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Compound Detail

CHEMBL481684

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COC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL481684
Phase Preclinical
Structure Type MOL
InChI Key HBBGZXQWDINZIA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
3.05
ALogP
5
HBA
2
HBD
93.3
PSA (Ų)
0.68
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 C21H19N3O4
MW 377.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.20

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 IC50 8.0 7.83 10.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 IC50 = 10.0 nM 8.0 Inhibition of ROCK2 18990570
Rho-associated protein kinase 2 IC50 = 22.0 nM 7.66 Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based... 18990570

Literature References

PubMed DOI Target Context # Activities
18990570 10.1016/j.bmcl.2008.10.080 Rho-associated protein kinase 2 2
18990570 10.1016/j.bmcl.2008.10.080 Liver microsomes 1
18990570 10.1016/j.bmcl.2008.10.080 Unchecked 1

Data from ChEMBL 36 via Core Engine