Compound Detail

CHEMBL3218005

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O=C(NCc1ccccc1)Nc1nc(-c2ccncc2)cs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3218005
Phase	Preclinical
Structure Type	MOL
InChI Key	VOAQKUJLXWZMLR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.4

MW (Da)

3.53

ALogP

HBA

HBD

66.9

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.3	7.2167	50.0	3
Rho-associated protein kinase 1 CHEMBL3231	IC50	6.82	6.7867	150.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	50.0	nM	7.3	Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRP...	23275831
Rho-associated protein kinase 2	IC50	=	50.0	nM	7.3	Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th...	-
Rho-associated protein kinase 2	IC50	=	90.0	nM	7.05	Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th...	-
Rho-associated protein kinase 1	IC50	=	150.0	nM	6.82	Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th...	-
Rho-associated protein kinase 1	IC50	=	170.0	nM	6.77	Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRP...	23275831
Rho-associated protein kinase 1	IC50	=	170.0	nM	6.77	Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th...	-

PubMed	DOI	Target Context	# Activities
23275831	10.1039/c2md00320a	Rho-associated protein kinase 1	1
23275831	10.1039/c2md00320a	Rho-associated protein kinase 2	1
23275831	10.1039/c2md00320a	Unchecked	1
23275831	10.1039/c2md00320a	NCI-H1299	1

Data from ChEMBL 36 via Core Engine