Compound Detail
CHEMBL4527346
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Basic Information
| ChEMBL ID | CHEMBL4527346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGPYCSZDDXUPFB-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
4.09
ALogP
4
HBA
1
HBD
68.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 8.1 | 7.3467 | 8.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.11 | 6.085 | 77.0 | 2 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.002 | - | Homo sapiens |
| Fu | 0.004 | - | 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 | = | 8.0 | nM | 8.1 | Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holdi... | 30576602 |
| Unchecked | IC50 | = | 77.0 | nM | 7.11 | Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi... | - |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 104.0 | nM | 6.98 | Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV ho... | 30576602 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 109.0 | nM | 6.96 | Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... | - |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho... | 30576602 |
| Unchecked | IC50 | = | 8718.0 | nM | 5.06 | Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30576602 | 10.1021/acs.jmedchem.8b01550 | ADMET | 8 |
| 30576602 | 10.1021/acs.jmedchem.8b01550 | Sodium channel protein type 9 subunit alpha | 2 |
| 30576602 | 10.1021/acs.jmedchem.8b01550 | No relevant target | 2 |
| 30576602 | 10.1021/acs.jmedchem.8b01550 | Cytochrome P450 2B6 | 2 |
| 30576602 | 10.1021/acs.jmedchem.8b01550 | Cytochrome P450 2C8 | 2 |
| 30576602 | 10.1021/acs.jmedchem.8b01550 | Cytochrome P450 2C9 | 2 |
| 30576602 | 10.1021/acs.jmedchem.8b01550 | Cytochrome P450 2C19 | 2 |
| 30576602 | 10.1021/acs.jmedchem.8b01550 | Cytochrome P450 2D6 | 2 |
| 30576602 | 10.1021/acs.jmedchem.8b01550 | Cytochrome P450 3A4 | 2 |
| 30576602 | 10.1021/acs.jmedchem.8b01550 | Sodium channel protein type 5 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine