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Compound Detail

CHEMBL90286

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

Basic Information

ChEMBL ID CHEMBL90286
Phase Preclinical
Structure Type MOL
InChI Key NQGOGAQCIYENLX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
5.47
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.60
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O4
MW 366.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.70

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 5.85 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Antioxidant activity assessed as inhibition of copper-induced human LDL oxidatio... 8691205
NON-PROTEIN TARGET IC50 = 2000.0 nM 5.7 Antioxidant activity assessed as inhibition of endothelial cell-induced human LD... 8691205

Literature References

PubMed DOI Target Context # Activities
11140725 10.1016/s0960-894x(00)00589-8 Rattus norvegicus 3
8691205 10.1021/np50126a006 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine