Compound Detail
CHEMBL379572
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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 | CHEMBL379572 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DZPRMBZNOPJQKQ-GXBVYBDKSA-N |
2
Targets
2
Activities
1
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 2 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.46 | 4.46 | 34300.0 | 1 |
| J774 CHEMBL614123 | IC50 | 4.36 | 4.36 | 43700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 34300.0 | nM | 4.46 | Trypanocidal activity against Trypanosoma brucei brucei after 48 hrs | 16516467 |
| J774 | IC50 | = | 43700.0 | nM | 4.36 | Cytotoxicity against J774.1 cell line after 72 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