Compound Detail
CHEMBL585368
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Basic Information
| ChEMBL ID | CHEMBL585368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJZDOWKMNHCYCN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
266.1
MW (Da)
1.61
ALogP
4
HBA
0
HBD
76.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thioredoxin glutathione reductase CHEMBL6110 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thioredoxin glutathione reductase | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of Schistosoma mansoni TGR | 19761212 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19761212 | 10.1021/jm901021k | Schistosoma mansoni | 7 |
| 19761212 | 10.1021/jm901021k | No relevant target | 3 |
| 19761212 | 10.1021/jm901021k | Caco-2 | 2 |
| 19761212 | 10.1021/jm901021k | Unchecked | 2 |
| 19761212 | 10.1021/jm901021k | Thioredoxin glutathione reductase | 2 |
| 19761212 | 10.1021/jm901021k | Liver microsomes | 2 |
| 19761212 | 10.1021/jm901021k | Thioredoxin reductase 1, cytoplasmic | 1 |
| 19761212 | 10.1021/jm901021k | Glutathione reductase, mitochondrial | 1 |
| 19761212 | 10.1021/jm901021k | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine