Compound Detail
CHEMBL4100176
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Basic Information
| ChEMBL ID | CHEMBL4100176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIBVIRHVUVVPBQ-UUYOSTAYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
447.0
MW (Da)
4.34
ALogP
7
HBA
2
HBD
92.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 7.03 | 6.235 | 94.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 5 subunit alpha | IC50 | = | 94.0 | nM | 7.03 | Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -... | 28818462 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -... | 28818462 |
| Cytochrome P450 3A4 | IC50 | = | 13700.0 | nM | 4.86 | Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect ... | 28818462 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28818462 | 10.1016/j.bmc.2017.08.012 | Sodium channel protein type 5 subunit alpha | 2 |
| 28818462 | 10.1016/j.bmc.2017.08.012 | No relevant target | 2 |
| 28818462 | 10.1016/j.bmc.2017.08.012 | Cytochrome P450 2C9 | 1 |
| 28818462 | 10.1016/j.bmc.2017.08.012 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine