Compound Detail
CHEMBL2012298
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Basic Information
| ChEMBL ID | CHEMBL2012298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZECJEHQTOHGKFP-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
4.06
ALogP
6
HBA
0
HBD
56.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.52
Ki 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 145.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 5 subunit alpha | IC50 | = | 30.0 | nM | 7.52 | Antagonist activity at human NaV1.5 channel by patchXpress assay | 22318156 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 40.0 | nM | 7.4 | Antagonist activity at human NaV1.7 channel by patchXpress assay | 22318156 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 1800.0 | nM | 5.75 | Displacement of dofetilide from human ERG | 22318156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22318156 | 10.1016/j.bmcl.2012.01.015 | Sodium channel protein type 9 subunit alpha | 1 |
| 22318156 | 10.1016/j.bmcl.2012.01.015 | Sodium channel protein type 5 subunit alpha | 1 |
| 22318156 | 10.1016/j.bmcl.2012.01.015 | Liver microsomes | 1 |
| 22318156 | 10.1016/j.bmcl.2012.01.015 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22318156 | 10.1016/j.bmcl.2012.01.015 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine