Compound Detail
CHEMBL2164037
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Basic Information
| ChEMBL ID | CHEMBL2164037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMLGSGMGTMYMQE-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
4.04
ALogP
5
HBA
1
HBD
80.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 6.8 | 5.73 | 160.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 97.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 37.0 | mL.min-1.g-1 | 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 | = | 160.0 | nM | 6.8 | Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... | 22770500 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3600.0 | nM | 5.44 | Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay | 22770500 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV hold... | 22770500 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 22000.0 | nM | 4.66 | 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 | Sodium channel protein type 9 subunit alpha | 3 |
| 22770500 | 10.1021/jm300623u | Liver microsomes | 2 |
| 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine