Compound Detail
CHEMBL4174646
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O=C(O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4174646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIYZVEDHGAHHJK-INIZCTEOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
2.08
ALogP
6
HBA
2
HBD
146.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei gambiense CHEMBL613768 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei gambiense | IC50 | = | 2.0 | nM | 8.7 | Antitrypanosomal activity against Trypanosoma brucei gambiense GUTat 3.1 after 7... | 29778893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29778893 | 10.1016/j.ejmech.2018.05.017 | Rattus norvegicus | 4 |
| 29778893 | 10.1016/j.ejmech.2018.05.017 | Trypanosoma brucei gambiense | 1 |
| 29778893 | 10.1016/j.ejmech.2018.05.017 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine