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Compound Detail

CHEMBL4465914

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CCCCN(C(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NCc1ccccc1)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465914
Phase Preclinical
Structure Type MOL
InChI Key LFEPGAUCNKSLRH-WUKNDPDISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
4.92
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33FN2O3
MW 452.57
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thioredoxin reductase 1, cytoplasmic
CHEMBL1927
 IC50 4.51 4.51 30540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thioredoxin reductase 1, cytoplasmic IC50 = 30540.0 nM 4.51 Inhibition of TrxR in human SH-SY5Y cells using DTNB as substrate preincubated f... 31400708

Literature References

PubMed DOI Target Context # Activities
31400708 10.1016/j.ejmech.2019.111580 Thioredoxin reductase 1, cytoplasmic 3

Data from ChEMBL 36 via Core Engine