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Results for "

drug-like property

" in MedChemExpress (MCE) Product Catalog:

By Targets:	NOD-like Receptor (NLR) (1) Apoptosis (1) Autophagy (1) Caspase (1) Filovirus (1) Interleukin Related (1) Phosphodiesterase (PDE) (1) Phospholipase (1)
By Research Areas:	Cancer (1) Infection (1) Inflammation/Immunology (2) Neurological Disease (1)

Inhibitors & Agonists

Screening Libraries

Targets Recommended:

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-148255

QN523	Apoptosis Autophagy	Cancer
QN523 is a novel scaffold with agent-like properties, showing potent in vitro cytotoxicity in a panel of 12 cancer cell lines. QN523 induces apoptosis and autophagy. QN523 can be used in research of cancer .

HY-175537

ATX-IN-3	Phosphodiesterase (PDE)	Inflammation/Immunology
ATX-IN-3 is an orally active autotaxin (ATX) inhibitor with an IC₅₀ of 46 nM. ATX-IN-3 certainly reduces collagen deposition and ameliorates lung fibrosis in the pulmonary fibrosis mouse model. ATX-IN-3 has good metabolic stability and drug-like properties. ATX-IN-3 can used for the study of idiopathic pulmonary fibrosis (IFP) .

HY-161956

Antiviral agent 59	Filovirus	Infection
Antiviral agent 59 (compound 58) is an antiviral agent with selective and drug-like properties that inhibits a broad spectrum of filoviruses. Antiviral agent 59 exhibits low off-target activity and inhibition against replication-competent Ebola virus (EBOV), Sudan virus (SUDV), and Marburg virus (MARV/b>) .

HY-162613

ASM-IN-2	Phospholipase	Neurological Disease
ASM-IN-2 (Compound 46) is a potent ASM inhibitor with an IC₅₀ value of 0.87 μM, displaying good drug-like properties. ASM-IN-2 involves in multiple antidepressant mechanisms of actionin, which are associated with a decline of ceramide. It demostrates remarkable antidepressant effects in the CUMS-induced mouse, which is promising for research in the field of antidepressant drugs .

HY-178953

NLRP3-IN-84	NOD-like Receptor (NLR) Caspase Interleukin Related	Inflammation/Immunology
NLRP3-IN-84 (Compound 32) is a NLRP3 inflammasome inhibitor. NLRP3-IN-84 can interfere with the oligomerization process of NLRP3 by inhibiting the activity of NLRP3 ATPase (IC₅₀ = 158.4 nM). NLRP3-IN-84 inhibits Caspase-1 (IC₅₀ = 27.7 nM), IL-1β release (PBMC: IC₅₀ = 19.5 nM; mPBMC: IC₅₀ = 24.2 nM), and ASC plaque formation (IC₅₀ = 131 nM). NLRP3-IN-84 has no inhibitory activity on NLRC4 and AIM2 inflammasomes. NLRP3-IN-84 exhibits significant in vivo anti-inflammatory effects in a mouse acute peritonitis model. NLRP3-IN-84 can be used for the study of NLRP3-related inflammatory diseases .

Cat. No.	Product Name

HY-L0103V

UORSY Screening Library	680,000 compounds
UORSY Screening Compounds Library contains about 680,000 compounds. The library has extensively developed a polymerization synthesis method that provides a highly diverse chemical structure. More than 85% of the compounds in the library have drug-like physicochemical properties, and more than 35% of the compounds have lead-like properties.

HY-L0093V

Chemspace Scaffold derived set	10,119 compounds
Diversity-based screening continues to be a vital tool for drug discovery. Efficiency and productivity can be improved by using screening libraries that offer maximum diversity whilst retaining drug-like properties. Chemspace Scaffold derived set composes 10,119 compounds, which including 3,373 scaffolds, 3 compounds per each. This library has exceptional coverage of drug-like chemical space.

Chemspace Scaffold derived set

10,119 compounds

Diversity-based screening continues to be a vital tool for drug discovery. Efficiency and productivity can be improved by using screening libraries that offer maximum diversity whilst retaining drug-like properties. Chemspace Scaffold derived set composes 10,119 compounds, which including 3,373 scaffolds, 3 compounds per each. This library has exceptional coverage of drug-like chemical space.

HY-L200

RO5 Drug-like Natural Product Library	2,720 compounds
Natural products are small molecular compounds that occur in nature and come from any organism, including primary and secondary metabolites. Natural products have potential biological activity and can be used as lead compounds for drug discovery. Nature has been a source of medicines for thousands of years, and a large number of drugs have been isolated from nature, many based on their use in traditional medicine. With the development of compound targets, there is an increasing need to screen for compound diversity. Through ongoing research into natural biodiversity, much of which remains to be exploited, natural products will play a key role in meeting this demand. The Lipinski rule of 5 is used to describe the drug-like properties of a molecule, molecules that adhere to the rule of 5 have higher drug potential. Based on MCE natural product library, MCE selects the molecules that obey the rule of 5, which makes the efficiency of drug screening higher. MCE designs a unique collection of 2,720 RO5 drug-like natural products, which is an important tool for drug discovery.

