Details of the Drug

General Information of Drug (ID: DMPT3V9)

• Drug Name: PMID28048944-Compound-19
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 280.32
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H16N4O
  IUPAC Name: 1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea
  Canonical SMILES: C1=CC=C(C=C1)CCNC(=O)NC2=CC3=C(C=C2)NN=C3
  InChI: InChI=1S/C16H16N4O/c21-16(17-9-8-12-4-2-1-3-5-12)19-14-6-7-15-13(10-14)11-18-20-15/h1-7,10-11H,8-9H2,(H,18,20)(H2,17,19,21)
  InChIKey: XEZOXLSEWZHMQY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 56596554
  TTD ID: D0CW9Q

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Rho-associated protein kinase 1 (ROCK1)	TTZN7RP	ROCK1_HUMAN	Inhibitor	[1]
Rho-associated protein kinase 2 (ROCK2)	TTGWKQJ	ROCK2_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Rho-associated protein kinase 1 (ROCK1)	DTT	ROCK1	3.93E-01	0.09	0.25
Rho-associated protein kinase 1 (ROCK1)	DTT	ROCK1	3.48E-01	0.07	0.23
Rho-associated protein kinase 2 (ROCK2)	DTT	ROCK2	8.76E-01	6.89E-03	0.03
Rho-associated protein kinase 2 (ROCK2)	DTT	ROCK2	1.39E-02	-0.09	-0.39

References

• [1] Rho kinase inhibitors: a patent review (2014 - 2016).Expert Opin Ther Pat. 2017 Apr;27(4):507-515.