Compound Detail

CHEMBL4077503

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O=C(O)c1cc2cc(Br)c(O)cc2oc1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4077503
Phase	Preclinical
Structure Type	MOL
InChI Key	LZARJDZEFFIBBM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.1

MW (Da)

1.96

ALogP

HBA

HBD

87.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.89

EC50 2 meas. best 5.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 35 CHEMBL1293267	IC50	6.89	5.91	130.0	3
G-protein coupled receptor 35 CHEMBL1293267	EC50	5.36	5.36	4340.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 35	IC50	=	130.0	nM	6.89	Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as re...	33630609
G-protein coupled receptor 35	IC50	=	3760.0	nM	5.42	Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell des...	27976894
G-protein coupled receptor 35	IC50	=	3760.0	nM	5.42	Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as de...	33630609
G-protein coupled receptor 35	EC50	=	4340.0	nM	5.36	Agonist activity at GPR35 in human HT-29 cells by DMR assay	27976894
G-protein coupled receptor 35	EC50	=	4340.0	nM	5.36	Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dy...	33630609

PubMed	DOI	Target Context	# Activities
27976894	10.1021/acs.jmedchem.6b01431	G-protein coupled receptor 35	3
33630609	10.1021/acs.jmedchem.0c01624	G-protein coupled receptor 35	3

Data from ChEMBL 36 via Core Engine