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Compound Detail

CHEMBL2151287

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CC#CC(CC(=O)O)c1ccc(OCc2ccc(-c3cccc(OC)c3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2151287
Phase Preclinical
Structure Type MOL
InChI Key GPGWSJNBTROZBS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
5.52
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24O4
MW 400.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.11

Activity Summary

EC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 2300.0 nM 5.64 Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bi... 24900539

Literature References

PubMed DOI Target Context # Activities
24900539 10.1021/ml300133f Free fatty acid receptor 1 2

Data from ChEMBL 36 via Core Engine