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Compound Detail

CHEMBL3703580

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C=C(COC(=O)c1c(Cl)cccc1Cl)C(=O)NC(CC(C)C)C(=O)NCC(=O)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3703580
Phase Preclinical
Structure Type MOL
InChI Key ZQEFBSNKAVWNJR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

473.4
MW (Da)
2.92
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26Cl2N2O6
MW 473.35
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thioredoxin reductase 1, cytoplasmic
CHEMBL1927
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thioredoxin reductase 1, cytoplasmic IC50 = 2900.0 nM 5.54 In vitro Assay: The method of determining thioredoxin activity is based on the r... -

Data from ChEMBL 36 via Core Engine