Compound Detail
CHEMBL4788481
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O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(C#CC3(O)CCCCC3)cc(Cl)cn12
Basic Information
| ChEMBL ID | CHEMBL4788481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKWOIVVWXZRIKW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
473.9
MW (Da)
3.92
ALogP
7
HBA
1
HBD
114.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | EC50 | = | 1000.0 | nM | 6.0 | Antileishmanial activity against Leishmania donovani MHOM/IN/00/DEVI promastigot... | 32652409 |
| Trypanosoma brucei brucei | EC50 | = | 6800.0 | nM | 5.17 | Antileishmanial activity against Trypanosoma brucei brucei AnTat 1.9 measured af... | 32652409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32652409 | 10.1016/j.ejmech.2020.112558 | Unchecked | 2 |
| 32652409 | 10.1016/j.ejmech.2020.112558 | HepG2 | 1 |
| 32652409 | 10.1016/j.ejmech.2020.112558 | Leishmania donovani | 1 |
| 32652409 | 10.1016/j.ejmech.2020.112558 | Trypanosoma brucei brucei | 1 |
| 32652409 | 10.1016/j.ejmech.2020.112558 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine