Compound Detail

CHEMBL4438748

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CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4438748
Phase	Preclinical
Structure Type	MOL
InChI Key	WVGDUQVQWLHVEA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.5

MW (Da)

4.13

ALogP

HBA

HBD

100.9

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.52	8.52	3.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.85	7.835	14.0	2
LIM domain kinase 2 CHEMBL5932	IC50	7.34	7.34	46.0	1
cGMP-dependent protein kinase 1 CHEMBL4273	IC50	6.29	6.235	517.0	2
Unchecked CHEMBL612545	IC50	5.97	5.97	1072.0	1
Aurora kinase B CHEMBL2185	IC50	5.91	5.91	1239.0	1

Parameter	Value	Units	Species
CL	215.96	mL.min-1.kg-1	Homo sapiens
CL	2255.87	mL.min-1.kg-1	Rattus norvegicus
T1/2	0.1342	hr	Homo sapiens
T1/2	0.01833	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	3.0	nM	8.52	Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR ...	31693351
Rho-associated protein kinase 2	IC50	=	3.0	nM	8.52	Inhibition of ROCK2 (unknown origin)	33481605
Rho-associated protein kinase 1	IC50	=	14.0	nM	7.85	Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR ...	31693351
Rho-associated protein kinase 1	IC50	=	15.0	nM	7.82	Inhibition of ROCK1 (unknown origin)	33481605
LIM domain kinase 2	IC50	=	46.0	nM	7.34	Inhibition of human LIMK2 in presence of 10 uM of ATP by radiometric analysis	31693351
cGMP-dependent protein kinase 1	IC50	=	517.0	nM	6.29	Inhibition of recombinant full length human PKG1alpha using RRRLSFAEPG as substr...	31693351
cGMP-dependent protein kinase 1	IC50	=	660.0	nM	6.18	Inhibition of recombinant full length human PKG1beta using RRRLSFAEPG as substra...	31693351
Unchecked	IC50	=	1072.0	nM	5.97	Inhibition of human recombinant full length AURORA-A I31F mutant using kemptide ...	31693351
Aurora kinase B	IC50	=	1239.0	nM	5.91	Inhibition of recombinant full length human AURORA-B using AKRRRLSSLRA as substr...	31693351

PubMed	DOI	Target Context	# Activities
31693351	10.1021/acs.jmedchem.9b01143	Unchecked	27
31693351	10.1021/acs.jmedchem.9b01143	ADMET	8
31693351	10.1021/acs.jmedchem.9b01143	Retina	8
31693351	10.1021/acs.jmedchem.9b01143	Hepatocyte growth factor receptor	7
31693351	10.1021/acs.jmedchem.9b01143	Tyrosine-protein kinase ABL1	6
31693351	10.1021/acs.jmedchem.9b01143	Mast/stem cell growth factor receptor Kit	5
31693351	10.1021/acs.jmedchem.9b01143	Epidermal growth factor receptor	5
31693351	10.1021/acs.jmedchem.9b01143	SH-SY5Y	3
31693351	10.1021/acs.jmedchem.9b01143	Proto-oncogene tyrosine-protein kinase receptor Ret	3
31693351	10.1021/acs.jmedchem.9b01143	Serine/threonine-protein kinase Chk2	3
31693351	10.1021/acs.jmedchem.9b01143	Proto-oncogene tyrosine-protein kinase Src	3
31693351	10.1021/acs.jmedchem.9b01143	PI3-kinase p110-alpha/p85-alpha	3
31693351	10.1021/acs.jmedchem.9b01143	Platelet-derived growth factor receptor alpha	3
31693351	10.1021/acs.jmedchem.9b01143	Fibroblast growth factor receptor 1	2
31693351	10.1021/acs.jmedchem.9b01143	Cyclin-dependent kinase 5/CDK5 activator 1	2
31693351	10.1021/acs.jmedchem.9b01143	Serine/threonine-protein kinase B-raf	2
31693351	10.1021/acs.jmedchem.9b01143	Receptor-type tyrosine-protein kinase FLT3	2
31693351	10.1021/acs.jmedchem.9b01143	cGMP-dependent protein kinase 1	2
31693351	10.1021/acs.jmedchem.9b01143	Fibroblast growth factor receptor 2	2
31693351	10.1021/acs.jmedchem.9b01143	Tyrosine-protein kinase BTK	2

Data from ChEMBL 36 via Core Engine