Targeted and Focused Libraries

Kinase, GPCR, Ion Channel, CNS & Nuclear Receptor Libraries

ChemBridge Corporation offers a robust discovery chemistry platform for several key target families including GPCRs, kinases, ion-channels and nuclear hormone receptors. The small-molecule sets biased or focused towards these targets offer structural and pharmacophore diversity, leadlike or druglike properties, high purity and analogue support for SAR development. Our focused and biased libraries originate from both our EXPRESS-Pick Collection and our CORE Library of small molecule screening compounds and combine rational design with computational selection methods. All sets are available in mg or µmol quantities and can be supplied as dry samples or as DMSO solutions.

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Kinase-Biased Sets

The KINASet is a computationally selected group of more than 11,000 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 robust selection methodology has been validated in silico. Clients can custom select compounds from the KINASet.

The KINACore Library is a computationally selected library of more than 6,000 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 candidates and compounds selected using pharmacophores generated from known kinase actives. More than 60 core scaffolds are represented in the KINACore Library providing enhanced opportunities for hit-to-lead and lead optimization studies. KINACore has 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.

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GPCR Library

The GPCR Library comprises over 13,000 novel, template-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.

CNS-Set™

The CNS-Set is a biased set comprising over 50,000 druglike small molecules selected from the EXPRESS-Pick Collection using well-respected methodologies as well as medicinal chemistry expertise. Physicochemical property filters include the Lipinski Rules of Five, PSA (polar surface area) and other filters that increase probability of BBB (blood-brain barrier) penetration and bioavailability. Clients can custom select compounds from the CNS-Set.

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Ion Channel-Biased Sets

The ION Channel Set is derived from our EXPRESS-Pick Collection and comprises over 5,000 small molecules biased towards ligand-gated (5HT3, GABA, glycine, nAChR & PCP receptors) and voltage-gated (sodium, potassium & calcium) ion-channels. Selections are made using published pharmacophore data1 querying up to 1,500 lowest-energy conformers per compound. Clients can custom select compounds from the ION Channel Set.

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The IONCore Library is a computationally selected library of more than 4,000 small molecules selected from ChemBridge’s CORE Library. Compounds were selected using pharmacophores generated from known ion channel actives. More than 20 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.

Nuclear Hormone Receptor-Biased

The NHRCore Library is a computationally selected library of more than 1,200 small molecules selected from ChemBridge’s CORE Library. Compounds were selected using pharmacophores generated from known nuclear hormone receptor actives. More than 20 core scaffolds are represented in the NHRCore Library providing enhanced opportunities for hit-to-lead and lead optimization studies. Clients can custom select compounds from the NHRCore Library.

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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