Compound Detail
CHEMBL5196338
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Basic Information
| ChEMBL ID | CHEMBL5196338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEFLKWVDEZWQCI-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
373.5
MW (Da)
4.15
ALogP
5
HBA
0
HBD
58.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha CHEMBL3585 | IC50 | 7.16 | 6.4 | 70.0 | 2 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Sodium channel protein type 2 subunit alpha CHEMBL4187 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 150.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 633.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 52.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha | IC50 | = | 70.0 | nM | 7.16 | Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for... | 35436748 |
| Sodium channel protein type 8 subunit alpha | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human Nav1.8 by FRET based membrane potential assay | 35436748 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human Nav 1.5 expressed in HEK293 cells at -90 mV holding potentia... | 35436748 |
| Sodium channel protein type 7 subunit alpha | IC50 | = | 2280.0 | nM | 5.64 | Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells at -65 mV hol... | 35436748 |
| Sodium channel protein type 2 subunit alpha | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of recombinant human Nav1.2 expressed in HEK293 cells incubated for 3... | 35436748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35436748 | 10.1016/j.bmc.2022.116743 | ADMET | 14 |
| 35436748 | 10.1016/j.bmc.2022.116743 | Rattus norvegicus | 3 |
| 35436748 | 10.1016/j.bmc.2022.116743 | Sodium channel protein type 7 subunit alpha | 2 |
| 35436748 | 10.1016/j.bmc.2022.116743 | No relevant target | 2 |
| 35436748 | 10.1016/j.bmc.2022.116743 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35436748 | 10.1016/j.bmc.2022.116743 | Sodium channel protein type 5 subunit alpha | 1 |
| 35436748 | 10.1016/j.bmc.2022.116743 | Sodium channel protein type 8 subunit alpha | 1 |
| 35436748 | 10.1016/j.bmc.2022.116743 | Sodium channel protein type 2 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine