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Compound Detail

CHEMBL2392179

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COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2392179
Phase Preclinical
Structure Type MOL
InChI Key OHKLHXMRSPNFAH-UHFFFAOYSA-N
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
4.17
ALogP
5
HBA
2
HBD
105.8
PSA (Ų)
0.62
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 C18H11BrClNO6
MW 452.64
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.81

Activity Summary

EC50 5 meas. best 7.96
IC50 1 meas. best 4.66
Ki 1 meas. best 8.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 Ki 8.95 8.95 1.1 1
G-protein coupled receptor 35
CHEMBL1293267
 EC50 7.96 7.925 11.1 4
G protein-coupled receptor GPR35
CHEMBL2390812
 EC50 5.38 5.38 4170.0 1
G-protein coupled receptor 55
CHEMBL1075322
 IC50 4.66 4.66 21700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 Ki = 1.12 nM 8.95 Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells... 23888932
G-protein coupled receptor 35 EC50 = 11.1 nM 7.96 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 11.1 nM 7.96 Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35... 23888932
G-protein coupled receptor 35 EC50 = 11.22 nM 7.95 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 14.7 nM 7.83 Agonist activity at human GPR35b expressed in CHO cells assessed as induction of... 23713606
G protein-coupled receptor GPR35 EC50 = 4170.0 nM 5.38 Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of be... 23713606
G-protein coupled receptor 55 IC50 = 21700.0 nM 4.66 Antagonist activity at human GPR55 expressed in CHO cells assessed as inhibition... 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
23713606 10.1021/jm400587g Unchecked 1

Data from ChEMBL 36 via Core Engine