Compound Detail

CHEMBL1667967

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O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1667967
Phase	Preclinical
Structure Type	MOL
InChI Key	SNQKPKFVSANKFP-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

244.3

MW (Da)

1.66

ALogP

HBA

HBD

54.1

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.41

Ki 1 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 1 CHEMBL3231	Ki	8.6	8.6	2.5	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.41	7.41	38.9	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.21	6.6633	61.7	3
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	IC50	7.1	7.1	79.4	1
Protein kinase C delta type CHEMBL2996	IC50	6.5	6.5	316.2	1
Unchecked CHEMBL612545	IC50	6.5	6.5	316.2	1
Protein kinase C epsilon type CHEMBL3582	IC50	6.4	6.4	398.1	1
Serine/threonine-protein kinase D1 CHEMBL3863	IC50	6.3	6.3	501.2	1

Parameter	Value	Units	Species
CL	2.0	uL/ml	Homo sapiens
CL	6.0	uL/ml	Rattus norvegicus
CL	17.0	uL/ml	Mus musculus
CL	24.0	uL/ml	Rattus norvegicus
CL	12.0	uL/ml	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 1	Ki	=	2.512	nM	8.6	Binding affinity to ROCK1	21251828
Rho-associated protein kinase 2	IC50	=	38.9	nM	7.41	Inhibition of ROCK2 by IMAP assay	21251828
Rho-associated protein kinase 1	IC50	=	61.66	nM	7.21	Inhibition of ROCK1 by IMAP assay	21251828
cAMP-dependent protein kinase catalytic subunit PRKX	IC50	=	79.43	nM	7.1	Inhibition of human PrkX by RFBA assay	21251828
Rho-associated protein kinase 1	IC50	=	251.19	nM	6.6	Inhibition of ROCK1 by RFBA assay	21251828
Unchecked	IC50	=	316.23	nM	6.5	Inhibition of PKA by RFBA assay	21251828
Protein kinase C delta type	IC50	=	316.23	nM	6.5	Inhibition of human PKCdelta by RFBA assay	21251828
Protein kinase C epsilon type	IC50	=	398.11	nM	6.4	Inhibition of human PKCeta by RFBA assay	21251828
Serine/threonine-protein kinase D1	IC50	=	501.19	nM	6.3	Inhibition of human PKCmu by RFBA assay	21251828
Rho-associated protein kinase 1	IC50	=	660.69	nM	6.18	Inhibition of ROCK1 in human THP cells assessed as inhibition of MCP1-induced ce...	21251828

PubMed	DOI	Target Context	# Activities
21251828	10.1016/j.bmcl.2010.12.104	Rho-associated protein kinase 1	4
21251828	10.1016/j.bmcl.2010.12.104	ADMET	3
21251828	10.1016/j.bmcl.2010.12.104	Caco-2	2
21251828	10.1016/j.bmcl.2010.12.104	Plasma	2
21251828	10.1016/j.bmcl.2010.12.104	Rattus norvegicus	2
21251828	10.1016/j.bmcl.2010.12.104	Nuclear receptor subfamily 1 group I member 2	2
21251828	10.1016/j.bmcl.2010.12.104	Voltage-gated inwardly rectifying potassium channel KCNH2	2
21251828	10.1016/j.bmcl.2010.12.104	Liver microsomes	2
21251828	10.1016/j.bmcl.2010.12.104	Hepatocyte	2
21251828	10.1016/j.bmcl.2010.12.104	Unchecked	2
21251828	10.1016/j.bmcl.2010.12.104	Cytochrome P450 3A4	1
21251828	10.1016/j.bmcl.2010.12.104	Cytochrome P450 2C19	1
21251828	10.1016/j.bmcl.2010.12.104	Cytochrome P450 1A2	1
21251828	10.1016/j.bmcl.2010.12.104	Rho-associated protein kinase 2	1
21251828	10.1016/j.bmcl.2010.12.104	cAMP-dependent protein kinase catalytic subunit PRKX	1
21251828	10.1016/j.bmcl.2010.12.104	Serine/threonine-protein kinase D1	1
21251828	10.1016/j.bmcl.2010.12.104	Protein kinase C delta type	1
21251828	10.1016/j.bmcl.2010.12.104	Protein kinase C epsilon type	1
21251828	10.1016/j.bmcl.2010.12.104	Cytochrome P450 2D6	1
21251828	10.1016/j.bmcl.2010.12.104	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine