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Compound Detail

CHEMBL507729

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CC(C)(C)c1cc(-c2cc(=O)c3ccc(OCC(=O)O)cc3o2)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL507729
Phase Preclinical
Structure Type MOL
InChI Key DHKITISTGQZOLJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
5.22
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28O6
MW 424.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.25

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 5.91 500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antioxidant activity assessed as inhibition of endothelial cell-induced human LD... 8691205
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 Antioxidant activity assessed as inhibition of copper-induced human LDL oxidatio... 8691205

Literature References

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

Data from ChEMBL 36 via Core Engine