Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2392176

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccccc1C(=O)Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2392176
Phase Preclinical
Structure Type MOL
InChI Key NFUILGBRJQDWLM-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.2
MW (Da)
3.51
ALogP
5
HBA
2
HBD
105.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12BrNO6
MW 418.20
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.60

Activity Summary

EC50 4 meas. best 5.96
Ki 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 Ki 6.48 6.48 331.0 1
G protein-coupled receptor GPR35
CHEMBL2390812
 EC50 5.96 5.96 1100.0 1
G-protein coupled receptor 35
CHEMBL1293267
 EC50 5.78 5.78 1659.6 2
G-protein coupled receptor 35
CHEMBL2390813
 EC50 5.3 5.3 4950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 Ki = 331.0 nM 6.48 Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells... 23888932
G protein-coupled receptor GPR35 EC50 = 1100.0 nM 5.96 Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of be... 23713606
G-protein coupled receptor 35 EC50 = 1659.59 nM 5.78 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 1660.0 nM 5.78 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 4950.0 nM 5.3 Agonist activity at mouse GPR35 expressed in CHO cells assessed as induction of ... 23713606

Literature References

PubMed DOI Target Context # Activities
23713606 10.1021/jm400587g G-protein coupled receptor 35 5
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 1

Data from ChEMBL 36 via Core Engine