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Compound Detail

CHEMBL2392172

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O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2392172
Phase Preclinical
Structure Type MOL
InChI Key YEAMBSPSKUHTDZ-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

457.1
MW (Da)
4.81
ALogP
4
HBA
2
HBD
96.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H8BrCl2NO5
MW 457.06
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.88

Activity Summary

EC50 5 meas. best 7.81
Ki 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 Ki 8.66 8.66 2.2 1
G-protein coupled receptor 35
CHEMBL1293267
 EC50 7.81 7.6975 15.4 4
G protein-coupled receptor GPR35
CHEMBL2390812
 EC50 5.49 5.49 3250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 Ki = 2.18 nM 8.66 Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells... 23888932
G-protein coupled receptor 35 EC50 = 15.49 nM 7.81 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 15.4 nM 7.81 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 25.1 nM 7.6 Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35... 23888932
G-protein coupled receptor 35 EC50 = 27.2 nM 7.57 Agonist activity at human GPR35b expressed in CHO cells assessed as induction of... 23713606
G protein-coupled receptor GPR35 EC50 = 3250.0 nM 5.49 Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of be... 23713606

Literature References

PubMed DOI Target Context # Activities
23713606 10.1021/jm400587g G-protein coupled receptor 35 6
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 2

Data from ChEMBL 36 via Core Engine