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Compound Detail

CHEMBL2392157

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COc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2392157
Phase Preclinical
Structure Type MOL
InChI Key OVNIVCKVZJXFDK-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

339.3
MW (Da)
2.75
ALogP
5
HBA
2
HBD
105.8
PSA (Ų)
0.76
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 C18H13NO6
MW 339.30
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.54

Activity Summary

EC50 6 meas. best 6.46
Ki 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 Ki 6.66 6.66 221.0 1
G-protein coupled receptor 35
CHEMBL1293267
 EC50 6.46 6.4275 346.0 4
G protein-coupled receptor GPR35
CHEMBL2390812
 EC50 5.67 5.67 2160.0 1
G-protein coupled receptor 35
CHEMBL2390813
 EC50 5.3 5.3 5030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 Ki = 221.0 nM 6.66 Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells... 23888932
G-protein coupled receptor 35 EC50 = 346.74 nM 6.46 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 346.0 nM 6.46 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 346.0 nM 6.46 Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35... 23888932
G-protein coupled receptor 35 EC50 = 472.0 nM 6.33 Agonist activity at human GPR35b expressed in CHO cells assessed as induction of... 23713606
G protein-coupled receptor GPR35 EC50 = 2160.0 nM 5.67 Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of be... 23713606
G-protein coupled receptor 35 EC50 = 5030.0 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 7
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