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Compound Detail

CHEMBL440045

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COc1ccc2c(c1)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440045
Phase Preclinical
Structure Type MOL
InChI Key OSYQQCAGJPLYQG-ZFWWWQNUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.21
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N2O3
MW 304.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
 IC50 5.12 5.12 7585.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity IC50 = 7585.78 nM 5.12 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