Compound Detail
CHEMBL2164371
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Basic Information
| ChEMBL ID | CHEMBL2164371 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICGMZCVSHDKQTE-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
13
PK Parameters
20
Publications
0
Known Names
Molecular Properties
434.4
MW (Da)
3.58
ALogP
4
HBA
1
HBD
67.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 6.43 | 5.985 | 370.0 | 4 |
| Sodium channel protein type 9 subunit alpha CHEMBL3312 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 738.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 477.85 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 30.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 14.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 600.0 | nM | Rattus norvegicus |
| F | 20.0 | % | Rattus norvegicus |
| Fu | 0.132 | - | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| Tmax | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 370.0 | nM | 6.43 | Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... | 22770500 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 410.0 | nM | 6.39 | Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... | 22770500 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of recombinant rat NaV1.7 alpha subunit expressed in HEK293 cells at ... | 22770500 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... | 22770500 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... | 22770500 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22770500 | 10.1021/jm300623u | Rattus norvegicus | 17 |
| 22770500 | 10.1021/jm300623u | Unchecked | 7 |
| 22770500 | 10.1021/jm300623u | Sodium channel protein type 9 subunit alpha | 7 |
| 22770500 | 10.1021/jm300623u | Liver microsomes | 6 |
| 22770500 | 10.1021/jm300623u | Voltage-gated inwardly rectifying potassium channel KCNH2 | 4 |
| 22770500 | 10.1021/jm300623u | No relevant target | 3 |
| 22770500 | 10.1021/jm300623u | Sodium channel protein type 5 subunit alpha | 3 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 22770500 | 10.1021/jm300623u | Plasma | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 22770500 | 10.1021/jm300623u | Sodium-dependent noradrenaline transporter | 1 |
| 22770500 | 10.1021/jm300623u | Alpha-2A adrenergic receptor | 1 |
| 22770500 | 10.1021/jm300623u | Beta-1 adrenergic receptor | 1 |
| 22770500 | 10.1021/jm300623u | Estrogen receptor | 1 |
| 22770500 | 10.1021/jm300623u | Histamine H1 receptor | 1 |
| 22770500 | 10.1021/jm300623u | Muscarinic acetylcholine receptor M2 | 1 |
| 22770500 | 10.1021/jm300623u | Mu-type opioid receptor | 1 |
| 22770500 | 10.1021/jm300623u | 5-hydroxytryptamine receptor 2A | 1 |
| 22770500 | 10.1021/jm300623u | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine