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Compound Detail

CHEMBL3353261

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Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353261
Phase Preclinical
Structure Type MOL
InChI Key PKABHDCTGUFRDD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
4.83
ALogP
6
HBA
1
HBD
99.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30O7S
MW 498.60
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.52

Activity Summary

EC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 6.92 6.92 121.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 121.1 nM 6.92 Agonist activity at human FFA1 expressed in CHO cells assessed as increase in in... 25481394

Literature References

PubMed DOI Target Context # Activities
25481394 10.1016/j.bmc.2014.11.016 Free fatty acid receptor 1 2
25481394 10.1016/j.bmc.2014.11.016 Mus musculus 1

Data from ChEMBL 36 via Core Engine