Compound Detail
CHEMBL208156
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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 | CHEMBL208156 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | GDDILBOGRZKZQV-XQDVGKBWSA-N |
3
Targets
4
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 2 meas. best 4.59
Ki 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 6.52 | 6.48 | 300.0 | 2 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.59 | 4.59 | 25700.0 | 1 |
| J774 CHEMBL614123 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 300.0 | nM | 6.52 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 16516467 |
| Rhodesain | Ki | = | 360.0 | nM | 6.44 | Inhibition of Trypanosoma brucei rhodesiense rhodesain in presence of 31.6 uM su... | 16516467 |
| Trypanosoma brucei brucei | IC50 | = | 25700.0 | nM | 4.59 | Trypanocidal activity against Trypanosoma brucei brucei after 48 hrs | 16516467 |
| J774 | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity against J774.1 cell line after 48 hrs | 16516467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16516467 | 10.1016/j.bmcl.2006.02.026 | Rhodesain | 2 |
| 16516467 | 10.1016/j.bmcl.2006.02.026 | J774 | 2 |
| 16516467 | 10.1016/j.bmcl.2006.02.026 | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine