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Compound Detail

CHEMBL138403

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Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N1CCN(c3ncccn3)CC1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138403
Phase Preclinical
Structure Type MOL
InChI Key RFSZOSPQZBVIAW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
2.54
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O3
MW 396.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.20

Activity Summary

IC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 23000.0 nM 4.64 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