Compound Detail

CHEMBL3955445

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3955445
Phase	Preclinical
Structure Type	MOL
InChI Key	CXWOMMUYWIPPCD-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.4

MW (Da)

2.55

ALogP

HBA

HBD

87.2

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.64	8.59	2.3	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	8.1	8.06	7.9	2

Parameter	Value	Units	Species
AUC	30364.2	ng.hr.mL-1	Mus musculus
Cmax	21000.0	nM	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	2.3	nM	8.64	Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide subst...	32798651
Rho-associated protein kinase 2	IC50	=	2.9	nM	8.54	In Vitro Assay: The effectiveness of compounds of the present invention as ROCK ...	-
Rho-associated protein kinase 1	IC50	=	7.9	nM	8.1	Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide subst...	32798651
Rho-associated protein kinase 1	IC50	=	9.61	nM	8.02	In Vitro Assay: The effectiveness of compounds of the present invention as ROCK ...	-

PubMed	DOI	Target Context	# Activities
32798651	10.1016/j.bmcl.2020.127495	ADMET	5
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