Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2392151

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2392151
Phase Preclinical
Structure Type MOL
InChI Key DQPJQHLZZHUOLW-UHFFFAOYSA-N
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

359.3
MW (Da)
3.90
ALogP
4
HBA
2
HBD
96.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H13NO5
MW 359.34
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

EC50 3 meas. best 5.52
IC50 1 meas. best 4.54
Ki 1 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 Ki 6.15 6.15 714.0 1
G-protein coupled receptor 35
CHEMBL2390813
 EC50 5.52 5.52 2990.0 1
G-protein coupled receptor 35
CHEMBL1293267
 EC50 5.33 5.33 4670.0 2
G-protein coupled receptor 55
CHEMBL1075322
 IC50 4.54 4.54 29100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 Ki = 714.0 nM 6.15 Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells... 23888932
G-protein coupled receptor 35 EC50 = 2990.0 nM 5.52 Agonist activity at mouse GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 4670.0 nM 5.33 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 4670.0 nM 5.33 Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35... 23888932
G-protein coupled receptor 55 IC50 = 29100.0 nM 4.54 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 4
23713606 10.1021/jm400587g G-protein coupled receptor 55 2
23888932 10.1021/jm4009373 G-protein coupled receptor 35 2
23713606 10.1021/jm400587g G protein-coupled receptor GPR35 1

Data from ChEMBL 36 via Core Engine