Compound Detail
CHEMBL3325548
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O=S(=O)(Nc1ccncn1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F
Basic Information
| ChEMBL ID | CHEMBL3325548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGVRIBHCYYWMFY-RDJZCZTQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
494.9
MW (Da)
3.98
ALogP
6
HBA
2
HBD
93.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 33.0 | nM | 7.48 | Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodiu... | 25176194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25176194 | 10.1016/j.bmcl.2014.08.017 | Sodium channel protein type 9 subunit alpha | 1 |
| 25176194 | 10.1016/j.bmcl.2014.08.017 | Sodium channel protein type 5 subunit alpha | 1 |
| 25176194 | 10.1016/j.bmcl.2014.08.017 | Cytochrome P450 3A4 | 1 |
| 25176194 | 10.1016/j.bmcl.2014.08.017 | Cytochrome P450 2D6 | 1 |
| 25176194 | 10.1016/j.bmcl.2014.08.017 | Cytochrome P450 2C9 | 1 |
| 25176194 | 10.1016/j.bmcl.2014.08.017 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine