Compound Detail
CHEMBL3946117
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Basic Information
| ChEMBL ID | CHEMBL3946117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRECESGKKOPFJT-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
470.4
MW (Da)
4.42
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 10 subunit alpha CHEMBL5451 | IC50 | 5.49 | 5.49 | 3230.0 | 1 |
| Sodium channel protein type 7 subunit alpha CHEMBL3585 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 106.0 | % | Rattus norvegicus |
| T1/2 | 3.17 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 10 subunit alpha | IC50 | = | 3230.0 | nM | 5.49 | FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE... | - |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 10500.0 | nM | 4.98 | FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE... | - |
| Sodium channel protein type 7 subunit alpha | IC50 | = | 10500.0 | nM | 4.98 | Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for... | 35436748 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of hERG channel by electrophysiology | 35436748 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of human Nav 1.5 expressed in HEK293 cells at -90 mV holding potentia... | 35436748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35436748 | 10.1016/j.bmc.2022.116743 | ADMET | 5 |
| 35436748 | 10.1016/j.bmc.2022.116743 | Sodium channel protein type 7 subunit alpha | 1 |
| 35436748 | 10.1016/j.bmc.2022.116743 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35436748 | 10.1016/j.bmc.2022.116743 | No relevant target | 1 |
| 35436748 | 10.1016/j.bmc.2022.116743 | Sodium channel protein type 5 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine