Compound Detail
CHEMBL380077
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C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL380077 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DZPRMBZNOPJQKQ-XXWKMLLLSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
629.7
MW (Da)
3.69
ALogP
8
HBA
2
HBD
140.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.59
Ki 1 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 5.41 | 5.41 | 3900.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.59 | 4.59 | 25800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 3900.0 | nM | 5.41 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 16516467 |
| Trypanosoma brucei brucei | IC50 | = | 25800.0 | nM | 4.59 | 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 | J774 | 2 |
| 16516467 | 10.1016/j.bmcl.2006.02.026 | Trypanosoma brucei brucei | 1 |
| 16516467 | 10.1016/j.bmcl.2006.02.026 | Rhodesain | 1 |
Data from ChEMBL 36 via Core Engine