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Compound Detail

CHEMBL2089225

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O=C(O)c1[nH]c2cc(O)c(O)cc2c1-c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2089225
Phase Preclinical
Structure Type MOL
InChI Key GPQXWAUBDAJQPK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

337.2
MW (Da)
3.96
ALogP
3
HBA
4
HBD
93.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10F3NO4
MW 337.25
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.14

Activity Summary

EC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 EC50 4.89 4.89 12900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 EC50 = 12900.0 nM 4.89 Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic... 24900508

Literature References

PubMed DOI Target Context # Activities
24900508 10.1021/ml300076u G-protein coupled receptor 35 2

Data from ChEMBL 36 via Core Engine