Compound Detail

CHEMBL461338

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3o1)CO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL461338
Phase	Preclinical
Structure Type	MOL
InChI Key	PZWKXWPMVNKURA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.4

MW (Da)

3.59

ALogP

HBA

HBD

96.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.7	8.02	2.0	2
Unchecked CHEMBL612545	IC50	5.72	5.72	1911.0	1

Parameter	Value	Units	Species
AUC	2471.04	ng.hr.mL-1	Rattus norvegicus
CL	8.4	mL.min-1.kg-1	Rattus norvegicus
Cmax	970.0	nM	Rattus norvegicus
F	63.0	%	Rattus norvegicus
T1/2	0.5667	hr	Homo sapiens
T1/2	2.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	2.0	nM	8.7	Inhibition of ROCK2	18996009
Rho-associated protein kinase 2	IC50	=	46.0	nM	7.34	Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based...	18996009
Unchecked	IC50	=	1911.0	nM	5.72	Inhibition of PKA	18996009

PubMed	DOI	Target Context	# Activities
18996009	10.1016/j.bmcl.2008.10.095	Rattus norvegicus	6
18996009	10.1016/j.bmcl.2008.10.095	Rho-associated protein kinase 2	2
18996009	10.1016/j.bmcl.2008.10.095	Unchecked	2
18996009	10.1016/j.bmcl.2008.10.095	Liver microsomes	1

Data from ChEMBL 36 via Core Engine