Compound Detail
CHEMBL3322356
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O=C(C1CCCCC1)N1CC(=O)N2CCc3ccc(OCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)cc3C2C1
Basic Information
| ChEMBL ID | CHEMBL3322356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEGSKVAZFOMHMF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
610.7
MW (Da)
2.84
ALogP
9
HBA
0
HBD
146.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thioredoxin glutathione reductase CHEMBL6110 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thioredoxin glutathione reductase | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase ... | 25016371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25016371 | 10.1016/j.ejmech.2014.07.007 | Schistosoma mansoni | 4 |
| 25016371 | 10.1016/j.ejmech.2014.07.007 | Thioredoxin glutathione reductase | 1 |
| 25016371 | 10.1016/j.ejmech.2014.07.007 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine