Compound Detail

CHEMBL4081238

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(O)c1cc2cc(Br)c(O)c(Br)c2oc1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4081238
Phase	Preclinical
Structure Type	MOL
InChI Key	YXOLQFZJHGWHLM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.9

MW (Da)

2.72

ALogP

HBA

HBD

87.7

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.82

IC50 1 meas. best 7.25

Ki 1 meas. best 6.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 35 CHEMBL1293267	IC50	7.25	7.25	56.0	1
G-protein coupled receptor 35 CHEMBL1293267	EC50	6.82	6.36	150.0	3
G-protein coupled receptor 35 CHEMBL1293267	Ki	6.45	6.45	352.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 35	IC50	=	56.0	nM	7.25	Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell des...	27976894
G-protein coupled receptor 35	EC50	=	150.0	nM	6.82	Agonist activity at GPR35 in human HT-29 cells by DMR assay	27976894
G-protein coupled receptor 35	EC50	=	149.97	nM	6.82	Agonist activity at GPR35 in human HT-29 cells by DMR assay	27976894
G-protein coupled receptor 35	Ki	=	352.0	nM	6.45	Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells...	37077394
G-protein coupled receptor 35	EC50	=	3630.0	nM	5.44	Agonist activity at TEV protease cleavage site linked GAL4-VP16-fused GPR35 in h...	27976894

PubMed	DOI	Target Context	# Activities
27976894	10.1021/acs.jmedchem.6b01431	G-protein coupled receptor 35	6
37077394	10.1021/acsmedchemlett.2c00461	G-protein coupled receptor 35	1

Data from ChEMBL 36 via Core Engine