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Compound Detail

CHEMBL380614

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

Basic Information

ChEMBL ID CHEMBL380614
Phase Preclinical
Structure Type MOL
InChI Key HEMPKFKGJZKZJL-JQWIXIFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

281.2
MW (Da)
2.97
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17BrN2
MW 281.20
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
 IC50 4.8 4.8 15848.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity IC50 = 15848.93 nM 4.8 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