Compound Detail
CHEMBL4069564
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N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(Br)cc3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL4069564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQBPFIQUWMGDGF-KRWDZBQOSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
597.8
MW (Da)
4.10
ALogP
7
HBA
2
HBD
121.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.55
Ki 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 5.97 | 5.97 | 1076.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 25.0 | nM | 7.6 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... | 29590751 |
| Trypanosoma brucei rhodesiense | IC50 | = | 28.0 | nM | 7.55 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... | 29590751 |
| Procathepsin L | Ki | = | 1076.0 | nM | 5.97 | Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 min... | 29590751 |
| L6 | IC50 | = | 7600.0 | nM | 5.12 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar blue assay | 29590751 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Unchecked | 2 |
| 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 | 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