RO5 Drug-like Natural Product Library

2,720 compounds

Natural products are small molecular compounds that occur in nature and come from any organism, including primary and secondary metabolites. Natural products have potential biological activity and can be used as lead compounds for drug discovery. Nature has been a source of medicines for thousands of years, and a large number of drugs have been isolated from nature, many based on their use in traditional medicine. With the development of compound targets, there is an increasing need to screen for compound diversity. Through ongoing research into natural biodiversity, much of which remains to be exploited, natural products will play a key role in meeting this demand. The Lipinski rule of 5 is used to describe the drug-like properties of a molecule, molecules that adhere to the rule of 5 have higher drug potential. Based on MCE natural product library, MCE selects the molecules that obey the rule of 5, which makes the efficiency of drug screening higher.

MCE designs a unique collection of 2,720 RO5 drug-like natural products, which is an important tool for drug discovery.

HY-L0116V

Asinex Macrocycles for RNA Library	1,065 compounds
Macrocycles are promising scaffolds for the design of novel RNA targeting molecules. This collection of macrocycles for RNA consists of very diverse, drug-like molecules which incorporate certain known RNA-recognition elements (e.g. nucleobase ring systems and analogs) distributed within macrocyclic rings or peripheral fragments. As macrocyclic molecules tend to be larger than traditional screening molecules, it is vital to carefully assess and control their physicochemical properties. All macrocycles have been tested for aqueous and DMSO solubility with cutoffs applied at 10 mM in DMSO and 50 µM in PBS (pH 7.4); PAMPA permeability has also been tested for representative set of macrocycles.

Asinex Macrocycles for RNA Library

1,065 compounds

Macrocycles are promising scaffolds for the design of novel RNA targeting molecules. This collection of macrocycles for RNA consists of very diverse, drug-like molecules which incorporate certain known RNA-recognition elements (e.g. nucleobase ring systems and analogs) distributed within macrocyclic rings or peripheral fragments. As macrocyclic molecules tend to be larger than traditional screening molecules, it is vital to carefully assess and control their physicochemical properties. All macrocycles have been tested for aqueous and DMSO solubility with cutoffs applied at 10 mM in DMSO and 50 µM in PBS (pH 7.4); PAMPA permeability has also been tested for representative set of macrocycles.

HY-L137

Molecular Glue Compound Library	76 compounds
Targeted protein degradation(TPD) is a novel and promising approach to new drug discovery and development. It shows great potential for treating diseases with “undruggable” pathogenic protein targets and for overcoming drug resistance. Molecular glues and PROTACs are both targeted protein degraders that have attracted the most attention. Molecular glues are small molecular degraders that mainly induce novel interaction between an E3 ligase and a target protein to form a ternary complex, leading to protein ubiquitination and subsequent proteasome degradation. Compared with PROTACs, molecular glues generally possess more favorable drug-like properties, such as lower MW, higher cell permeability, and better oral absorption. Molecular glues are emerging as a promising new therapeutic strategy. MCE supplies a unique collection of 76 molecular glues which target various proteins. MCE Molecular Glue Compound Library is a useful tool to conduct scientific research and disease mechanism study.

Molecular Glue Compound Library

76 compounds

Targeted protein degradation(TPD) is a novel and promising approach to new drug discovery and development. It shows great potential for treating diseases with “undruggable” pathogenic protein targets and for overcoming drug resistance. Molecular glues and PROTACs are both targeted protein degraders that have attracted the most attention.

Molecular glues are small molecular degraders that mainly induce novel interaction between an E3 ligase and a target protein to form a ternary complex, leading to protein ubiquitination and subsequent proteasome degradation. Compared with PROTACs, molecular glues generally possess more favorable drug-like properties, such as lower MW, higher cell permeability, and better oral absorption. Molecular glues are emerging as a promising new therapeutic strategy.

MCE supplies a unique collection of 76 molecular glues which target various proteins. MCE Molecular Glue Compound Library is a useful tool to conduct scientific research and disease mechanism study.

