Compound Detail

CHEMBL455659

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c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3[nH]1)CO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL455659
Phase	Preclinical
Structure Type	MOL
InChI Key	HXRUCDRLUOIELR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.4

MW (Da)

3.67

ALogP

HBA

HBD

66.6

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.57	7.32	27.0	2
Unchecked CHEMBL612545	IC50	6.78	6.78	168.0	1

Parameter	Value	Units	Species
T1/2	0.3333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	27.0	nM	7.57	Inhibition of ROCK2	18996009
Rho-associated protein kinase 2	IC50	=	86.0	nM	7.07	Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based...	18996009
Unchecked	IC50	=	168.0	nM	6.78	Inhibition of PKA	18996009

PubMed	DOI	Target Context	# Activities
18996009	10.1016/j.bmcl.2008.10.095	Rho-associated protein kinase 2	2
18996009	10.1016/j.bmcl.2008.10.095	Unchecked	1
18996009	10.1016/j.bmcl.2008.10.095	Liver microsomes	1
18996009	10.1016/j.bmcl.2008.10.095	Cytochrome P450 2C9	1
18996009	10.1016/j.bmcl.2008.10.095	Cytochrome P450 2D6	1
18996009	10.1016/j.bmcl.2008.10.095	Cytochrome P450 3A4	1
18996009	10.1016/j.bmcl.2008.10.095	Cytochrome P450 1A2	1

Data from ChEMBL 36 via Core Engine