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Compound Detail

CHEMBL2392177

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COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2392177
Phase Preclinical
Structure Type MOL
InChI Key YXPZMXSVNGLVQP-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

448.2
MW (Da)
3.52
ALogP
6
HBA
2
HBD
115.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14BrNO7
MW 448.23
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.44

Activity Summary

EC50 5 meas. best 6.37
Ki 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 Ki 6.64 6.64 228.0 1
G-protein coupled receptor 35
CHEMBL1293267
 EC50 6.37 6.3133 425.0 3
G protein-coupled receptor GPR35
CHEMBL2390812
 EC50 5.89 5.89 1300.0 1
G-protein coupled receptor 35
CHEMBL2390813
 EC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 Ki = 228.0 nM 6.64 Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells... 23888932
G-protein coupled receptor 35 EC50 = 426.58 nM 6.37 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 425.0 nM 6.37 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 628.0 nM 6.2 Agonist activity at human GPR35b expressed in CHO cells assessed as induction of... 23713606
G protein-coupled receptor GPR35 EC50 = 1300.0 nM 5.89 Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of be... 23713606
G-protein coupled receptor 35 EC50 = 6400.0 nM 5.19 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 1

Data from ChEMBL 36 via Core Engine