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CNS Targets

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Desirable size of the custom library selection:
  • Mg
  • uMol


ChemDiv’s library of small molecules targeting CNS-located targets contains 44.085 compounds.

The small molecule library for drug discovery is a specialized and unique collection of compounds specifically chosen for their potential to act on central nervous system (CNS) targets.

Our library serves as a critical resource in CNS drug discovery, targeting a variety of neurological and CNS-related diseases such as Parkinson’s disease, Alzheimer’s disease, schizophrenia, and drug dependence.

This collection includes compounds capable of modulating the activity of CNS targets, which may be nucleic acids or proteins (such as enzymes, receptors, etc.).

As new human drug targets for CNS diseases are found, identified, characterized, and confirmed, our proprietary library is proving to be very useful in the field of neurological and CNS drug discovery. It includes new targets and mechanisms such as misfolded proteins, tau, GPCRs, kinase inhibitors, and neuroinflammation.

Key features of this library include:

●      A curated selection focusing on therapeutically relevant CNS targets, encompassing 98 protein sub-families/units.

●      Recent literature data from 846 research papers and patents published since 2014, ensuring current and relevant content.

●      Inclusion of recent X-Ray and Cryo-EM structural data from the Protein Data Bank (PDB), offering insights into target structures.

●      A comprehensive and expansive collection of 44,000 compounds, making it one of the most extensive CNS Target Platform Libraries available.

This small molecule library for CNS targets can be utilized in drug discovery by providing a vast and diverse range of compounds specifically selected for their potential effectiveness in treating CNS and neurological disorders. The library can serve as a starting point for high-throughput screening, allowing rapid identification of compounds that exhibit promising activity against various CNS targets. The inclusion of recent literature and structural data from the Protein Data Bank enables making informed decisions about compound selection based on the latest scientific findings and structural information. This can significantly streamline the drug development process, from initial screening to lead compound identification and optimization. Additionally, the library's focus on a wide array of CNS targets, including those involved in neurodegeneration, psychiatric disorders, and neuroinflammation, offers opportunities for the discovery of novel therapeutics for a range of conditions that currently have limited treatment options. By providing access to a comprehensive collection of potential CNS-targeting agents, this library is a key resource for accelerating the new drug development and advancing understanding of the CNS disease mechanisms.


1. Section 1: Central Nervous System Diseases. Eds. Lindsley CW, Medicinal Chemistry Reviews 2018; 53:41-82.
2. Section 1: Central Nervous System Diseases. Eds. Lindsley CW, Medicinal Chemistry Reviews 2017; 52:3-105.
3. Section 1: Central Nervous System Diseases. Eds. Lindsley CW, Medicinal Chemistry Reviews 2016; 51:17-52.
4. Section 1: Central Nervous System Diseases. Eds. Robichaud A, Medicinal Chemistry Reviews 2015; 50:31-80.
5. Science 2014;344(6179):58-64. Structure of a class C GPCR metabotropic glutamate receptor 1 bound to an allosteric modulator. Wu H, Wang C, Gregory KJ, Han GW, Cho HP, Xia Y,
Niswender CM, Katritch V, Meiler J, Cherezov V, Conn PJ, Stevens RC.
6. Nature 2015;519(7542):247-50. Crystal structure of the human OX2 orexin receptor bound to the insomnia drug suvorexant. Yin J, Mobarec JC, Kolb P, Rosenbaum DM.
7. J Med Chem. 2015;58(18):7526-48. Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of
(1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist. Monn JA,
Prieto L, Taboada L, Hao J, Reinhard MR, Henry SS, Beadle CD, [...], McKinzie DL.
8. J Med Chem. 2018;61(6):2303-2328. Synthesis and Pharmacological Characterization of C4β-Amide-Substituted 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1 S,2 S,4
S,5 R,6 S)-2-Amino-4-[(3-methoxybenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2794193), a Highly Potent and Selective mGlu3 Receptor Agonist. Monn JA, Henry SS, Massey
SM, Clawson DK, Chen Q, Diseroad BA, Bhardwaj RM, Atwell S, Lu F, Wang J, Russell M, Heinz BA, Wang XS, Carter JH, Getman BG, Adragni K, Broad LM, Sanger HE, Ursu D, Catlow JT,
Swanson S, Johnson BG, Shaw DB, McKinzie DL, Hao J.
9. Acta Crystallogr D Biol Crystallogr. 2012;68(8):1041-1050. X-ray structure of p38α bound to TAK-715: comparison with three classic inhibitors. Azevedo R, van Zeeland M, Raaijmakers H,
Kazemier B, de Vlieg J, Oubrie A.
10. Bioorg. Med. Chem. Lett. 2019;29:406-412. Novel, potent, selective, and brain penetrant phosphodiesterase 10A inhibitors. Geneste H, Drescher K, Jakob C, Laplanche L, OchseM, Torrent M.
11. J.Med.Chem. 2014;57:9627-9643. Discovery of 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one (TAK-063), a highly potent, selective, and
orally active phosphodiesterase 10A (PDE10A) inhibitor. Kunitomo J, Yoshikawa M, Fushimi M, Kawada A, Quinn JF, Oki H, Kokubo H, Kondo M, Nakashima K, Kamiguchi N, Suzuki K, Kimura H,
Taniguchi T.
12. Proc.Natl.Acad.Sci.USA 2015;112:493. Pf-06463922 is a Potent and Selective Next-Generation Ros1/Alk Inhibitor Capable of Blocking Crizotinib-Resistant Ros1 Mutations. Zou, H.Y., Li, Q.,
Engstrom, L.D., West, M., Appleman, V., Wong, K.A., Mctigue, M., Deng, Y., Liu, W., Brooun, A., Timofeevski, S., Mcdonnell, S.R.P., Jiang, P., Falk, M.D., Lappin, P.B., Affolter, T., Nichols, T., Hu,
W., Lam, J., Johnson, T.W., Smeal, T., Charest, A., Fantin, V.R.
13. J.Med.Chem. 2020;63:2263-2281. Discovery of AM-6494: A Potent and Orally Efficacious beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitor with in Vivo Selectivity over
BACE2. Pettus LH, Bourbeau MP, Bradley J, Bartberger MD, Chen K, Hickman D, Johnson M, Liu Q, Manning JR, Nanez A, Siegmund AC, Wen PH, Whittington DA, Allen JR, Wood S.
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15. J. Biol. Chem. 2018;293:10985-10992. Structural basis for selective inhibition of human PKG I alpha by the balanol-like compound N46. Qin L, Sankaran B, Aminzai S, Casteel DE, Kim C.
16. AbbVie Inc US-9493431-B2 2016 Apoptosis-inducing agent for the treatment of cancer and immune and autoimmune diseases. Kunzer AR, Elmore SW, Sullivan GM,

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