Compound Detail
CHEMBL4280330
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O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(-c3ccccc3CO)cc(Cl)cn12
Basic Information
| ChEMBL ID | CHEMBL4280330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHCUKZMKIMTGFN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.9
MW (Da)
4.03
ALogP
7
HBA
1
HBD
114.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.8 | 6.605 | 160.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 160.0 | nM | 6.8 | Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei bru... | 30092366 |
| Unchecked | IC50 | = | 190.0 | nM | 6.72 | Substrate activity at recombinant type-1 nitroreductase in bloodstream form of T... | 30092366 |
| Trypanosoma brucei brucei | IC50 | = | 390.0 | nM | 6.41 | Antileishmanial activity against wild type bloodstream form of Trypanosoma bruce... | 30092366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30092366 | 10.1016/j.ejmech.2018.07.064 | Unchecked | 4 |
| 30092366 | 10.1016/j.ejmech.2018.07.064 | Trypanosoma brucei brucei | 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 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine