Compound Detail
CHEMBL382910
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CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)[C@@H]1CN1C(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL382910 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | GDDILBOGRZKZQV-FDLJCPNOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
469.5
MW (Da)
0.84
ALogP
8
HBA
1
HBD
131.1
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.55
Ki 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.55 | 4.55 | 28300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 1600.0 | nM | 5.8 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 16516467 |
| Trypanosoma brucei brucei | IC50 | = | 28300.0 | nM | 4.55 | 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 | Rhodesain | 1 |
| 16516467 | 10.1016/j.bmcl.2006.02.026 | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine