Compound Detail
CHEMBL4089084
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CSc1ccc(-n2ncc(C(=O)N[C@@H](Cc3ccc(OC(F)(F)F)c(Cl)c3)C(=O)NC3(C#N)CC3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4089084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSJDGNJTCOSJES-SFHVURJKSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
565.0
MW (Da)
4.05
ALogP
8
HBA
2
HBD
121.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.72
IC50 1 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 5.95 | 5.95 | 1116.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 19.0 | nM | 7.72 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... | 29590751 |
| Trypanosoma brucei rhodesiense | IC50 | = | 67.0 | nM | 7.17 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... | 29590751 |
| Procathepsin L | Ki | = | 1116.0 | nM | 5.95 | Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 min... | 29590751 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29590751 | 10.1021/acs.jmedchem.7b01870 | No relevant target | 2 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Trypanosoma brucei rhodesiense | 1 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Unchecked | 1 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Procathepsin L | 1 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Rhodesain | 1 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | L6 | 1 |
Data from ChEMBL 36 via Core Engine