Compound Detail
CHEMBL5082739
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O=C(NS(=O)(=O)C1COC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
Basic Information
| ChEMBL ID | CHEMBL5082739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYVCJPDYCCNDLJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
3.76
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha CHEMBL3585 | IC50 | 8.4 | 7.91 | 4.0 | 2 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 6.7 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha | IC50 | = | 4.0 | nM | 8.4 | Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liq... | 33682420 |
| Sodium channel protein type 7 subunit alpha | IC50 | = | 38.0 | nM | 7.42 | Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in prese... | 33682420 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 750.0 | nM | 6.12 | Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 1 hr in prese... | 33682420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33682420 | 10.1021/acs.jmedchem.1c00049 | Sodium channel protein type 7 subunit alpha | 3 |
| 33682420 | 10.1021/acs.jmedchem.1c00049 | ADMET | 2 |
| 33682420 | 10.1021/acs.jmedchem.1c00049 | Sodium channel protein type 5 subunit alpha | 1 |
| 33682420 | 10.1021/acs.jmedchem.1c00049 | No relevant target | 1 |
| 33682420 | 10.1021/acs.jmedchem.1c00049 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine