Compound Detail

CHEMBL1605605

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C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1605605
Phase	Preclinical
Structure Type	MOL
InChI Key	IDDDVXIUIXWAGJ-LJDSMOQUSA-N
Parent Compound	CHEMBL559147
Active Moiety	CHEMBL559147

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

247.3

MW (Da)

2.17

ALogP

HBA

HBD

68.0

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.34

Ki 5 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.34	7.34	46.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.21	7.21	61.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	IC50	7.16	7.16	70.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.85	6.7867	140.0	3
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.52	6.52	300.0	2
Protein kinase C epsilon type CHEMBL3582	IC50	6.47	6.47	335.0	1
Rattus norvegicus CHEMBL376	IC50	5.32	5.32	4750.0	1

Parameter	Value	Units	Species
AUC	-	-	Rattus norvegicus
CL	-	-	Rattus norvegicus
F	-	%	Rattus norvegicus
t1/2	-	-	Rattus norvegicus
T1/2	1.5	hr	Homo sapiens
t1/2	-	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 1	IC50	=	46.0	nM	7.34	Inhibition of ROCK1	20462760
Rho-associated protein kinase 2	IC50	=	61.0	nM	7.21	Inhibition of ROCK2	20462760
Serine/threonine-protein kinase N2	IC50	=	70.0	nM	7.16	Inhibition of Prkcl2	20462760
Rho-associated protein kinase 1	Ki	=	140.0	nM	6.85	Inhibition of p160ROCK	18077363
Rho-associated protein kinase 1	Ki	=	140.0	nM	6.85	Inhibition of ROCK1 (unknown origin)	32805407
Rho-associated protein kinase 1	Ki	=	220.0	nM	6.66	Binding affinity to ROCK1 (unknown origin) assessed as inhibition constant	34236862
Rho-associated protein kinase 2	Ki	=	300.0	nM	6.52	Inhibition of ROCK2 (unknown origin)	32805407
Rho-associated protein kinase 2	Ki	=	300.0	nM	6.52	Binding affinity to ROCK2 (unknown origin) assessed as inhibition constant	34236862
Protein kinase C epsilon type	IC50	=	335.0	nM	6.47	Inhibition of Prkce	20462760
Rattus norvegicus	IC50	=	4750.0	nM	5.32	Vasodilatory activity in Sprague-Dawley rat assessed as inhibition of aortic rin...	20462760

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724696	U2OS	8
20462760	10.1016/j.bmcl.2010.04.070	Rattus norvegicus	5
20462760	10.1016/j.bmcl.2010.04.070	Liver microsomes	2
20462760	10.1016/j.bmcl.2010.04.070	No relevant target	1
32805407	10.1016/j.bmcl.2020.127474	Rho-associated protein kinase 1	1
32805407	10.1016/j.bmcl.2020.127474	Rho-associated protein kinase 2	1
17417631	10.1038/nchembio873	Unchecked	1
20462760	10.1016/j.bmcl.2010.04.070	HeLa	1
20462760	10.1016/j.bmcl.2010.04.070	Voltage-gated inwardly rectifying potassium channel KCNH2	1
20462760	10.1016/j.bmcl.2010.04.070	Cytochrome P450 3A4	1
20462760	10.1016/j.bmcl.2010.04.070	Cytochrome P450 2D6	1
20462760	10.1016/j.bmcl.2010.04.070	Cytochrome P450 1A2	1
15341954	10.1016/j.bmcl.2004.07.025	Rho-associated protein kinase	1
20462760	10.1016/j.bmcl.2010.04.070	Serine/threonine-protein kinase N2	1
20462760	10.1016/j.bmcl.2010.04.070	Cell division control protein 42 homolog	1
20462760	10.1016/j.bmcl.2010.04.070	Myotonin-protein kinase	1
20462760	10.1016/j.bmcl.2010.04.070	Protein kinase C epsilon type	1
20462760	10.1016/j.bmcl.2010.04.070	Rho-associated protein kinase 1	1
20462760	10.1016/j.bmcl.2010.04.070	Rho-associated protein kinase 2	1
18077363	10.1073/pnas.0708800104	Rho-associated protein kinase 1	1

Data from ChEMBL 36 via Core Engine