Compound Detail
CHEMBL1313991
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Basic Information
| ChEMBL ID | CHEMBL1313991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASEDNWCJVUADNB-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
289.4
MW (Da)
3.35
ALogP
5
HBA
2
HBD
72.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 6.47 | 6.1 | 340.0 | 3 |
| Glutamate receptor ionotropic, NMDA 2C CHEMBL4109 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 85.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 5 subunit alpha | IC50 | = | 300.0 | nM | 6.52 | Antagonist activity at partially inactivated human sodium channel Nav1.5 express... | 22209205 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 340.0 | nM | 6.47 | Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in ... | 22209205 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 680.0 | nM | 6.17 | Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in ... | 22209205 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 2200.0 | nM | 5.66 | Antagonist activity at non-inactivated human sodium channel Nav1.7 expressed in ... | 22209205 |
| Glutamate receptor ionotropic, NMDA 2C | IC50 | = | 39000.0 | nM | 4.41 | Cell-Based Assay: The assay involves using a cell line that expresses the NR1 su... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22209205 | 10.1016/j.bmcl.2011.11.111 | Sodium channel protein type 9 subunit alpha | 3 |
| 22209205 | 10.1016/j.bmcl.2011.11.111 | No relevant target | 3 |
| 22209205 | 10.1016/j.bmcl.2011.11.111 | Rattus norvegicus | 3 |
| 22209205 | 10.1016/j.bmcl.2011.11.111 | Liver microsomes | 2 |
| 22209205 | 10.1016/j.bmcl.2011.11.111 | LLC-PK1 | 2 |
| 22209205 | 10.1016/j.bmcl.2011.11.111 | Sodium channel protein type 5 subunit alpha | 1 |
| 22209205 | 10.1016/j.bmcl.2011.11.111 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22209205 | 10.1016/j.bmcl.2011.11.111 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine