Compound Detail
CHEMBL4450313
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Basic Information
| ChEMBL ID | CHEMBL4450313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVSQXLHJPFTVRX-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
433.9
MW (Da)
4.63
ALogP
5
HBA
2
HBD
71.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SCN8A/SCN1B CHEMBL4523671 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 6.35 | 6.285 | 451.0 | 2 |
| Sodium channel protein type 1 subunit alpha CHEMBL1845 | IC50 | 5.64 | 5.32 | 2285.0 | 2 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.67 | 4.67 | 21311.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 65.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SCN8A/SCN1B | IC50 | = | 450.0 | nM | 6.35 | Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B... | 31525968 |
| Sodium channel protein type 8 subunit alpha | IC50 | = | 451.0 | nM | 6.35 | Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... | - |
| Sodium channel protein type 8 subunit alpha | IC50 | = | 597.0 | nM | 6.22 | Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... | - |
| Sodium channel protein type 1 subunit alpha | IC50 | = | 2285.0 | nM | 5.64 | Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... | - |
| Sodium channel protein type 1 subunit alpha | IC50 | = | 10000.0 | nM | 5.0 | Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... | - |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 21311.0 | nM | 4.67 | Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31525968 | 10.1021/acs.jmedchem.9b01032 | ADMET | 3 |
| 31525968 | 10.1021/acs.jmedchem.9b01032 | SCN8A/SCN1B | 1 |
| 31525968 | 10.1021/acs.jmedchem.9b01032 | Unchecked | 1 |
| 31525968 | 10.1021/acs.jmedchem.9b01032 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine