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Compound Detail

CHEMBL1202007

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Cc1c(C)c2c(c(C)c1O)CCC(C)(CNCCCc1ccccc1)O2.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1202007
Phase Preclinical
Structure Type MOL
InChI Key AFHAHQREZJCNNX-UHFFFAOYSA-N
Parent Compound CHEMBL139454
Active Moiety CHEMBL139454
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
4.62
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33NO6
MW 443.54
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.96

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1000.0 nM 6.0 Tested in vitro for the inhibition of iron-dependent lipid peroxidation against ... 1447746

Literature References

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

Data from ChEMBL 36 via Core Engine