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Compound Detail

CHEMBL4846043

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CCOC(=O)C(C(=O)OCC)C1=C(Br)C2=NOC3c4ccccc4C(=O)C(=C1)C23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846043
Phase Preclinical
Structure Type MOL
InChI Key UMIWCUCAILKJOF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.3
MW (Da)
3.26
ALogP
7
HBA
0
HBD
91.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18BrNO6
MW 460.28
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.17

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thioredoxin glutathione reductase
CHEMBL6110
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thioredoxin glutathione reductase IC50 = 140.0 nM 6.85 Inhibition of Schistosoma mansoni thioredoxin glutathione reductase incubated fo... 33479649

Literature References

PubMed DOI Target Context # Activities
33479649 10.1039/D0MD00062K Schistosoma mansoni 3
33479649 10.1039/D0MD00062K Thioredoxin glutathione reductase 1
33479649 10.1039/D0MD00062K Schistosoma japonicum 1

Data from ChEMBL 36 via Core Engine