Compound Detail
CHEMBL426774
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[N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL426774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIFSOVRQDDYNAH-ZEQRLZLVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
3.12
ALogP
4
HBA
2
HBD
120.9
PSA (Ų)
0.25
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 50.0 | nM | 7.3 | Inhibitory activity against cathepsin L, lysosomal cysteine protease | 10669559 |
| Trypanosoma brucei brucei | IC50 | = | 4800.0 | nM | 5.32 | Antitrypanosomal activity against blood stream form of Trypanosoma brucei brucei | 23611656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669559 | 10.1021/jm990412m | Procathepsin L | 1 |
| 23611656 | 10.1021/jm301424d | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine