Compound Detail
CHEMBL3981295
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Basic Information
| ChEMBL ID | CHEMBL3981295 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHXXRPHLGYSDST-DPBNUBQISA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
405.4
MW (Da)
4.99
ALogP
6
HBA
0
HBD
89.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.45
IC50 1 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Entamoeba histolytica CHEMBL612853 | IC50 | 5.71 | 5.71 | 1950.0 | 1 |
| Thioredoxin reductase CHEMBL3879846 | Ki | 5.45 | 5.45 | 3560.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.33 | 4.33 | 46760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Entamoeba histolytica | IC50 | = | 1950.0 | nM | 5.71 | Antiamoebic activity against Entamoeba histolytica HM-1:IMSS trophozoites after ... | 27597415 |
| Thioredoxin reductase | Ki | = | 3560.0 | nM | 5.45 | Inhibition of Entamoeba histolytica thioredoxin reductase | 27597415 |
| Unchecked | Ki | = | 46760.0 | nM | 4.33 | 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