Compound Detail
CHEMBL4276813
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Basic Information
| ChEMBL ID | CHEMBL4276813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOYPCMZEMYSCQC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
9
PK Parameters
12
Publications
0
Known Names
Molecular Properties
465.9
MW (Da)
4.47
ALogP
7
HBA
1
HBD
90.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 3 subunit alpha CHEMBL5163 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Sodium channel protein type 1 subunit alpha CHEMBL1845 | IC50 | 6.34 | 6.34 | 455.0 | 1 |
| Sodium channel protein type 2 subunit alpha CHEMBL4187 | IC50 | 5.56 | 5.56 | 2760.0 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Sodium channel protein type 10 subunit alpha CHEMBL5451 | IC50 | 4.82 | 4.82 | 15100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 2.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 32.0 | mL.min-1.g-1 | Macaca fascicularis |
| F | 73.0 | % | Rattus norvegicus |
| Fu | 0.00024 | - | Rattus norvegicus |
| T1/2 | 7.0 | hr | Rattus norvegicus |
| Vd | 1.0 | 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 | = | 22.0 | nM | 7.66 | Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method | 30108836 |
| Sodium channel protein type 1 subunit alpha | IC50 | = | 455.0 | nM | 6.34 | Inhibition of human NaV1.1 | 30108836 |
| Sodium channel protein type 2 subunit alpha | IC50 | = | 2760.0 | nM | 5.56 | Inhibition of human NaV1.2 | 30108836 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of human NaV1.7 | 30108836 |
| Sodium channel protein type 10 subunit alpha | IC50 | = | 15100.0 | nM | 4.82 | Inhibition of human NaV1.8 | 30108836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108836 | 10.1039/C7MD00131B | ADMET | 6 |
| 30108836 | 10.1039/C7MD00131B | Unchecked | 5 |
| 30108836 | 10.1039/C7MD00131B | Rattus norvegicus | 4 |
| 30108836 | 10.1039/C7MD00131B | No relevant target | 3 |
| 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 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