Compound Detail
CHEMBL3930083
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/[N+](=O)[O-])CCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3930083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFFDVXSXLOXTPD-DWLLYVLZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
4.24
ALogP
5
HBA
2
HBD
110.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Cruzipain CHEMBL3563 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 7.14 | 7.14 | 72.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 14.0 | nM | 7.85 | Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pasto... | 27994740 |
| Cruzipain | Ki | = | 17.0 | nM | 7.77 | Inhibition of Trypanosoma cruzi cruzain | 27994740 |
| Procathepsin L | Ki | = | 27.0 | nM | 7.57 | Inhibition of human cathepsin L | 27994740 |
| Cathepsin B | Ki | = | 72.0 | nM | 7.14 | Inhibition of human cathepsin B | 27994740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994740 | 10.1021/acsmedchemlett.6b00276 | Rhodesain | 5 |
| 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