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Compound Detail

CHEMBL204837

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COc1c(C)cc2c(c1C)[C@@H]1CN(C(=O)OCC(C)C)CC[C@@H]1N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204837
Phase Preclinical
Structure Type MOL
InChI Key KJOMMZMATLWXHL-CABCVRRESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
3.69
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28N2O3
MW 332.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.35

Activity Summary

IC50 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
 IC50 5.19 5.19 6456.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity IC50 = 6456.54 nM 5.19 Antioxidant activity in unilamellar DOPC liposomes 16610797

Literature References

PubMed DOI Target Context # Activities
16610797 10.1021/jm060041r Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine