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Compound Detail

CHEMBL381339

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Cc1cc2c(c(N(C)C)c1)N[C@H]1CCN(C)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381339
Phase Preclinical
Structure Type MOL
InChI Key MRLBAQIXWSNUKC-STQMWFEESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

245.4
MW (Da)
2.27
ALogP
3
HBA
1
HBD
18.5
PSA (Ų)
0.82
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 C15H23N3
MW 245.37
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
 IC50 4.66 4.66 21877.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity IC50 = 21877.62 nM 4.66 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