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Compound Detail

CHEMBL55293

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Cc1cc(/C=C/c2ccc(C(C)C)cc2)cc(C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55293
Phase Preclinical
Structure Type MOL
InChI Key KFVHPBWFBKUXSS-AATRIKPKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

266.4
MW (Da)
5.30
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.75
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 C19H22O
MW 266.38
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.12

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase
CHEMBL2094253
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase IC50 = 1400.0 nM 5.85 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 1

Data from ChEMBL 36 via Core Engine