Compound Detail
CHEMBL377676
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CC(C)(C)OC(=O)NCC(=O)N1CCCC[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL377676 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ARXWKFTWEMHOTO-RNXOBYDBSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
579.6
MW (Da)
2.96
ALogP
8
HBA
1
HBD
131.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.56
Ki 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.56 | 4.56 | 27600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 700.0 | nM | 6.16 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 16516467 |
| Trypanosoma brucei brucei | IC50 | = | 27600.0 | nM | 4.56 | 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 | 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