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Compound Detail

CHEMBL1939651

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CC#CC(CC(=O)O)c1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1939651
Phase Preclinical
Structure Type MOL
InChI Key SVSDEDUBFFMJKW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
5.51
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22O3
MW 370.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.03

Activity Summary

EC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 5.92 5.515 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 1200.0 nM 5.92 Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux ... 22217876
Free fatty acid receptor 1 EC50 = 7700.0 nM 5.11 Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bi... 24900539

Literature References

PubMed DOI Target Context # Activities
22217876 10.1016/j.bmcl.2011.10.118 Free fatty acid receptor 1 2
24900539 10.1021/ml300133f Free fatty acid receptor 1 2

Data from ChEMBL 36 via Core Engine