Compound Detail
CHEMBL330049
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Basic Information
| ChEMBL ID | CHEMBL330049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMNHUHKQSGXSPA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
356.6
MW (Da)
4.66
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.37
Ki 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel alpha subunits; brain (Types I, II, III) CHEMBL2095171 | Ki | 6.42 | 6.42 | 380.0 | 1 |
| Sodium channel protein type 2 subunit alpha CHEMBL3399 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.92 | 4.565 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel alpha subunits; brain (Types I, II, III) | Ki | = | 380.0 | nM | 6.42 | Inhibition of [3H]- batrachotoxin binding to sodium channel in rat neocortical m... | 8295214 |
| Sodium channel protein type 2 subunit alpha | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expr... | 8295214 |
| Rattus norvegicus | IC50 | = | 12000.0 | nM | 4.92 | In vitro inhibition of veratridine induced LDH release in rat embryos | 8295214 |
| Rattus norvegicus | IC50 | = | 61000.0 | nM | 4.21 | In vitro inhibition of hypoxic-mediated cell injury in Dawley fetal rat brain | 8295214 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8295214 | 10.1021/jm00028a010 | Rattus norvegicus | 2 |
| 8295214 | 10.1021/jm00028a010 | Sodium channel alpha subunits; brain (Types I, II, III) | 1 |
| 8295214 | 10.1021/jm00028a010 | Sodium channel protein type 2 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine