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Compound Detail

CHEMBL2392174

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

Basic Information

ChEMBL ID CHEMBL2392174
Phase Preclinical
Structure Type MOL
InChI Key TZKQFDIFVZAYER-UHFFFAOYSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

418.2
MW (Da)
3.51
ALogP
5
HBA
2
HBD
105.8
PSA (Ų)
0.67
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 C18H12BrNO6
MW 418.20
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.50

Activity Summary

EC50 7 meas. best 7.92
IC50 1 meas. best 4.66
Ki 1 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 Ki 8.29 8.29 5.2 1
G-protein coupled receptor 35
CHEMBL1293267
 EC50 7.92 7.868 12.0 5
G protein-coupled receptor GPR35
CHEMBL2390812
 EC50 5.85 5.85 1400.0 1
Unchecked
CHEMBL612545
 EC50 5.85 5.85 1400.0 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 = 5.18 nM 8.29 Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells... 23888932
G-protein coupled receptor 35 EC50 = 12.02 nM 7.92 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 12.1 nM 7.92 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 12.1 nM 7.92 Agonist activity at human GPR35 expressed in CHO-K1 cells after 90 mins by beta-... 27976894
G-protein coupled receptor 35 EC50 = 12.0 nM 7.92 Agonist activity at human GPR35 by beta-arrestin recruitment assay 37976806
G-protein coupled receptor 35 EC50 = 22.1 nM 7.66 Agonist activity at human GPR35b expressed in CHO cells assessed as induction of... 23713606
G protein-coupled receptor GPR35 EC50 = 1400.0 nM 5.85 Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of be... 23713606
Unchecked EC50 = 1400.0 nM 5.85 Agonist activity at rat GPR35 by beta-arrestin recruitment assay 37976806
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 No relevant target 3
23713606 10.1021/jm400587g Unchecked 3
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
27976894 10.1021/acs.jmedchem.6b01431 G-protein coupled receptor 35 1
37976806 10.1016/j.bmc.2023.117511 G-protein coupled receptor 35 1
37976806 10.1016/j.bmc.2023.117511 Unchecked 1

Data from ChEMBL 36 via Core Engine