Compound Detail
CHEMBL3608950
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O=[N+]([O-])c1cn2c(n1)OCC(COc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2
Basic Information
| ChEMBL ID | CHEMBL3608950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQLOFOVQUMKHPJ-UHFFFAOYSA-N |
0
Targets
0
Activities
0
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
3.84
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 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11700.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 32200.0 | ng.hr.mL-1 | Mus musculus |
| CL | 1.2 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1993.81 | nM | Mus musculus |
| F | 11.0 | % | Mus musculus |
| T1/2 | 20.0 | hr | Mus musculus |
| t1/2 | - | - | Mus musculus |
| Tmax | 10.0 | hr | Mus musculus |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Mus musculus | 9 |
| 29191556 | 10.1016/j.bmcl.2017.10.067 | ADMET | 4 |
| 26253632 | 10.1016/j.bmcl.2015.07.084 | Mycobacterium tuberculosis | 2 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | No relevant target | 2 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Liver | 2 |
| 26253632 | 10.1016/j.bmcl.2015.07.084 | Vero | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | ADMET | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania donovani | 1 |
| 29191556 | 10.1016/j.bmcl.2017.10.067 | Trypanosoma brucei brucei | 1 |
| 29191556 | 10.1016/j.bmcl.2017.10.067 | L929 | 1 |
| 29191556 | 10.1016/j.bmcl.2017.10.067 | Unchecked | 1 |
| 29191556 | 10.1016/j.bmcl.2017.10.067 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine