Compound Detail
CHEMBL2164042
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Basic Information
| ChEMBL ID | CHEMBL2164042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLMWTINNGMAPSE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
11
PK Parameters
11
Publications
0
Known Names
Molecular Properties
474.4
MW (Da)
3.57
ALogP
5
HBA
1
HBD
84.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 6.89 | 6.5 | 130.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 996.26 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 189.76 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 180.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 28.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 90.0 | nM | Rattus norvegicus |
| F | 6.0 | % | Rattus norvegicus |
| Fu | 0.18 | - | Rattus norvegicus |
| T1/2 | 0.4 | hr | Rattus norvegicus |
| T1/2 | 8.1 | hr | Rattus norvegicus |
| Tmax | 0.4 | 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 | = | 130.0 | nM | 6.89 | Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... | 22770500 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 780.0 | nM | 6.11 | Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... | 22770500 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 24000.0 | nM | 4.62 | Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay | 22770500 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22770500 | 10.1021/jm300623u | Rattus norvegicus | 9 |
| 22770500 | 10.1021/jm300623u | Unchecked | 2 |
| 22770500 | 10.1021/jm300623u | Liver microsomes | 2 |
| 22770500 | 10.1021/jm300623u | Sodium channel protein type 9 subunit alpha | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 22770500 | 10.1021/jm300623u | Sodium channel protein type 2 subunit alpha | 1 |
| 22770500 | 10.1021/jm300623u | No relevant target | 1 |
| 22770500 | 10.1021/jm300623u | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22770500 | 10.1021/jm300623u | Sodium channel protein type 5 subunit alpha | 1 |
| 22770500 | 10.1021/jm300623u | Caco-2 | 1 |
| 22770500 | 10.1021/jm300623u | Plasma | 1 |
Data from ChEMBL 36 via Core Engine