Compound Detail
CHEMBL3608844
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COc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1CO[C@@H]1COc2nc([N+](=O)[O-])cn2C1
Basic Information
| ChEMBL ID | CHEMBL3608844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMKFBIPVGOJBCG-KRWDZBQOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.4
MW (Da)
4.34
ALogP
8
HBA
0
HBD
97.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 230.0 | nM | 6.64 | Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... | 29461823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26253632 | 10.1016/j.bmcl.2015.07.084 | Mycobacterium tuberculosis | 2 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania donovani | 2 |
| 26253632 | 10.1016/j.bmcl.2015.07.084 | Liver microsome | 1 |
| 26253632 | 10.1016/j.bmcl.2015.07.084 | ADMET | 1 |
| 26253632 | 10.1016/j.bmcl.2015.07.084 | Vero | 1 |
Data from ChEMBL 36 via Core Engine