Compound Detail

CHEMBL4575880

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COc1cccc([C@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4575880
Phase	Preclinical
Structure Type	MOL
InChI Key	JRVSFZKYQCETAH-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.4

MW (Da)

4.25

ALogP

HBA

HBD

51.2

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	5.62	5.62	2400.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	5.29	5.29	5100.0	1
Rho-associated protein kinase CHEMBL2111459	IC50	4.3	4.3	49800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	2400.0	nM	5.62	Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed i...	30384606
Rho-associated protein kinase 1	IC50	=	5100.0	nM	5.29	Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system u...	30384606
Rho-associated protein kinase	IC50	=	49800.0	nM	4.3	Inhibition of ROCK1/2 in human PANC1 cells assessed as reduction in MYPT1 phosph...	30384606

PubMed	DOI	Target Context	# Activities
30384606	10.1021/acs.jmedchem.8b01098	Rho-associated protein kinase 1	1
30384606	10.1021/acs.jmedchem.8b01098	Rho-associated protein kinase 2	1
30384606	10.1021/acs.jmedchem.8b01098	Unchecked	1
30384606	10.1021/acs.jmedchem.8b01098	Rho-associated protein kinase	1

Data from ChEMBL 36 via Core Engine