Compound Detail
CHEMBL3934979
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CC(C)C[C@@H](/C=C/[N+](=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3934979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRBOYQNUSRICHT-WQHODERWSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
3.85
ALogP
5
HBA
2
HBD
110.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.19
EC50 3 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Cruzipain CHEMBL3563 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 7.17 | 7.17 | 68.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.0 | 5.8567 | 990.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 6.5 | nM | 8.19 | Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pasto... | 27994740 |
| Cruzipain | Ki | = | 16.0 | nM | 7.8 | Inhibition of Trypanosoma cruzi cruzain | 27994740 |
| Procathepsin L | Ki | = | 30.0 | nM | 7.52 | Inhibition of human cathepsin L | 27994740 |
| Cathepsin B | Ki | = | 68.0 | nM | 7.17 | Inhibition of human cathepsin B | 27994740 |
| NON-PROTEIN TARGET | EC50 | = | 990.0 | nM | 6.0 | Antitrypanosomal activity against Trypanosoma brucei brucei expressing BS449 aft... | 27994740 |
| NON-PROTEIN TARGET | EC50 | = | 1310.0 | nM | 5.88 | Antitrypanosomal activity against Trypanosoma brucei brucei expressing BS449 aft... | 27994740 |
| NON-PROTEIN TARGET | EC50 | = | 2060.0 | nM | 5.69 | Antitrypanosomal activity against Trypanosoma brucei brucei expressing BS449 aft... | 27994740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994740 | 10.1021/acsmedchemlett.6b00276 | Rhodesain | 7 |
| 27994740 | 10.1021/acsmedchemlett.6b00276 | NON-PROTEIN TARGET | 3 |
| 27994740 | 10.1021/acsmedchemlett.6b00276 | Procathepsin L | 2 |
| 27994740 | 10.1021/acsmedchemlett.6b00276 | Cruzipain | 1 |
| 27994740 | 10.1021/acsmedchemlett.6b00276 | Cathepsin B | 1 |
| 27994740 | 10.1021/acsmedchemlett.6b00276 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine