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Compound Detail

CHEMBL5272132

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COc1ccc2c(c1)CN(c1ncc(C)c(Nc3ccc4[nH]ncc4c3)n1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5272132
Phase Preclinical
Structure Type MOL
InChI Key SEXIHZWZLSQPGH-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
3.93
ALogP
6
HBA
2
HBD
79.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N6O
MW 372.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.51

Activity Summary

IC50 8 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.3 7.3 50.0 4
Rho-associated protein kinase 1
CHEMBL3231
 IC50 5.07 5.0675 8570.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 IC50 = 50.0 nM 7.3 Inhibition of ROCK2 (unknown origin) using KKRPQRRYSNVF as substrate preincubate... 26486225
Rho-associated protein kinase 2 IC50 = 50.0 nM 7.3 Inhibition of GST-tagged recombinant human ROCK2 catalytic domain expressed in i... 37943013
Rho-associated protein kinase 2 IC50 = 50.0 nM 7.3 Rho-kinase inhibition assay for ROC2 and ROCK1: Dose response curves for Rho-kin... -
Rho-associated protein kinase 2 IC50 = 50.0 nM 7.3 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 IC50 = 8570.0 nM 5.07 Inhibition of ROCK1 (unknown origin) using KKRPQRRYSNVF as substrate preincubate... 26486225
Rho-associated protein kinase 1 IC50 = 8570.0 nM 5.07 Inhibition of GST-tagged recombinant human ROCK1 (1 to 535 residues) expressed i... 37943013
Rho-associated protein kinase 1 IC50 = 8570.0 nM 5.07 Rho-kinase inhibition assay for ROC2 and ROCK1: Dose response curves for Rho-kin... -
Rho-associated protein kinase 1 IC50 = 8750.0 nM 5.06 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