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Compound Detail

CHEMBL141752

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

Basic Information

ChEMBL ID CHEMBL141752
Phase Preclinical
Structure Type MOL
InChI Key SFIIZOBFOCEAII-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
2.08
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H28N2O3
MW 320.43
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.41

Activity Summary

IC50 1 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.06 5.06 8700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 8700.0 nM 5.06 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
1447746 10.1021/jm00101a025 Mus musculus 1

Data from ChEMBL 36 via Core Engine