HY-L918

Molecular Glue-like Compound Library	318 compounds
Targeted Protein Degradation (TPD) is a novel and promising approach to drug development. It shows great potential for targeting proteins traditionally considered "undruggable" due to the lack of enzymatic function and absence of binding sites by tagging them for degradation or recruiting natural degradation mechanisms. Molecular glues are a type of small-molecule degraders that primarily induce novel interactions between E3 ubiquitin ligases and target proteins, forming ternary complexes that lead to protein ubiquitination and subsequent proteasomal degradation. Compared with PROTACs, molecular glues generally have lower molecular weights, higher cell permeability, and better drug-like properties. Additionally, the design of molecular glues is relatively simple, without the requirements for complex linkers and ligand optimization. As a result, molecular glues have gradually emerged as a promising therapeutic approach for various diseases. Multiple types of molecular glues have been reported previously. Analysis of co-crystal complex structures reveals that CRBN-related molecular glues are more versatile. Therefore, MCE researchers select active molecules related to these targets as probes for artificial intelligence (AI) screening.Subsequently, molecular docking technology was used to verify whether the screened molecules retained the key pharmacophore features. Ultimately, we obtained 320 molecular glue analogs, and these compounds serve as powerful tools for the research of molecular glues.

Molecular Glue-like Compound Library

318 compounds

Targeted Protein Degradation (TPD) is a novel and promising approach to drug development. It shows great potential for targeting proteins traditionally considered "undruggable" due to the lack of enzymatic function and absence of binding sites by tagging them for degradation or recruiting natural degradation mechanisms.

Molecular glues are a type of small-molecule degraders that primarily induce novel interactions between E3 ubiquitin ligases and target proteins, forming ternary complexes that lead to protein ubiquitination and subsequent proteasomal degradation. Compared with PROTACs, molecular glues generally have lower molecular weights, higher cell permeability, and better drug-like properties. Additionally, the design of molecular glues is relatively simple, without the requirements for complex linkers and ligand optimization. As a result, molecular glues have gradually emerged as a promising therapeutic approach for various diseases.

Multiple types of molecular glues have been reported previously. Analysis of co-crystal complex structures reveals that CRBN-related molecular glues are more versatile. Therefore, MCE researchers select active molecules related to these targets as probes for artificial intelligence (AI) screening.Subsequently, molecular docking technology was used to verify whether the screened molecules retained the key pharmacophore features. Ultimately, we obtained 320 molecular glue analogs, and these compounds serve as powerful tools for the research of molecular glues.

HY-L912V

MegaUni 10M Virtual Diversity Library	10,000,000 compounds
With MCE's 40,662 BBs, covering around 273 reaction types, more than 40 million molecules were generated. Compounds which comply with Ro5 criteria were selected. Inappropriate chemical structures, such as PAINS motifs and synthetically difficult accessible, were removed. Based on Morgan Fingerprint, molecular clustering analysis was carried out, and molecules close to each clustering center were extracted to form this drug-like and synthesizable diversity library. These selected molecules have 805,822 unique Bemis-Murcko Scaffolds (BMS) with diversified chemical space. This library is highly recommended for AI-based lead discovery, ultra-large virtual screening and novel lead discovery.

MegaUni 10M Virtual Diversity Library

10,000,000 compounds

With MCE's 40,662 BBs, covering around 273 reaction types, more than 40 million molecules were generated. Compounds which comply with Ro5 criteria were selected. Inappropriate chemical structures, such as PAINS motifs and synthetically difficult accessible, were removed. Based on Morgan Fingerprint, molecular clustering analysis was carried out, and molecules close to each clustering center were extracted to form this drug-like and synthesizable diversity library. These selected molecules have 805,822 unique Bemis-Murcko Scaffolds (BMS) with diversified chemical space. This library is highly recommended for AI-based lead discovery, ultra-large virtual screening and novel lead discovery.

HY-L910V

MegaUni 50K Virtual Diversity Library	50,000 compounds
MegaUni 50K Virtual Diversity Library consists of 50,000 novel, synthetically accessible, lead-like compounds. With MCE's 40,662 Building Blocks, covering around 273 reaction types, more than 40 million molecules were generated. Based on Morgan Fingerprint and Tanimoto Coefficient, molecular clustering analysis was carried out, and molecules closest to each clustering center were extracted to form a drug-like and synthesizable diversity library. The selected 50,000 drug-like molecules have 46,744 unique Bemis-Murcko Scaffolds (BMS), each containing only 1-3 compounds. This diverse library is highly recommended for virtual screening and novel lead discovery.

MegaUni 50K Virtual Diversity Library

50,000 compounds

MegaUni 50K Virtual Diversity Library consists of 50,000 novel, synthetically accessible, lead-like compounds. With MCE's 40,662 Building Blocks, covering around 273 reaction types, more than 40 million molecules were generated. Based on Morgan Fingerprint and Tanimoto Coefficient, molecular clustering analysis was carried out, and molecules closest to each clustering center were extracted to form a drug-like and synthesizable diversity library. The selected 50,000 drug-like molecules have 46,744 unique Bemis-Murcko Scaffolds (BMS), each containing only 1-3 compounds. This diverse library is highly recommended for virtual screening and novel lead discovery.

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