Compound Detail

CHEMBL575966

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Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL575966
Phase	Preclinical
Structure Type	MOL
InChI Key	IGRCWJPBLWGNPX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.2

MW (Da)

5.23

ALogP

HBA

HBD

46.3

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 7.5

IC50 5 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled bile acid receptor 1 CHEMBL5409	EC50	7.5	7.2667	31.6	3
Unchecked CHEMBL612545	EC50	7.2	7.2	63.1	1
Monocyte CHEMBL614076	IC50	6.8	6.8	158.5	1
Cytochrome P450 2C19 CHEMBL3622	IC50	6.5	6.5	316.2	2
Cytochrome P450 3A4 CHEMBL340	IC50	5.9	5.9	1258.9	2
G-protein coupled bile acid receptor 1 CHEMBL1075223	EC50	5.7	5.7	1995.3	1
Melanophore CHEMBL614313	EC50	4.7	4.7	19952.6	1

Parameter	Value	Units	Species
CL	85.0	mL.min-1.kg-1	Rattus norvegicus
CL	48.0	mL.min-1.kg-1	Rattus norvegicus
CL	90.0	mL.min-1.kg-1	Canis lupus familiaris
CL	46.0	mL.min-1.kg-1	Rattus norvegicus
F	1.0	%	Rattus norvegicus
T1/2	6.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled bile acid receptor 1	EC50	=	31.62	nM	7.5	Agonist activity at human TGR5 expressed in melanophores assessed as melanosome ...	19902954
G-protein coupled bile acid receptor 1	EC50	=	31.62	nM	7.5	Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed ...	20097073
Unchecked	EC50	=	63.1	nM	7.2	Agonist activity at canine TGR5 expressed in melanophores assessed as melanosome...	19902954
G-protein coupled bile acid receptor 1	EC50	=	158.49	nM	6.8	Agonist activity at TGR5 expressed in human U2-OS cells assessed as increase in ...	19902954
Monocyte	IC50	=	158.49	nM	6.8	Inhibition of LPS-stimulated TNFalpha secretion in human primary monocytes	19902954
Cytochrome P450 2C19	IC50	=	316.23	nM	6.5	Inhibition of CYP2C19	19902954
Cytochrome P450 2C19	IC50	=	316.23	nM	6.5	Inhibition of CYP2C19	20097073
Cytochrome P450 3A4	IC50	=	1258.93	nM	5.9	Inhibition of CYP3A4	19902954
Cytochrome P450 3A4	IC50	=	1258.93	nM	5.9	Inhibition of CYP3A4	20097073
G-protein coupled bile acid receptor 1	EC50	=	1995.26	nM	5.7	Agonist activity at rat TGR5 expressed in melanophores assessed as melanosome di...	19902954
Melanophore	EC50	=	19952.62	nM	4.7	Induction of melanosome dispersion in melanophores	19902954

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724801	Fibroblast	304
-	10.6019/CHEMBL5058577	Fibroblast	304
-	10.6019/CHEMBL5303300	U2OS	304
-	10.6019/CHEMBL5058577	HEK-293T	304
-	10.6019/CHEMBL5724801	U2OS	304
-	10.6019/CHEMBL5303300	Fibroblast	304
-	10.6019/CHEMBL5724801	HEK-293T	304
-	10.6019/CHEMBL5058577	U2OS	304
-	10.6019/CHEMBL5303300	HEK-293T	304
19902954	10.1021/jm901434t	Rattus norvegicus	4
-	10.6019/CHEMBL5058564	U2OS	4
19902954	10.1021/jm901434t	G-protein coupled bile acid receptor 1	3
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	2
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	2
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	2
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	2
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	2
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	2
19902954	10.1021/jm901434t	ADMET	2

Data from ChEMBL 36 via Core Engine