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Compound Detail

CHEMBL205090

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O=C(O)CCCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205090
Phase Preclinical
Structure Type MOL
InChI Key VZBUFASLTRVWLA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
5.50
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23NO3
MW 361.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.59

Activity Summary

EC50 2 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 5.95 5.725 1122.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 1122.02 nM 5.95 Agonist potency at human GPR40 expressed in CHO cells 16439116
Free fatty acid receptor 1 EC50 = 3162.28 nM 5.5 Agonist activity at GPR40 receptor 17240142

Literature References

PubMed DOI Target Context # Activities
16439116 10.1016/j.bmcl.2006.01.007 Free fatty acid receptor 1 2
17240142 10.1016/j.bmcl.2006.12.084 Free fatty acid receptor 1 2

Data from ChEMBL 36 via Core Engine