Compound Detail
CHEMBL512079
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Basic Information
| ChEMBL ID | CHEMBL512079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUXLKOATKUTQHW-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
305.3
MW (Da)
2.59
ALogP
6
HBA
1
HBD
82.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.05
EC50 1 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.48 | 5.12 | 3300.0 | 2 |
| Rattus norvegicus CHEMBL376 | EC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human recombinant CYP1A2 | 19341281 |
| Cytochrome P450 2D6 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of human recombinant CYP2D6 | 19341281 |
| Sodium channel protein type 8 subunit alpha | IC50 | = | 660.0 | nM | 6.18 | Inhibition of human Nav1.6 expressed in HEK293 cells assessed as change in membr... | 19341281 |
| Cytochrome P450 3A4 | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of human recombinant CYP3A4 | 19341281 |
| Unchecked | IC50 | = | 3300.0 | nM | 5.48 | Displacement of [3H]BW202W92 from voltage-gated sodium channel in Wistar rat for... | 19341281 |
| Unchecked | IC50 | = | 17500.0 | nM | 4.76 | Inhibition of voltage-gated sodium channel in Wistar rat forebrain synaptosomes ... | 19341281 |
| Rattus norvegicus | EC50 | = | 35000.0 | nM | 4.46 | Neuroprotective activity in oxygen/glucose deprivation-induced Wistar rat hippoc... | 24601592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19341281 | 10.1021/jm801180p | Sodium channel protein type 8 subunit alpha | 5 |
| 19341281 | 10.1021/jm801180p | Sodium channel protein type 2 subunit alpha | 4 |
| 19341281 | 10.1021/jm801180p | Unchecked | 3 |
| 19341281 | 10.1021/jm801180p | Hippocampus | 1 |
| 19341281 | 10.1021/jm801180p | Cytochrome P450 1A2 | 1 |
| 19341281 | 10.1021/jm801180p | Cytochrome P450 2D6 | 1 |
| 19341281 | 10.1021/jm801180p | Cytochrome P450 3A4 | 1 |
| 19341281 | 10.1021/jm801180p | Sodium channel protein type 1 subunit alpha | 1 |
| 19341281 | 10.1021/jm801180p | Sodium channel protein type 5 subunit alpha | 1 |
| 19341281 | 10.1021/jm801180p | Sodium channel protein type 9 subunit alpha | 1 |
| 19341281 | 10.1021/jm801180p | Sodium channel protein type 3 subunit alpha | 1 |
| 19341281 | 10.1021/jm801180p | Sodium channel protein type 10 subunit alpha | 1 |
| 19341281 | 10.1021/jm801180p | Sodium channel protein type 4 subunit alpha | 1 |
| 19341281 | 10.1021/jm801180p | NON-PROTEIN TARGET | 1 |
| 24601592 | 10.1021/jm401881q | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine