Compound Detail
CHEMBL4065114
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O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2
Basic Information
| ChEMBL ID | CHEMBL4065114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXSGSFMORAILEY-OAHLLOKOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
3.73
ALogP
8
HBA
0
HBD
101.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 270.0 | nM | 6.57 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 29461823 |
| Leishmania donovani | IC50 | = | 1400.0 | nM | 5.85 | Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... | 29461823 |
| Leishmania infantum | IC50 | = | 4100.0 | nM | 5.39 | Antileishmanial activity against Leishmania infantum amastigotes infected in mou... | 29461823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania donovani | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania infantum | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Trypanosoma cruzi | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Trypanosoma brucei | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine