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Compound Detail

CHEMBL5429960

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COc1ccc(F)c(-c2cccc(COc3ccc([S+]([O-])CC(=O)O)cc3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5429960
Phase Preclinical
Structure Type MOL
InChI Key ZJSHCRLSBKPPKL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
4.27
ALogP
4
HBA
1
HBD
78.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19FO5S
MW 414.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.47

Activity Summary

EC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 6.2 6.2 627.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 627.0 nM 6.2 Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based ... 36933395

Literature References

PubMed DOI Target Context # Activities
36933395 10.1016/j.ejmech.2023.115267 Free fatty acid receptor 1 2

Data from ChEMBL 36 via Core Engine