Compound Detail
CHEMBL323975
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Basic Information
| ChEMBL ID | CHEMBL323975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDGIFUBPAVQFCJ-GZTJUZNOSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
269.4
MW (Da)
3.32
ALogP
2
HBA
2
HBD
50.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Tyrosinase CHEMBL3318 | IC50 | 6.42 | 6.42 | 384.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 5.3 | 5.3 | 5000.0 | 3 |
| Falcipain 2 CHEMBL5800 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | IC50 | = | 90.0 | nM | 7.05 | Inhibition of rhodesain from Trypanosoma brucei rhodesiense | 15163200 |
| Unchecked | IC50 | = | 90.0 | nM | 7.05 | Inhibition of Trypanosoma brucei rhodesain | 23611656 |
| Tyrosinase | IC50 | = | 384.0 | nM | 6.42 | Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in d... | 28865277 |
| Cruzipain | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of cruzain from Trypanosoma cruzi | 15163200 |
| Cruzipain | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... | 37054562 |
| Cruzipain | IC50 | = | 5000.35 | nM | 5.3 | Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... | 37054562 |
| Falcipain 2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of falcipain2 from Plasmodium falciparum | 15163200 |
| Trypanosoma brucei | IC50 | = | 10000.0 | nM | 5.0 | Antitrypanosomal activity against Trypanosoma brucei | 23611656 |
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 |
| 15163200 | 10.1021/jm030549j | Falcipain 2 | 1 |
| 15163200 | 10.1021/jm030549j | Plasmodium falciparum | 1 |
| 23611656 | 10.1021/jm301424d | Trypanosoma brucei | 1 |
| 23611656 | 10.1021/jm301424d | Unchecked | 1 |
| 28865277 | 10.1016/j.ejmech.2017.08.033 | Tyrosinase | 1 |
Data from ChEMBL 36 via Core Engine