Compound Detail
CHEMBL4280716
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O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(-c3ccccc3C(F)(F)F)cc(Cl)cn12
Basic Information
| ChEMBL ID | CHEMBL4280716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYSNEPVRPJHGLQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.9
MW (Da)
5.56
ALogP
6
HBA
0
HBD
94.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 70.0 | nM | 7.16 | Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei bru... | 30092366 |
| Leishmania infantum | IC50 | = | 1600.0 | nM | 5.8 | Antileishmanial activity against axenic amastigote stage of Leishmania infantum ... | 30092366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30092366 | 10.1016/j.ejmech.2018.07.064 | Unchecked | 2 |
| 30092366 | 10.1016/j.ejmech.2018.07.064 | Leishmania infantum | 1 |
| 30092366 | 10.1016/j.ejmech.2018.07.064 | HepG2 | 1 |
| 30092366 | 10.1016/j.ejmech.2018.07.064 | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine