrader derived from structural optimization of KL2‑236, with its inactive diastereomer being KL4‑219B. KL4‑219A induces destabilization and degradation of MYC protein in a proteasome-dependent manner. KL4‑219A is applicable to the research of pancreatic cancer .
Cat. No.: HY-161169A
CAS No.: 2865106-78-9
TP0628103 TFA is a potent and highly selective MMP-7 inhibitor with an IC50 of 0.17 nM. TP0628103 TFA undergoes structural optimization via molecular isoelectric point shifting, which reduces organic anion transporter (OAT)-mediated clearance, while maintaining potent MMP-7 inhibitory activity and enhancing MMP subtype selectivity. TP0628103 TFA is applicable for research on the regulatory mechanisms of MMP-7-related matrix metalloproteinases .
Cat. No.: HY-178378
Research Areas:
G9a-IN-4 is a G9a inhibitor with high selectivity (IC50 = 32 nM). G9a-IN-4 shows high selectivity against the other tested lysine/arginine methyltransferases. G9a-IN-4 exhibits high enzymatic activity against G9a and more potent antiproliferative effects against all tested cancer cells. G9a-IN-4 significantly suppresses the H3K9me2 level. G9a-IN-4 triggers autophagy by inducing the production of ROS, thus leading to cell apoptosis and cell cycle arrest at G0/G1 in CT26 colon cells. G9a-IN-4 can be used for the study of colon cancer .
Cat. No.: HY-161169
CAS No.: 2865102-08-3
TP0628103 is a potent and highly selective MMP-7 inhibitor with an IC50 of 0.17 nM. TP0628103 undergoes structural optimization via molecular isoelectric point shifting, which reduces organic anion transporter (OAT)-mediated clearance, while maintaining potent MMP-7 inhibitory activity and enhancing MMP subtype selectivity. TP0628103 is applicable for research on the regulatory mechanisms of MMP-7-related matrix metalloproteinases .
Cat. No.: HY-157302
CAS No.: 3025958-01-1
Target:
Research Areas:
c-Met-IN-21 (compound 54) is a c-met inhibitor with an IC50 value of 0.45? nM, and shows anti-tumor efficacy in vivo .
Cat. No.: HY-14297
CAS No.: 652990-07-3
Target:
Research Areas:
Milveterol is a long-acting β(2)-adrenoceptor agonist with high binding activity. Milveterol exhibits high potency in vitro and a prolonged duration of action in a guinea pig bronchoprotection model. Milveterol has been structurally optimized to show enhanced binding potency compared to its parent monomer .
Cat. No.: HY-109743
CAS No.: 1000036-77-0
Target:
Research Areas:
BP14979 is a dopamine D3 receptor agonist with activity in the study of neurological diseases. BP14979 can be used to develop ligands with higher selectivity and affinity for D3 receptors. The structural characteristics of BP14979 make it potential in modulating the efficacy of D3 receptors. The design of BP14979 is based on the difference in efficacy with D3R selective antagonists, providing opportunities for optimizing new drug development .
Cat. No.: HY-121787
CAS No.: 136340-88-0
Synonyms: OLC20
Target:
Research Areas:
OX1a (OLC20) is an Orco antagonist with non-competitive activity that inhibits the activation of oxygen odor receptors (ORs). OX1a is able to reduce the activation of ORs by competitively inhibiting the effects of Orco agonists. OX1a also shows non-competitive inhibition of odor molecules, which may affect the olfactory-mediated behavior of insects. Through structural optimization, OX1a analogs have shown higher antagonistic potency, indicating that this type of compound may have application potential in a wide range of insect species .
Cat. No.: HY-128230
CAS No.: 485362-61-6
Synonyms: MLS-0073383
Target:
Research Areas:
WAY-605337 (MLS-0073383) is a Bcl-B inhibitor, which can be used for structural modification and optimization of scaffolds .
Cat. No.: HY-180281
CAS No.: 3099026-16-8
Target:
Research Areas:
PLAGL2-IN-1 is a inhibitor of pleiomorphic adenoma-like protein 2 (PLAGL2) with a Kd of 2.23 µM. PLAGL2-IN-1 suppresses PLAGL2 transcriptional activity, induces G0/G1 cell cycle arrest, and apoptosis, thereby inhibiting hepatocellular carcinoma (HCC) cell proliferation. PLAGL2-IN-1 disrupts extracellular matrix organization and suppresses the PI3K-AKT pathway by reducing AKT phosphorylation. PLAGL2-IN-1 inhibits tumor growth in an HCCLM3 xenograft mouse model. PLAGL2-IN-1 can be used for the research of HCC .
Cat. No.: HY-K3121
MCE Bacterial Membrane Vesicle Isolation and Purification Kit has been optimized specifically for the isolation and purification of bacterial membrane vesicles. The optimized formulation and purification workflow enable the isolation and purification of bacterial membrane vesicles from bacterial culture supernatants. In combination with an exosome purification column, the kit enables rapid and efficient enrichment of bacterial membrane vesicles, yielding vesicle particles with high purity and preserved structural integrity.
Cat. No.: HY-181140
CAS No.: 116764-24-0
UNPD139734 is a CDK-1 inhibitor and PARP-1 inhibitor that forms stable complexes with each target protein. UNPD139734 serves as a lead compound for structural optimization to develop dual-target anticancer agents targeting CDK-1 and PARP-1. UNPD139734 can be used for the research of breast cancer .
Cat. No.: HY-L904
1,394 compounds
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).
Cat. No.: HY-L253
91 compounds
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 91 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.
Cat. No.: HY-L936V0
11412 compounds
Molecular Glue Virtual Library is constructed using generative AI technology, integrating the structural features, activity data of known molecular glues, and interaction information of ternary complexes (target protein-E3-molecular glue). Endowed with structural novelty, drug-likeness, diversity and synthesizability, it is applicable to molecular glue-based AI drug screening and large-scale virtual screening.
MCE builds this library based on high-quality molecular building blocks by virtue of robust computing power, coupled with rigorous reaction rules and optimized compound generation strategies. To ensure library quality, molecules with high synthetic difficulty, poor drug-likeness, PAINS and other undesirable molecules are excluded first. Subsequently, scaffold-based compound analysis is performed to screen drug-like diverse molecules for synthesizability evaluation; those with excessively high synthetic difficulty are removed, ultimately forming a large-scale molecular glue virtual library with structural diversity, synthesizability and drug-likeness.
Compounds in the library can be synthesized in only 1-2 chemical reaction steps. With MCE’s experienced chemical synthesis team, custom synthesis of different scales from milligram to kilogram can be easily achieved to meet diverse customer needs.
Cat. No.: HY-L934
122 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.
Cat. No.: HY-L220
91 compounds
Biotoxins, also referred to as natural toxins, are chemical substances produced by plants, animals, or microorganisms that exert toxic effects on other living organisms. Due to unique biological activities, biotoxins have been widely applied in molecular biology, physiology, pharmacology, and the clinical diagnosis and treatment of various human diseases, becoming an important source of natural drug development. Biotoxins can specifically bind to and interfere with intracellular signaling molecules or receptors, thereby altering cellular signaling processes. Leveraging this characteristic, biotoxins can be used to study the regulatory mechanisms of cellular signaling pathways. For example, neurotoxins such as snake venom peptides can be used to investigate the functional regulation of neurotransmitter receptors and ion channels. Additionally, biotoxins have demonstrated significant potential in drug development across various fields, including neurological diseases, cardiovascular diseases, anticoagulation, and anti-cancer therapies. With advancements in high throughput screening, structural optimization, and antibody-toxin conjugation technologies, numerous biotoxins or their structural analogs have been successfully brought to market, such as Ziconotide, Captopril, Bivalirudin, and Eptifibatide.
MCE offers 91 types of biotoxins, including neurotoxins, cardiotoxins, mycotoxins, and more.
Cat. No.: HY-L187
2,196 compounds
Fragment-based drug development (FBDD) is a strategy for drug discovery that can be applied both academically and commercially to enhance the identification of some non-drug targets. Fragment-based drug development has identified low molecular weight molecules (<300 Da) capable of binding to related macromolecules. These fragments can cover a wide chemical space and are easy to optimize later. Currently, several fragment-based drugs have entered clinical trials, of which two drugs, Vemurafenib and Venetoclax, have been approved for marketing.
Based on Tanimoto coefficient, MCE uses similarity algorithm to carefully select 2,196 high-structurally diverse 'RO3' compliant fragment molecules from large-scale fragment molecules, which can be applied to fragment based drug development.
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Protocols
Targeted therapy! The Capetin Prize winning "Click Chemistry" can be used like this!Targeted therapy! The Nobel Prize winning "Click Chemistry" can be used like this!A suitable model is crucial in drug screening experiments. Organs can mimic the three-dimensional functional structure of internal organs, have similar spatial organization to corresponding organs, maintain some key characteristics, and reproduce some physiological functions. They are widely used for modeling and personalized drug screening physiological functions.2025-02-06
