Compound Detail
CHEMBL4092078
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
Basic Information
| ChEMBL ID | CHEMBL4092078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQNPGEXHLFHSFB-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
445.0
MW (Da)
4.02
ALogP
6
HBA
2
HBD
74.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 7.96 | 7.94 | 11.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL3414411 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.2 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as red... | 28234467 |
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi... | - |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 12.0 | nM | 7.92 | Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as red... | 28234467 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 51.0 | nM | 7.29 | Inhibition of recombinant mouse Nav1.7 expressed in HEK293 cells assessed as red... | 28234467 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as red... | 28234467 |
| Cytochrome P450 3A4 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human CYP3A4 assessed as inhibition of dealkylation | 28234467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28234467 | 10.1021/acs.jmedchem.6b01918 | Sodium channel protein type 9 subunit alpha | 3 |
| 28234467 | 10.1021/acs.jmedchem.6b01918 | Plasma | 3 |
| 28234467 | 10.1021/acs.jmedchem.6b01918 | No relevant target | 2 |
| 28234467 | 10.1021/acs.jmedchem.6b01918 | Sodium channel protein type 5 subunit alpha | 1 |
| 28234467 | 10.1021/acs.jmedchem.6b01918 | Cytochrome P450 3A4 | 1 |
| 28234467 | 10.1021/acs.jmedchem.6b01918 | Unchecked | 1 |
| 28234467 | 10.1021/acs.jmedchem.6b01918 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine