Compound Detail
CHEMBL4293085
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Basic Information
| ChEMBL ID | CHEMBL4293085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXTBLDWXLZMPPV-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names
Molecular Properties
510.9
MW (Da)
3.96
ALogP
7
HBA
2
HBD
110.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 1 subunit alpha CHEMBL1845 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Sodium channel protein type 3 subunit alpha CHEMBL5163 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Sodium channel protein type 2 subunit alpha CHEMBL4187 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.31 | 5.31 | 4870.0 | 1 |
| Sodium channel protein type 10 subunit alpha CHEMBL5451 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 4.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 4.0 | % | Rattus norvegicus |
| Vd | 0.1 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 1 subunit alpha | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human NaV1.1 | 30108836 |
| Sodium channel protein type 3 subunit alpha | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method | 30108836 |
| Sodium channel protein type 2 subunit alpha | IC50 | = | 920.0 | nM | 6.04 | Inhibition of human NaV1.2 | 30108836 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human NaV1.7 | 30108836 |
| Sodium channel protein type 8 subunit alpha | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human NaV1.6 | 30108836 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 4870.0 | nM | 5.31 | Inhibition of human NaV1.5 | 30108836 |
| Sodium channel protein type 10 subunit alpha | IC50 | = | 11300.0 | nM | 4.95 | Inhibition of human NaV1.8 | 30108836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108836 | 10.1039/C7MD00131B | Unchecked | 6 |
| 30108836 | 10.1039/C7MD00131B | No relevant target | 3 |
| 30108836 | 10.1039/C7MD00131B | Rattus norvegicus | 3 |
| 30108836 | 10.1039/C7MD00131B | ADMET | 2 |
| 30108836 | 10.1039/C7MD00131B | Sodium channel protein type 3 subunit alpha | 1 |
| 30108836 | 10.1039/C7MD00131B | Sodium channel protein type 1 subunit alpha | 1 |
| 30108836 | 10.1039/C7MD00131B | Sodium channel protein type 2 subunit alpha | 1 |
| 30108836 | 10.1039/C7MD00131B | Sodium channel protein type 5 subunit alpha | 1 |
| 30108836 | 10.1039/C7MD00131B | Sodium channel protein type 8 subunit alpha | 1 |
| 30108836 | 10.1039/C7MD00131B | Sodium channel protein type 9 subunit alpha | 1 |
| 30108836 | 10.1039/C7MD00131B | Sodium channel protein type 10 subunit alpha | 1 |
| 30108836 | 10.1039/C7MD00131B | Cytochrome P450 2C9 | 1 |
| 30108836 | 10.1039/C7MD00131B | Cytochrome P450 3A4 | 1 |
| 30108836 | 10.1039/C7MD00131B | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine