Compound Detail
CHEMBL3958486
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Basic Information
| ChEMBL ID | CHEMBL3958486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHHKAFDWLADMHX-YWROOUKNSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
5.87
ALogP
5
HBA
0
HBD
55.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.25
IC50 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Entamoeba histolytica CHEMBL612853 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Thioredoxin reductase CHEMBL3879846 | Ki | 5.25 | 5.25 | 5680.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.26 | 4.26 | 54780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Entamoeba histolytica | IC50 | = | 2200.0 | nM | 5.66 | Antiamoebic activity against Entamoeba histolytica HM-1:IMSS trophozoites after ... | 27597415 |
| Thioredoxin reductase | Ki | = | 5680.0 | nM | 5.25 | Inhibition of Entamoeba histolytica thioredoxin reductase | 27597415 |
| Unchecked | Ki | = | 54780.0 | nM | 4.26 | Inhibition of Entamoeba histolytica O-acetyl-L-serine sulfohydrolase preincubate... | 27597415 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27597415 | 10.1016/j.ejmech.2016.08.053 | NON-PROTEIN TARGET | 2 |
| 27597415 | 10.1016/j.ejmech.2016.08.053 | Unchecked | 2 |
| 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