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Compound Detail

CHEMBL2392162

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COc1ccc(C(=O)Nc2cc(F)cc3c(=O)cc(C(=O)O)oc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2392162
Phase Preclinical
Structure Type MOL
InChI Key AUJZEJXAHZISEO-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

357.3
MW (Da)
2.89
ALogP
5
HBA
2
HBD
105.8
PSA (Ų)
0.74
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 C18H12FNO6
MW 357.29
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.73

Activity Summary

EC50 4 meas. best 6.95
Ki 1 meas. best 7.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 Ki 7.59 7.59 25.4 1
G-protein coupled receptor 35
CHEMBL1293267
 EC50 6.95 6.9133 112.0 3
G protein-coupled receptor GPR35
CHEMBL2390812
 EC50 5.75 5.75 1760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 Ki = 25.4 nM 7.59 Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells... 23888932
G-protein coupled receptor 35 EC50 = 112.0 nM 6.95 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 112.0 nM 6.95 Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35... 23888932
G-protein coupled receptor 35 EC50 = 143.0 nM 6.84 Agonist activity at human GPR35b expressed in CHO cells assessed as induction of... 23713606
G protein-coupled receptor GPR35 EC50 = 1760.0 nM 5.75 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 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 2

Data from ChEMBL 36 via Core Engine