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Compound Detail

CHEMBL508458

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CN(C)CCOc1ccc2c(=O)cc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL508458
Phase Preclinical
Structure Type MOL
InChI Key JUNKWHWNYQNRQC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
5.70
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35NO4
MW 437.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.10

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 700.0 nM 6.16 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 1

Data from ChEMBL 36 via Core Engine