Details of the Drug

General Information of Drug (ID: DMY3SEN)

• Drug Name: GSK-J1
• Synonyms: GSK-J1; GSK J1; 1373422-53-7; 3-{[2-(pyridin-2-yl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyrimidin-4-yl]amino}propanoic acid; 3-((6-(4,5-Dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid; 3-[[2-Pyridin-2-Yl-6-(1,2,4,5-Tetrahydro-3-Benzazepin-3-Yl)pyrimidin-4-Yl]amino]propanoic Acid; GSKJ1; GSKJ1; GSK-J1; MLS006010249; GTPL7027; SCHEMBL10157115; CHEMBL3188597; BDBM60875; EX-A571; AOB3940; CHEBI:131152; MolPort-023-278-906; EX-A1744; BCP08262; ZINC95616592; s7581; 2442AH; AKOS024458240

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 389.4
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C22H23N5O2
  IUPAC Name: 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
  Canonical SMILES: C1CN(CCC2=CC=CC=C21)C3=NC(=NC(=C3)NCCC(=O)O)C4=CC=CC=N4
  InChI: InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
  InChIKey: AVZCPICCWKMZDT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 56963315
  ChEBI ID: CHEBI:131152
  TTD ID: D0S3DD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Lysine-specific demethylase 6B (KDM6B)	TTDIJUQ	KDM6B_HUMAN	Inhibitor	[2]

References

• [1] A miniaturized screen for inhibitors of Jumonji histone demethylases. Mol Biosyst. 2010 Feb;6(2):357-64.
• [2] A selective jumonji H3K27 demethylase inhibitor modulates the proinflammatory macrophage response. Nature. 2012 Aug 16;488(7411):404-8.