Compound Detail
CHEMBL4444425
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CC(C)COc1ncc(-c2cn(CC(C)C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL4444425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVXQJYRIBICXNC-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
504.1
MW (Da)
5.27
ALogP
6
HBA
1
HBD
90.3
PSA (Ų)
0.43
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 5.09 | 5.09 | 8050.0 | 2 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.95 | 4.95 | 11287.0 | 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 | = | 8100.0 | nM | 5.09 | Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV ho... | 30576602 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 8050.0 | nM | 5.09 | Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... | - |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho... | 30576602 |
| Unchecked | IC50 | = | 11287.0 | nM | 4.95 | Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30576602 | 10.1021/acs.jmedchem.8b01550 | Sodium channel protein type 9 subunit alpha | 1 |
| 30576602 | 10.1021/acs.jmedchem.8b01550 | Sodium channel protein type 5 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine