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Compound Detail

CHEMBL8813

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CC(C)(C)c1cc(/C=C/c2ccc(F)cc2)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8813
Phase Preclinical
Structure Type MOL
InChI Key AUOKEZXZYUROIC-BQYQJAHWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

326.5
MW (Da)
6.30
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.64
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27FO
MW 326.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.17

Activity Summary

IC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase
CHEMBL2094253
 IC50 6.21 6.21 610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase IC50 = 610.0 nM 6.21 Inhibition of human platelet Prostaglandin G/H synthase 2113949

Literature References

PubMed DOI Target Context # Activities
2113949 10.1021/jm00169a010 Polyunsaturated fatty acid 5-lipoxygenase 3
2113949 10.1021/jm00169a010 Cyclooxygenase 3
2491889 10.1021/jm00121a021 Polyunsaturated fatty acid 5-lipoxygenase 2
2491889 10.1021/jm00121a021 Cyclooxygenase 2
2491889 10.1021/jm00121a021 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine