Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5283983

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2c(c1)CN(c1nccc(Nc3ccc4[nH]ncc4c3)n1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5283983
Phase Preclinical
Structure Type MOL
InChI Key SWHUIIODYNUMNO-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.63
ALogP
6
HBA
2
HBD
79.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N6O
MW 358.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.63

Activity Summary

IC50 12 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 IC50 8.7 8.2333 2.0 6
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.36 6.1533 434.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 IC50 = 2.0 nM 8.7 Rho-kinase inhibition assay for ROC2 and ROCK1: Dose response curves for Rho-kin... -
Rho-associated protein kinase 2 IC50 = 2.0 nM 8.7 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 10.0 nM 8.0 Inhibition of ROCK2 (unknown origin) using KKRPQRRYSNVF as substrate preincubate... 26486225
Rho-associated protein kinase 2 IC50 = 10.0 nM 8.0 Inhibition of GST-tagged recombinant human ROCK2 catalytic domain expressed in i... 37943013
Rho-associated protein kinase 2 IC50 = 10.0 nM 8.0 Rho-kinase inhibition assay for ROC2 and ROCK1: Dose response curves for Rho-kin... -
Rho-associated protein kinase 2 IC50 = 10.0 nM 8.0 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 IC50 = 434.0 nM 6.36 Rho-kinase inhibition assay for ROC2 and ROCK1: Dose response curves for Rho-kin... -
Rho-associated protein kinase 1 IC50 = 434.0 nM 6.36 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 IC50 = 893.0 nM 6.05 Inhibition of ROCK1 (unknown origin) using KKRPQRRYSNVF as substrate preincubate... 26486225
Rho-associated protein kinase 1 IC50 = 893.0 nM 6.05 Inhibition of GST-tagged recombinant human ROCK1 (1 to 535 residues) expressed i... 37943013
Rho-associated protein kinase 1 IC50 = 893.0 nM 6.05 Rho-kinase inhibition assay for ROC2 and ROCK1: Dose response curves for Rho-kin... -
Rho-associated protein kinase 1 IC50 = 893.0 nM 6.05 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -

Literature References

PubMed DOI Target Context # Activities
26486225 10.1021/acs.jmedchem.5b00683 Rho-associated protein kinase 2 1
26486225 10.1021/acs.jmedchem.5b00683 Rho-associated protein kinase 1 1
37943013 10.1021/acs.jmedchem.3c01297 Rho-associated protein kinase 2 1
37943013 10.1021/acs.jmedchem.3c01297 Rho-associated protein kinase 1 1

Data from ChEMBL 36 via Core Engine