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Compound Detail

CHEMBL2163925

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Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2163925
Phase Preclinical
Structure Type MOL
InChI Key SEICWMFNFOZAKZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

495.6
MW (Da)
5.41
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33NO5S
MW 495.64
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.54

Activity Summary

EC50 1 meas. best 7.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 7.83 7.83 14.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 14.79 nM 7.83 Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells asses... 22724451

Literature References

PubMed DOI Target Context # Activities
22724451 10.1021/jm3002026 Free fatty acid receptor 4 2
22724451 10.1021/jm3002026 Free fatty acid receptor 1 2
22724451 10.1021/jm3002026 No relevant target 1

Data from ChEMBL 36 via Core Engine