Compound Detail
CHEMBL4088581
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Basic Information
| ChEMBL ID | CHEMBL4088581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMPXOSBRSFKGPB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
419.9
MW (Da)
3.08
ALogP
7
HBA
3
HBD
96.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 15.0 | nM | 7.82 | Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as red... | 28234467 |
| Unchecked | IC50 | = | 21.0 | nM | 7.68 | Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi... | - |
| Cytochrome P450 3A4 | IC50 | = | 5900.0 | nM | 5.23 | 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 | 1 |
| 28234467 | 10.1021/acs.jmedchem.6b01918 | Sodium channel protein type 5 subunit alpha | 1 |
| 28234467 | 10.1021/acs.jmedchem.6b01918 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine