Compound Detail
CHEMBL4102643
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O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(Oc3ccc(OC(F)(F)F)cc3)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL4102643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUOHMRGGGNRHBF-KRWDZBQOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
451.4
MW (Da)
4.46
ALogP
8
HBA
0
HBD
97.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 180.0 | nM | 6.75 | Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... | 29461823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania donovani | 2 |
Data from ChEMBL 36 via Core Engine