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Compound Detail

CHEMBL205581

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Cc1cc(C)c2c(c1)[C@@H]1CN(C(=O)OCc3ccccc3)CC[C@@H]1N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205581
Phase Preclinical
Structure Type MOL
InChI Key ACYSVTNQMMWQDY-OALUTQOASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
4.22
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O2
MW 336.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
 IC50 5.36 5.36 4365.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity IC50 = 4365.16 nM 5.36 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