Compound Detail
CHEMBL379944
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CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL379944 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NGQZLCRNBTVFHK-HVCNVCAESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
565.6
MW (Da)
2.57
ALogP
8
HBA
1
HBD
131.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 3100.0 | nM | 5.51 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 16516467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16516467 | 10.1016/j.bmcl.2006.02.026 | Rhodesain | 1 |
| 16516467 | 10.1016/j.bmcl.2006.02.026 | Trypanosoma brucei brucei | 1 |
| 16516467 | 10.1016/j.bmcl.2006.02.026 | J774 | 1 |
Data from ChEMBL 36 via Core Engine