Compound Detail

CHEMBL2392168

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O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2392168
Phase	Preclinical
Structure Type	MOL
InChI Key	ZZDAUAMGTZSVHO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.2

MW (Da)

3.51

ALogP

HBA

HBD

96.6

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.52

Ki 1 meas. best 7.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 35 CHEMBL1293267	Ki	7.09	7.09	81.6	1
G-protein coupled receptor 35 CHEMBL1293267	EC50	6.52	6.52	303.0	2
G protein-coupled receptor GPR35 CHEMBL2390812	EC50	5.56	5.56	2750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 35	Ki	=	81.6	nM	7.09	Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells...	23888932
G-protein coupled receptor 35	EC50	=	303.0	nM	6.52	Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ...	23713606
G-protein coupled receptor 35	EC50	=	303.0	nM	6.52	Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35...	23888932
G protein-coupled receptor GPR35	EC50	=	2750.0	nM	5.56	Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of be...	23713606

PubMed	DOI	Target Context	# Activities
23713606	10.1021/jm400587g	G-protein coupled receptor 35	3
23713606	10.1021/jm400587g	G-protein coupled receptor 55	2
23713606	10.1021/jm400587g	G protein-coupled receptor GPR35	2
23888932	10.1021/jm4009373	G-protein coupled receptor 35	2

Data from ChEMBL 36 via Core Engine