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Compound Detail

CHEMBL163161

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COc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL163161
Phase Preclinical
Structure Type MOL
InChI Key UTZBDGKJQRNTTJ-MFOYZWKCSA-N
0
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.64
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17FO3
MW 324.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.42

Activity Summary

IC50 4 meas.

Literature References

PubMed DOI Target Context # Activities
11844707 10.1016/s0960-894x(01)00839-3 MDCK 2
11844707 10.1016/s0960-894x(01)00839-3 NIH3T3 1
11844707 10.1016/s0960-894x(01)00839-3 REF 1
11844707 10.1016/s0960-894x(01)00839-3 SW480 1
11844707 10.1016/s0960-894x(01)00839-3 Cyclooxygenase 1
11844707 10.1016/s0960-894x(01)00839-3 Unchecked 1
23434637 10.1016/j.ejmech.2013.01.012 Retinoic acid receptor RXR-alpha 1

Data from ChEMBL 36 via Core Engine