Compound Detail

CHEMBL4114628

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COc1cc(C(=O)N[C@H](CN)c2ccccc2)ccc1-c1cn[nH]c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4114628
Phase	Preclinical
Structure Type	MOL
InChI Key	KQDDDWVLLDDHOF-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.4

MW (Da)

2.52

ALogP

HBA

HBD

93.0

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	9.55	9.535	0.3	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	9.11	9.105	0.8	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	0.28	nM	9.55	In Vitro Assay: The effectiveness of compounds of the present invention as ROCK ...	-
Rho-associated protein kinase 2	IC50	=	0.3	nM	9.52	Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide subst...	32798651
Rho-associated protein kinase 1	IC50	=	0.77	nM	9.11	In Vitro Assay: The effectiveness of compounds of the present invention as ROCK ...	-
Rho-associated protein kinase 1	IC50	=	0.8	nM	9.1	Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide subst...	32798651

PubMed	DOI	Target Context	# Activities
32798651	10.1016/j.bmcl.2020.127495	ADMET	1
32798651	10.1016/j.bmcl.2020.127495	Rho-associated protein kinase 1	1
32798651	10.1016/j.bmcl.2020.127495	Rho-associated protein kinase 2	1

Data from ChEMBL 36 via Core Engine