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Compound Detail

CHEMBL1202011

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Cc1c(C)c2c(c(C)c1O)CCC(C)(CNCCc1ccccn1)O2.O.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1202011
Phase Preclinical
Structure Type MOL
InChI Key KQLMRUKEJOYKKU-UHFFFAOYSA-N
Parent Compound CHEMBL137845
Active Moiety CHEMBL137845
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

340.5
MW (Da)
3.63
ALogP
4
HBA
2
HBD
54.4
PSA (Ų)
0.82
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 C23H32N2O7
MW 448.52
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.46

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 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine