Compound Detail
CHEMBL3657939
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(NS(=O)(=O)N1CCOCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
Basic Information
| ChEMBL ID | CHEMBL3657939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEYOMPPOEBPYPT-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
3.61
ALogP
5
HBA
1
HBD
84.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha CHEMBL3585 | IC50 | 8.64 | 7.8 | 2.3 | 2 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 7.85 | 7.405 | 14.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 12.0 | 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 | = | 2.3 | nM | 8.64 | Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liq... | 33682420 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 5.0 | nM | 8.3 | Radioligand Binding Assay: Radioligand Binding Studies: Saturation experiments. ... | - |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 14.0 | nM | 7.85 | Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... | - |
| Sodium channel protein type 7 subunit alpha | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in prese... | 33682420 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 110.0 | nM | 6.96 | 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