Details of the Drug

General Information of Drug (ID: DMPT3V9)

Drug Name
PMID28048944-Compound-19
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL2023154
TTD ID
D0CW9Q
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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