Compound Detail
CHEMBL2070688
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O=[N+]([O-])c1ncn(CCCNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
Basic Information
| ChEMBL ID | CHEMBL2070688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEFQNZROVSEKSA-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
447.3
MW (Da)
2.59
ALogP
7
HBA
1
HBD
120.0
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.49 | 6.49 | 322.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.68 | 4.68 | 20740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 322.0 | nM | 6.49 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 amastigotes | 22550999 |
| Trypanosoma brucei brucei | IC50 | = | 6600.0 | nM | 5.18 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 22550999 |
| Trypanosoma brucei rhodesiense | IC50 | = | 11300.0 | nM | 4.95 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 trypom... | 22550999 |
| Leishmania donovani | IC50 | = | 20740.0 | nM | 4.68 | Antileishmanial activity against Leishmania donovani MHOM-ET67/L82 amastigotes | 22550999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22550999 | 10.1021/jm300508n | Trypanosoma brucei brucei | 4 |
| 22550999 | 10.1021/jm300508n | Trypanosoma cruzi | 2 |
| 22550999 | 10.1021/jm300508n | Unchecked | 2 |
| 22550999 | 10.1021/jm300508n | Trypanosoma brucei rhodesiense | 1 |
| 22550999 | 10.1021/jm300508n | Leishmania donovani | 1 |
| 22550999 | 10.1021/jm300508n | L6 | 1 |
Data from ChEMBL 36 via Core Engine