Compound Detail
CHEMBL3902105
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C/C(=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3902105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFYDVJKZUGQPIC-GZHMMJFJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
3.01
ALogP
5
HBA
2
HBD
110.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 6.26 | 6.26 | 544.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 5.7 | 5.7 | 2020.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 544.0 | nM | 6.26 | Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pasto... | 27994740 |
| Procathepsin L | Ki | = | 2020.0 | nM | 5.7 | Inhibition of human cathepsin L | 27994740 |
| Cathepsin B | Ki | = | 3200.0 | nM | 5.5 | Inhibition of human cathepsin B | 27994740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994740 | 10.1021/acsmedchemlett.6b00276 | Rhodesain | 1 |
| 27994740 | 10.1021/acsmedchemlett.6b00276 | Cruzipain | 1 |
| 27994740 | 10.1021/acsmedchemlett.6b00276 | Cathepsin B | 1 |
| 27994740 | 10.1021/acsmedchemlett.6b00276 | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine