Compound Detail

CHEMBL2392147

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COC(=O)CC(=O)Nc1cccc2c(=O)cc(C(=O)O)oc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2392147
Phase	Preclinical
Structure Type	MOL
InChI Key	LAYJYCGUQOCKGQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

305.2

MW (Da)

0.99

ALogP

HBA

HBD

122.9

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.18

Ki 1 meas. best 4.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G protein-coupled receptor GPR35 CHEMBL2390812	EC50	5.18	5.18	6650.0	1
G-protein coupled receptor 35 CHEMBL1293267	Ki	4.73	4.73	18600.0	1
G-protein coupled receptor 35 CHEMBL1293267	EC50	4.7	4.7	20200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G protein-coupled receptor GPR35	EC50	=	6650.0	nM	5.18	Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of be...	23713606
G-protein coupled receptor 35	Ki	=	18600.0	nM	4.73	Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells...	23888932
G-protein coupled receptor 35	EC50	=	20200.0	nM	4.7	Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ...	23713606

PubMed	DOI	Target Context	# Activities
23713606	10.1021/jm400587g	G-protein coupled receptor 35	3
23713606	10.1021/jm400587g	G protein-coupled receptor GPR35	2
23713606	10.1021/jm400587g	G-protein coupled receptor 55	2
23888932	10.1021/jm4009373	G-protein coupled receptor 35	1

Data from ChEMBL 36 via Core Engine