Compound Detail
CHEMBL3113255
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Basic Information
| ChEMBL ID | CHEMBL3113255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVGBQFYLRMCMEZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3139650 |
| Active Moiety | CHEMBL3139650 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
317.4
MW (Da)
3.39
ALogP
3
HBA
4
HBD
99.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 3 subunit alpha CHEMBL5163 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 3 subunit alpha | IC50 | = | 12000.0 | nM | 4.92 | Modulation of human Nav1.3 in open-inactivated state assessed as inhibition of i... | 24440379 |
| Sodium channel protein type 4 subunit alpha | IC50 | = | 14000.0 | nM | 4.85 | Modulation of human Nav1.4 in open-inactivated state assessed as inhibition of i... | 24440379 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 26000.0 | nM | 4.58 | Modulation of human Nav1.7 in open-inactivated state assessed as inhibition of i... | 24440379 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24440379 | 10.1016/j.ejmech.2013.12.034 | Sodium channel protein type 9 subunit alpha | 2 |
| 24440379 | 10.1016/j.ejmech.2013.12.034 | Sodium channel protein type 5 subunit alpha | 2 |
| 24440379 | 10.1016/j.ejmech.2013.12.034 | Sodium channel protein type 4 subunit alpha | 2 |
| 24440379 | 10.1016/j.ejmech.2013.12.034 | Sodium channel protein type 3 subunit alpha | 2 |
| 24755428 | 10.1016/j.bmcl.2014.03.094 | Staphylococcus aureus | 1 |
| 24755428 | 10.1016/j.bmcl.2014.03.094 | Streptococcus mutans | 1 |
| 24755428 | 10.1016/j.bmcl.2014.03.094 | Pseudomonas aeruginosa | 1 |
| - | 10.1039/C4MD00286E | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine