Compound Detail
CHEMBL2179950
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-]
Basic Information
| ChEMBL ID | CHEMBL2179950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMPATRQNERZOMF-YJBOKZPZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
394.4
MW (Da)
1.90
ALogP
4
HBA
2
HBD
120.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 6100.0 | nM | 5.21 | Antitrypanosomal activity against blood stream form of Trypanosoma brucei brucei | 23611656 |
| Cathepsin B | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of cathepsin-B using Z-Arg-Arg AMC as substrate by fluorescence assay | 24900408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900408 | 10.1021/ml300197h | Hippocampus | 4 |
| 24900408 | 10.1021/ml300197h | Cathepsin B | 2 |
| 23611656 | 10.1021/jm301424d | Trypanosoma brucei brucei | 1 |
| 23611656 | 10.1021/jm301424d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine