Compound Detail
CHEMBL4777198
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O=[N+]([O-])c1c(CS(=O)(=O)C2CCCCC2)nc2c(Sc3ccc(Cl)cc3)cc(Cl)cn12
Basic Information
| ChEMBL ID | CHEMBL4777198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLWYZEDQPRYAKJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
500.4
MW (Da)
5.95
ALogP
7
HBA
0
HBD
94.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Leishmania infantum CHEMBL612848 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Leishmania donovani CHEMBL367 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 1500.0 | nM | 5.82 | Antitrypanosomal activity against bloodstream form Trypanosoma brucei brucei AnT... | 32795774 |
| Leishmania infantum | EC50 | = | 1600.0 | nM | 5.8 | Antileishmanial activity against Leishmania infantum MHOM/MA/67/ITMAP-263 axenic... | 32795774 |
| Leishmania donovani | EC50 | = | 1900.0 | nM | 5.72 | Antileishmanial activity against Leishmania donovani MHOM/IN/00/DEVI promastigot... | 32795774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32795774 | 10.1016/j.ejmech.2020.112668 | Unchecked | 3 |
| 32795774 | 10.1016/j.ejmech.2020.112668 | Leishmania donovani | 2 |
| 32795774 | 10.1016/j.ejmech.2020.112668 | HepG2 | 1 |
| 32795774 | 10.1016/j.ejmech.2020.112668 | Leishmania infantum | 1 |
| 32795774 | 10.1016/j.ejmech.2020.112668 | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine