Compound Detail
CHEMBL3797498
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Basic Information
| ChEMBL ID | CHEMBL3797498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPGAGCSEOOCHRH-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
4.01
ALogP
4
HBA
0
HBD
54.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 6.48 | 6.0433 | 330.0 | 3 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 63.33 | mL.min-1.kg-1 | Homo sapiens |
| CL | 228.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 28.0 | % | Rattus norvegicus |
| T1/2 | 1.3 | 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 | = | 330.0 | nM | 6.48 | Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding... | 27015369 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 1490.0 | nM | 5.83 | FLIPR Assay: Two days prior to the experiment, frozen HEK293 cells stably expres... | - |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated f... | 27015369 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp m... | 27015369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27015369 | 10.1021/acs.jmedchem.6b00063 | Sodium channel protein type 9 subunit alpha | 3 |
| 27015369 | 10.1021/acs.jmedchem.6b00063 | Liver microsome | 2 |
| 27015369 | 10.1021/acs.jmedchem.6b00063 | Rattus norvegicus | 2 |
| 27015369 | 10.1021/acs.jmedchem.6b00063 | Sodium channel protein type 5 subunit alpha | 1 |
| 27015369 | 10.1021/acs.jmedchem.6b00063 | MDCK | 1 |
| 27015369 | 10.1021/acs.jmedchem.6b00063 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine