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Compound Detail

CHEMBL380986

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COc1ccc(/C=C/C(C)=O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380986
Phase Preclinical
Structure Type MOL
InChI Key WBNXNIPUDZZFBV-ONEGZZNKSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

192.2
MW (Da)
2.00
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12O3
MW 192.21
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.85

Activity Summary

IC50 2 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 4.45 4.45 35481.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 35481.34 nM 4.45 Inhibitory concentration against peroxidation of rabbits red blood cell (RBC) me... 15911266

Literature References

PubMed DOI Target Context # Activities
15911266 10.1016/j.bmcl.2005.03.087 Oryctolagus cuniculus 2
17067159 10.1021/np060252z KB 2
17067159 10.1021/np060252z A549 1

Data from ChEMBL 36 via Core Engine