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Compound Detail

CHEMBL1202008

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Cc1c(C)c2c(c(C)c1O)CCC(C)(CNCCc1ccccc1)O2.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1202008
Phase Preclinical
Structure Type MOL
InChI Key XTJCLSSXMXBJGM-UHFFFAOYSA-N
Parent Compound CHEMBL343765
Active Moiety CHEMBL343765
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

339.5
MW (Da)
4.23
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31NO6
MW 429.51
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.99

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 900.0 nM 6.05 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