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Compound Detail

CHEMBL488416

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CCCCCCOc1ccc2c(=O)cc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488416
Phase Preclinical
Structure Type MOL
InChI Key GMQPLHKAKMFEDA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
7.72
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H38O4
MW 450.62
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.35

Activity Summary

IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.3 4.8 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 5000.0 nM 5.3 Antioxidant activity assessed as inhibition of copper-induced human LDL oxidatio... 8691205
NON-PROTEIN TARGET IC50 = 50000.0 nM 4.3 Antioxidant activity assessed as inhibition of endothelial cell-induced human LD... 8691205

Literature References

PubMed DOI Target Context # Activities
8691205 10.1021/np50126a006 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine