Compound Detail
CHEMBL378288
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CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL378288 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XFYWHOCFLQPKMK-LJWNLINESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
621.7
MW (Da)
3.98
ALogP
8
HBA
1
HBD
131.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.64
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 5.64 | 5.64 | 2300.0 | 2 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.96 | 4.96 | 11100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 2300.0 | nM | 5.64 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 16516467 |
| Rhodesain | Ki | = | 2300.0 | nM | 5.64 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Z-Phe-Arg-AMC as su... | 30029081 |
| Trypanosoma brucei brucei | IC50 | = | 11100.0 | nM | 4.96 | Trypanocidal activity against Trypanosoma brucei brucei after 48 hrs | 16516467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16516467 | 10.1016/j.bmcl.2006.02.026 | Trypanosoma brucei brucei | 2 |
| 16516467 | 10.1016/j.bmcl.2006.02.026 | J774 | 2 |
| 30029081 | 10.1016/j.ejmech.2018.07.012 | Leishmania major | 2 |
| 16516467 | 10.1016/j.bmcl.2006.02.026 | Rhodesain | 1 |
| 30029081 | 10.1016/j.ejmech.2018.07.012 | Unchecked | 1 |
| 30029081 | 10.1016/j.ejmech.2018.07.012 | Rhodesain | 1 |
| 30029081 | 10.1016/j.ejmech.2018.07.012 | Cruzipain | 1 |
| 30029081 | 10.1016/j.ejmech.2018.07.012 | Procathepsin L | 1 |
| 30029081 | 10.1016/j.ejmech.2018.07.012 | Cathepsin B | 1 |
| 30029081 | 10.1016/j.ejmech.2018.07.012 | Falcipain 2 | 1 |
Data from ChEMBL 36 via Core Engine