Details of the Drug

General Information of Drug (ID: DM6EFN2)

• Drug Name: 9-chlorobenzo[h]isoquinolin-1(2H)-one
• Synonyms: 9-chlorobenzo[h]isoquinolin-1(2H)-one; CHEMBL248988; 919290-40-7; SCHEMBL4296798; CTK3H3900; DTXSID50475406; XSQDWQSZUGGKPF-UHFFFAOYSA-N; ZINC28955758; BDBM50223471; Benz[h]isoquinolin-1(2H)-one, 9-chloro-

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); 229.66
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C13H8ClNO
  IUPAC Name: 9-chloro-2H-benzo[h]isoquinolin-1-one
  Canonical SMILES: C1=CC2=C(C3=C1C=CC(=C3)Cl)C(=O)NC=C2
  InChI: InChI=1S/C13H8ClNO/c14-10-4-3-8-1-2-9-5-6-15-13(16)12(9)11(8)7-10/h1-7H,(H,15,16)
  InChIKey: XSQDWQSZUGGKPF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11993732
  CAS Number: 919290-40-7
  TTD ID: D09YHQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Checkpoint kinase-1 (CHK1)	TTTU902	CHK1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Checkpoint kinase-1 (CHK1)	DTT	CHEK1	7.22E-191	1.43	4.74

References

• [1] Synthesis and evaluation of substituted benzoisoquinolinones as potent inhibitors of Chk1 kinase. Bioorg Med Chem Lett. 2007 Nov 15;17(22):6280-5.