Targeted and Focused Libraries
Macrocycles, Kinase, GPCR, Ion Channel, CNS, Nuclear Receptor
ChemBridge offers discovery chemistry for several key target families including GPCRs, kinases, ion channels, and nuclear hormone receptors and chemistry focused on specific areas of application including synthetic macrocycles, spirocycles, CNS property space, and coronavirus research. These sets are composed of compounds with lead-like and drug-like properties, and structural analogs are available for SAR development. The following targeted and focused sets are available:
- Ion Channel
- Nuclear Receptor
- Natural Product-Like
to view a PDF summary of our targeted and focused libraries.
In collaboration with a leading academic group, ChemBridge has assembled a collection of high quality, lead-like and drug-like compounds with the potential for activity against 17 different possible SARS-CoV-2 viral and host targets. More than 40 sites across the 17 targets were assessed using an ultra-high throughput virtual screening platform. More than 15,000 high quality compounds from ChemBridge's stock of 1.3 million compounds were identified. The count of compounds per target ranges from 1,000 to 5,000 with 1,000 to 2,000 compounds per site screened. This SARS-CoV-2 / COVID-19 small molecule library may also have application in other coronavirus research programs. All Coronavirus Library compounds are available from stock, and researchers can purchase the complete set or custom select compounds.Click Here
for more information on the Coronavirus Library
The Macrocycle Library represents more than 13,000 synthetic, macrocyclic compounds following its expansion in 2018. The use of synthetic macrocycles is becoming a well-recognized approach for low druggability targets such as protein-protein interaction inhibition and antimicrobial and antiviral targets. ChemBridge chemists have produced a diverse collection of novel, synthetic macrocycle scaffolds, including scaffolds incorporating proprietary fragments. Primary ring sizes range from 11 to 27 atoms and MW weight up to 800. Researchers can custom select compounds from the Macrocycle Library or purchase the full set.Click Here
for more information on the Macrocycle Library
The Spirocycle Library represents more than 50,000 high quality lead-like and drug-like compounds containing spirocycles. Spirocycles are well-represented in natural products but typically under-represented in screening collections based on their increased synthetic complexity. By nature of their quaternary spiro atom, spirocycles always contain some sp3 / 3D character. The Spirocycle Library represents novel compounds with 3D character based on spirocyclic scaffold designs. Researchers can custom select compounds from the Spirocycle Library set.Click Here
for more information on the Spirocycle Library
Kinase Targeted Libraries
The KINASet Library is a computationally selected group of more than 12,000 small molecules from our EXPRESS-Pick Collection chosen using a ligand-based pharmacophore search query. The method employed identifies compounds that have pharmacophores that may interact with the ATP ligand site of kinases. The compounds also exhibit other pharmacophores which may contribute to selectivity towards more specific kinases. The selection methodology has been validated in silico. Clients can custom select compounds from the KINASet Library.
The KINACore Library is a computationally selected library of more than 9,000 small molecules from ChemBridge’s CORE Library. The KINACore Library is composed of two components: Compounds selected using the same methods used in selecting KINASet Library candidates and compounds selected using pharmacophores generated from known kinase actives. More than 420 core scaffolds are represented in the KINACore Library providing enhanced opportunities for hit-to-lead and lead optimization studies. KINACore compounds have a high novelty rating and has previously yielded a number of selective kinase ligands with compounds in the lead optimization discovery phase. Clients can custom select compounds from the KINACore Library.Click Here
to view the product sheet for the KINACore and KINASet Libraries
The GPCR Library comprises over 8,000 novel, scaffold-based compounds designed using a series of GPCR-relevant scaffolds that mimic the beta-turn motif of endogenous peptide ligands. A random selection taken from the entire GPCR Library have been validated against GPCR targets with both agonists and antagonists being identified. The GPCR Library is part of ChemBridge’s CORE Library. Clients can custom select compounds from the GPCR Library.
For researchers working on CNS related diseases, ChemBridge offers more than 400,000 compounds available from stock with characteristics suitable for CNS applications; researchers can custom select from this large pool of CNS focused compounds. A 50,000 compound subset is also available in pre-plated format. ChemBridge also offers the Macrocycle CNS Subset - a subset of macrocycles from ChemBridge’s library of synthetic macrocycles .
Ion Channel Targeted Libraries
The IONSet Library is derived from our EXPRESS-Pick Collection and comprises over 7,500 small molecules biased towards ligand-gated (5HT3, GABA, glycine, nAChR & PCP receptors) and voltage-gated (sodium, potassium & calcium) ion-channels. Selections were made using published pharmacophore data1 querying up to 1,500 lowest-energy conformers per compound. Clients can custom select compounds from the IONSet Library.
The IONCore Library is a computationally selected library of more than 5,000 small molecules selected from ChemBridge’s CORE Library. Compounds were selected using pharmacophores generated from known ion channel actives. More than 320 core scaffolds are represented in the IONCore Library providing enhanced opportunities for hit-to-lead and lead optimization studies. Clients can custom select compounds from the IONCore Library.Click Here
to view the product sheet for the IONCore and IONSet Libraries
Nuclear Receptor Targeted Library
The NHRCore Library is a computationally selected library of more than 2,700 small molecules included in ChemBridge’s CORE Library. Compounds were selected for synthesis based on similarity to 3D pharmacophore fingerprints generated from published compounds with activity against nuclear hormone receptors. More than 250 novel scaffolds designed by ChemBridge are represented in the NHRCore Library. Clients can custom select compounds from the NHRCore Library or purchase the full set. For information on potential nuclear hormone receptor targets, download the product sheet using the button below.Click Here
to view the product sheet for the NHRCore Library
Natural Product-Like Selection
A scoring method, published by Ertl et al (J. Chem. Inf. Model. 2008, 48, 1, 68-74), was applied to ChemBridge’s stock of small molecule lead-like and drug-like compounds to identify a subset showing a higher natural product likeness based on the presence of features more common to natural products. The Natural Product-Like (NPL) Selection contains approximately 50,000 compounds from ChemBridge’s stock with an NPL score of zero or higher. The cutoff of zero and higher was selected as the majority of the 50,000 natural products used in the publication had scores of zero or higher (most coming within the range 0 - +4), while the majority of the 1 million synthetic compounds used in the accompanying analysis had scores of -1.0 or less (see Fig. 3 in the citation). Small percentages of both synthetic and natural product compounds scored in the -1.0 to 0 range indicating this range of scores was least able to discriminate between natural product and synthetic compounds. The SD file available on the download page may be used for custom selections or virtual screening.
1. Li, Y & Harte, W.E., A Review of Molecular Modelling Approaches to Pharmacophore Models and Structure-Activity Relationships of Ion-Channel Modulators in CNS, Curr. Pharm. Des., 2002, 8(2), 99-110
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