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Compound Detail

CHEMBL8959

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COc1ccc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8959
Phase Preclinical
Structure Type MOL
InChI Key KEMYDSIZEFZYSK-CMDGGOBGSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

338.5
MW (Da)
6.17
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.68
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30O2
MW 338.49
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.13

Literature References

PubMed DOI Target Context # Activities
2113949 10.1021/jm00169a010 Cyclooxygenase 3
2113949 10.1021/jm00169a010 Polyunsaturated fatty acid 5-lipoxygenase 2
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