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Compound Detail

CHEMBL138578

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COc1ccccc1N1CCN(C(=O)C2(C)CCc3c(C)c(O)c(C)c(C)c3O2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138578
Phase Preclinical
Structure Type MOL
InChI Key BHWLDQFKDWTXIJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
3.76
ALogP
5
HBA
1
HBD
62.2
PSA (Ų)
0.81
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 C25H32N2O4
MW 424.54
Aromatic Rings 2
Heavy Atoms 31

Activity Summary

IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 15000.0 nM 4.82 Tested in vitro for the inhibition of iron-dependent lipid peroxidation against ... 1447746

Literature References

PubMed DOI Target Context # Activities
1447746 10.1021/jm00101a025 Mus musculus 2
1447746 10.1021/jm00101a025 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine