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Compound Detail

CHEMBL451245

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Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCN(C)C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451245
Phase Preclinical
Structure Type MOL
InChI Key DYNIOWJSSKCSFL-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

277.4
MW (Da)
3.35
ALogP
3
HBA
1
HBD
32.7
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 C17H27NO2
MW 277.41
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.40

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1000.0 nM 6.0 The IC50 value was measured for inhibition of lipid autoxidation in rat brain ho... 7636848

Literature References

PubMed DOI Target Context # Activities
7636848 10.1021/jm00015a010 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine