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Compound Detail

CHEMBL140386

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Cc1c(C)c2c(c(C)c1O)C(CN1CCN(CCO)CC1)C(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140386
Phase Preclinical
Structure Type MOL
InChI Key TXFFRQXQLQRADA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
2.18
ALogP
5
HBA
2
HBD
56.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H32N2O3
MW 348.49
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.68

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 500.0 nM 6.3 In vitro inhibition of lipid autoxidation (TBARS formation) of rat brain homogen... 7853338

Literature References

PubMed DOI Target Context # Activities
7853338 10.1021/jm00003a008 Mus musculus 3
7853338 10.1021/jm00003a008 Rattus norvegicus 1
7853338 10.1021/jm00003a008 Unchecked 1

Data from ChEMBL 36 via Core Engine