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Compound Detail

CHEMBL520640

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COc1ccc(C2=NC(C)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL520640
Phase Preclinical
Structure Type MOL
InChI Key ZOLMUBFKFYQRGY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
3.22
ALogP
5
HBA
3
HBD
91.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O2
MW 375.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.06 6.06 863.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 1 IC50 = 863.0 nM 6.06 Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SP... 18842034

Literature References

PubMed DOI Target Context # Activities
18842034 10.1021/jm8005096 Rho-associated protein kinase 1 1

Data from ChEMBL 36 via Core Engine