Compound Detail
CHEMBL3930972
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Basic Information
| ChEMBL ID | CHEMBL3930972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXYDHORIMCUIDI-DJOYVXLESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
374.5
MW (Da)
5.39
ALogP
4
HBA
0
HBD
45.8
PSA (Ų)
0.58
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.83
Ki 1 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Entamoeba histolytica CHEMBL612853 | IC50 | 5.83 | 5.83 | 1480.0 | 1 |
| Thioredoxin reductase CHEMBL3879846 | Ki | 5.55 | 5.55 | 2820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Entamoeba histolytica | IC50 | = | 1480.0 | nM | 5.83 | Antiamoebic activity against Entamoeba histolytica HM-1:IMSS trophozoites after ... | 27597415 |
| Thioredoxin reductase | Ki | = | 2820.0 | nM | 5.55 | Inhibition of Entamoeba histolytica thioredoxin reductase | 27597415 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27597415 | 10.1016/j.ejmech.2016.08.053 | NON-PROTEIN TARGET | 6 |
| 27597415 | 10.1016/j.ejmech.2016.08.053 | Entamoeba histolytica | 1 |
| 27597415 | 10.1016/j.ejmech.2016.08.053 | Thioredoxin reductase | 1 |
Data from ChEMBL 36 via Core Engine