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Compound Detail

CHEMBL2392167

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

Basic Information

ChEMBL ID CHEMBL2392167
Phase Preclinical
Structure Type MOL
InChI Key YMINVJCQMHQVBJ-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

373.8
MW (Da)
3.41
ALogP
5
HBA
2
HBD
105.8
PSA (Ų)
0.73
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 C18H12ClNO6
MW 373.75
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.65

Activity Summary

EC50 5 meas. best 7.78
Ki 1 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 Ki 8.26 8.26 5.5 1
G-protein coupled receptor 35
CHEMBL1293267
 EC50 7.78 7.7175 16.8 4
G protein-coupled receptor GPR35
CHEMBL2390812
 EC50 5.74 5.74 1830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 Ki = 5.5 nM 8.26 Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells... 23888932
G-protein coupled receptor 35 EC50 = 16.8 nM 7.78 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 16.8 nM 7.78 Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35... 23888932
G-protein coupled receptor 35 EC50 = 16.98 nM 7.77 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 28.6 nM 7.54 Agonist activity at human GPR35b expressed in CHO cells assessed as induction of... 23713606
G protein-coupled receptor GPR35 EC50 = 1830.0 nM 5.74 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