Compound Detail

CHEMBL4114533

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COc1cccc([C@@H](C)NC(=O)c2ccc(-c3cn[nH]c3)c(C(F)(F)F)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4114533
Phase	Preclinical
Structure Type	MOL
InChI Key	DUUFTCDTPYSKCS-GFCCVEGCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.4

MW (Da)

4.60

ALogP

HBA

HBD

67.0

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.87	8.86	1.4	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	8.15	8.15	7.1	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	1.36	nM	8.87	In Vitro Assay: The effectiveness of compounds of the present invention as ROCK ...	-
Rho-associated protein kinase 2	IC50	=	1.4	nM	8.85	Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide subst...	32798651
Rho-associated protein kinase 1	IC50	=	7.09	nM	8.15	In Vitro Assay: The effectiveness of compounds of the present invention as ROCK ...	-
Rho-associated protein kinase 1	IC50	=	7.1	nM	8.15	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