Compound Detail
CHEMBL117331
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Basic Information
| ChEMBL ID | CHEMBL117331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRTWSYCDABKYJH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
316.5
MW (Da)
6.46
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.50
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel alpha subunits; brain (Types I, II, III) CHEMBL2095171 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
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) | IC50 | = | 25.0 | nM | 7.6 | Concentration required to inhibit [3H]BTX binding to Sodium channel of rat brain | 15177465 |
| SH-SY5Y | IC50 | = | 770.0 | nM | 6.11 | Cytoprotection of SH-SY5Y cells against veratridine-induced cytotoxicity | 15177465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15177465 | 10.1016/j.bmcl.2004.04.059 | Sodium channel alpha subunits; brain (Types I, II, III) | 1 |
| 15177465 | 10.1016/j.bmcl.2004.04.059 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine