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Compound Detail

CHEMBL1914588

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Cc1c(C(=O)O)sc2c(Br)csc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1914588
Phase Preclinical
Structure Type MOL
InChI Key QQAXFGQFKBDJMX-UHFFFAOYSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

277.2
MW (Da)
3.73
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H5BrO2S2
MW 277.16
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -1.05

Activity Summary

EC50 6 meas. best 7.21
IC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 EC50 7.21 6.04 61.0 6
G-protein coupled receptor 35
CHEMBL1293267
 IC50 6.96 6.96 110.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 EC50 = 61.0 nM 7.21 Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution as... 22572579
G-protein coupled receptor 35 EC50 = 64.0 nM 7.19 Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redist... 21950657
G-protein coupled receptor 35 EC50 = 64.0 nM 7.19 Agonist activity at GPR35 receptor in human HT-29 cells after 10 mins by dynamic... 24900447
G-protein coupled receptor 35 IC50 = 110.0 nM 6.96 Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 ... 21950657
G-protein coupled receptor 35 IC50 = 110.0 nM 6.96 Desensitization of GPR35 receptor in human HT-29 cells assessed as inhibition of... 24900447
G-protein coupled receptor 35 EC50 = 8300.0 nM 5.08 Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4... 22572579
G-protein coupled receptor 35 EC50 = 15000.0 nM 4.82 Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and GPR3... 21950657
G-protein coupled receptor 35 EC50 = 17600.0 nM 4.75 Agonist activity at GPR35 receptor in human U2OS cells coexpressing Gal4-VP16-TE... 24900447

Literature References

PubMed DOI Target Context # Activities
21950657 10.1021/jm200999f G-protein coupled receptor 35 8
22572579 10.1016/j.bmcl.2012.04.057 G-protein coupled receptor 35 7
24900447 10.1021/ml2003058 G-protein coupled receptor 35 5
21950657 10.1021/jm200999f HT-29 1

Data from ChEMBL 36 via Core Engine