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Compound Detail

CHEMBL3927879

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O=C(O)CCc1cc2cc(-c3cc(C(=O)C4CC4)ccc3F)ccc2o1

Basic Information

ChEMBL ID CHEMBL3927879
Phase Preclinical
Structure Type MOL
InChI Key ZBFAQUJBQJNPBX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
4.85
ALogP
3
HBA
1
HBD
67.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17FO4
MW 352.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.31

Activity Summary

EC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 4
CHEMBL2052036
EC50 7.66 7.66 22.0 1
Free fatty acid receptor 4
CHEMBL5339
EC50 7.01 7.01 97.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
27815121 10.1016/j.bmcl.2016.10.054 Free fatty acid receptor 4 4
27815121 10.1016/j.bmcl.2016.10.054 Free fatty acid receptor 1 1

Data from ChEMBL 36 via Core Engine