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Compound Detail

CHEMBL3558475

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O=C(O)c1cc(=O)c2c(CCC(O)CCc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3558475
Phase Preclinical
Structure Type MOL
InChI Key ZBNMDLBBOZONBY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
3.22
ALogP
7
HBA
3
HBD
155.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20O9
MW 464.43
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness 0.58

Activity Summary

EC50 2 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 EC50 7.28 6.22 52.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 EC50 = 52.0 nM 7.28 Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dy... 33630609
G-protein coupled receptor 35 EC50 = 7000.0 nM 5.16 Agonist activity at human GPR35 receptor expressed in HEK293T cells co-expressin... 33630609

Literature References

PubMed DOI Target Context # Activities
33630609 10.1021/acs.jmedchem.0c01624 G-protein coupled receptor 35 2

Data from ChEMBL 36 via Core Engine