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Compound Detail

CHEMBL3703581

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C=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3703581
Phase Preclinical
Structure Type MOL
InChI Key YVRPNJWMIOZDRD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.3
MW (Da)
4.75
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15F6NO3
MW 431.33
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thioredoxin reductase 1, cytoplasmic
CHEMBL1927
 IC50 5.07 5.07 8600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thioredoxin reductase 1, cytoplasmic IC50 = 8600.0 nM 5.07 In vitro Assay: The method of determining thioredoxin activity is based on the r... -

Data from ChEMBL 36 via Core Engine