Compound Detail

CHEMBL583110

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CCN(C(=O)c1c(-c2ccccc2Cl)noc1C)c1cccc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL583110
Phase	Preclinical
Structure Type	MOL
InChI Key	LLQHFXFLMIEWFS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.3

MW (Da)

5.62

ALogP

HBA

HBD

46.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled bile acid receptor 1 CHEMBL5409	EC50	5.3	5.3	5011.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled bile acid receptor 1	EC50	=	5011.87	nM	5.3	Agonist activity at TGR5 expressed in human U2-OS cells assessed as increase in ...	19902954
G-protein coupled bile acid receptor 1	EC50	=	5011.87	nM	5.3	Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed ...	20097073

PubMed	DOI	Target Context	# Activities
19902954	10.1021/jm901434t	G-protein coupled bile acid receptor 1	2
20097073	10.1016/j.bmcl.2010.01.003	G-protein coupled bile acid receptor 1	2
19902954	10.1021/jm901434t	U2OS	1
19902954	10.1021/jm901434t	No relevant target	1
19902954	10.1021/jm901434t	ADMET	1
19902954	10.1021/jm901434t	MDCK	1
20097073	10.1016/j.bmcl.2010.01.003	U2OS	1
20097073	10.1016/j.bmcl.2010.01.003	No relevant target	1
20097073	10.1016/j.bmcl.2010.01.003	ADMET	1
20097073	10.1016/j.bmcl.2010.01.003	MDCK	1

Data from ChEMBL 36 via Core Engine