Compound Detail
CHEMBL109893
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Basic Information
| ChEMBL ID | CHEMBL109893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHIVBHRWDXJLBI-GZTJUZNOSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
285.4
MW (Da)
3.45
ALogP
3
HBA
2
HBD
60.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 5.0 | 5.0 | 10000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 3000.0 | nM | 5.52 | Antitrypanosomal activity against Trypanosoma brucei | 23611656 |
| Rhodesain | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of rhodesain from Trypanosoma brucei rhodesiense | 15163200 |
| Unchecked | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of Trypanosoma brucei rhodesain | 23611656 |
| Cruzipain | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of cruzain from Trypanosoma cruzi | 15163200 |
| Cruzipain | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... | 37054562 |
| Cruzipain | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... | 37054562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37054562 | 10.1016/j.ejmech.2023.115345 | Cruzipain | 2 |
| 15163200 | 10.1021/jm030549j | Cruzipain | 1 |
| 15163200 | 10.1021/jm030549j | NON-PROTEIN TARGET | 1 |
| 15163200 | 10.1021/jm030549j | Rhodesain | 1 |
| 15163200 | 10.1021/jm030549j | Trypanosoma brucei rhodesiense | 1 |
| 23611656 | 10.1021/jm301424d | Unchecked | 1 |
| 23611656 | 10.1021/jm301424d | Trypanosoma brucei | 1 |
Data from ChEMBL 36 via Core Engine