Compound Detail
CHEMBL4276884
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Basic Information
| ChEMBL ID | CHEMBL4276884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUXRUQOEFBOTGF-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
4
PK Parameters
15
Publications
0
Known Names
Molecular Properties
509.9
MW (Da)
4.57
ALogP
6
HBA
2
HBD
97.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 3 subunit alpha CHEMBL5163 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Sodium channel protein type 1 subunit alpha CHEMBL1845 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 6.54 | 6.54 | 289.0 | 1 |
| Sodium channel protein type 2 subunit alpha CHEMBL4187 | IC50 | 6.37 | 6.37 | 429.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| Sodium channel protein type 10 subunit alpha CHEMBL5451 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.8 | 4.8 | 15800.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.75 | 4.75 | 17700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 3.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 58.0 | % | Rattus norvegicus |
| Vd | 1.1 | 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 3 subunit alpha | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method | 30108836 |
| Sodium channel protein type 1 subunit alpha | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human NaV1.1 | 30108836 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 289.0 | nM | 6.54 | Inhibition of human NaV1.7 | 30108836 |
| Sodium channel protein type 2 subunit alpha | IC50 | = | 429.0 | nM | 6.37 | Inhibition of human NaV1.2 | 30108836 |
| Sodium channel protein type 8 subunit alpha | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of human NaV1.6 | 30108836 |
| Sodium channel protein type 10 subunit alpha | IC50 | = | 12400.0 | nM | 4.91 | Inhibition of human NaV1.8 | 30108836 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 15800.0 | nM | 4.8 | Inhibition of human NaV1.5 | 30108836 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 17700.0 | nM | 4.75 | Inhibition of human ERG | 30108836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108836 | 10.1039/C7MD00131B | Unchecked | 10 |
| 30108836 | 10.1039/C7MD00131B | Rattus norvegicus | 6 |
| 30108836 | 10.1039/C7MD00131B | ADMET | 5 |
| 30108836 | 10.1039/C7MD00131B | No relevant target | 3 |
| 30108836 | 10.1039/C7MD00131B | Tibial nerve | 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