ChemBridge offers discovery chemistry for several key target families including GPCRs, kinases, ion channels, and nuclearhormone receptors and chemistry focused on specific areas of application including synthetic macrocycles, spirocycles andCNS property space. These set offer structural and pharmacophore diversity, lead-like and drug-like properties, and analoguesfor SAR development. The following targeted and focused sets are available:

to view a PDF summary of our targeted and focused libraries.

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 interactioninhibition and antimicrobial and antiviral targets. ChemBridge chemists have produced a diverse collection of novel, synthetic macrocyclescaffolds, 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.

for more information on the Macrocycle Library

The Spirocycle Library represents more than 46,000 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 3Dcharacter based on spirocyclic scaffold designs. Researchers can custom select compounds from the Spirocycle Library set.

for more information on the Spirocycle Library

The KINASet Library is a computationally selected group of more than 12,000 small molecules from ourEXPRESS-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 sCORE Library. The KINACore Library is composed of two components: Compoundsselected using the same methods used in selecting KINASet Library candidates and compounds selected using pharmacophores generated fromknown kinase actives. More than 420 core scaffolds are represented in the KINACore Library providing enhanced opportunities for hit-to-leadand lead optimization studies. KINACore compounds have a high novelty rating and has previously yielded a number of selective kinase ligandswith compounds in the lead optimization discovery phase. Clients can custom select compounds from the KINACore Library.

to view the product sheet for the KINACore and KINASet Libraries

The GPCR Library comprises over 8,500 novel, scaffold-based compounds designed using a series of GPCR-relevantscaffolds that mimic the beta-turn motif of endogenous peptide ligands. A random selection taken from the entire GPCR Library havebeen validated against GPCR targets with both agonists and antagonists being identified. The GPCR Library is part of ChemBridge sCORE 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 .

The IONSet Library is derived from our EXPRESS-Pick Collectionand comprises over 7,500 small molecules biased towards ligand-gated (5HT3, GABA, glycine, nAChR PCP receptors) andvoltage-gated (sodium, potassium calcium) ion-channels. Selections were made using published pharmacophore data1querying 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 fromChemBridge s CORE Library. Compounds were selected usingpharmacophores generated from known ion channel actives. More than 320 core scaffolds are represented in the IONCore Library providingenhanced opportunities for hit-to-lead and lead optimization studies. Clients can custom select compounds from the IONCore Library.

to view the product sheet for the IONCore and IONSet Libraries

The NHRCore Library is a computationally selected library of more than 2,700 small molecules included in ChemBridge sCORE Library. Compounds were selected for synthesis based on similarity to3D pharmacophore fingerprints generated from published compounds with activity against nuclear hormone receptors. More than 250 novel scaffolds designed byChemBridge are represented in the NHRCore Library. Clients can custom select compounds from the NHRCore Library or purchase the full set. For informationon potential nuclear hormone receptor targets, download the product sheet using the button below.

to view the product sheet for the NHRCore Library

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 andStructure-Activity Relationships of Ion-Channel Modulators in CNS, Curr. Pharm. Des., 2002, 8(2), 99-110