GSK-J4   Click here for help

GtoPdb Ligand ID: 8979

Synonyms: GSK J4 | GSKJ4
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: GSK-J4 is a cell permeable inhibitor of the histone lysine demethylase KDM6 enzymes, lysine (K)-specific demethylase 6A and 6B (common abbrevations UTX and JMJD3 respectively) [2]. It is the ethyl ester prodrug of GSK-J1. GSK-J4 blocks demethylation of histone H3K27.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 80.24
Molecular weight 417.22
XLogP 4.45
No. Lipinski's rules broken 0
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Canonical SMILES CCOC(=O)CCNc1cc(nc(n1)c1ccccn1)N1CCc2c(CC1)cccc2
Isomeric SMILES CCOC(=O)CCNc1cc(nc(n1)c1ccccn1)N1CCc2c(CC1)cccc2
InChI InChI=1S/C24H27N5O2/c1-2-31-23(30)10-14-26-21-17-22(28-24(27-21)20-9-5-6-13-25-20)29-15-11-18-7-3-4-8-19(18)12-16-29/h3-9,13,17H,2,10-12,14-16H2,1H3,(H,26,27,28)
Classification Click here for help
Compound class Synthetic organic
Is prodrug? Yes
Active form GSK-J1
IUPAC Name Click here for help
ethyl 3-{[2-(pyridin-2-yl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyrimidin-4-yl]amino}propanoate
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Database Links Click here for help
CAS Registry No. 1373423-53-0 (source: PubChem)
ChEMBL Ligand CHEMBL3183531
GtoPdb PubChem SID 310264759
PubChem CID 71729975
Search Google for chemical match using the InChIKey WBKCKEHGXNWYMO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WBKCKEHGXNWYMO
UniChem Compound Search for chemical match using the InChIKey WBKCKEHGXNWYMO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WBKCKEHGXNWYMO-UHFFFAOYSA-N

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GSK J4 (links to external site)
Cat. No. 4594