Compound Detail
CHEMBL4458532
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CC1(C)CCc2c(C(=O)N[C@H]3CN4C(=N)N[C@@H](CN5C(=O)CCC5=O)[C@@H]5NC(=N)N[C@@]54C3(O)O)cccc21
Basic Information
| ChEMBL ID | CHEMBL4458532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQHONDJJWBQSAN-GJFMVHJQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
-1.75
ALogP
7
HBA
8
HBD
194.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha CHEMBL3585 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha | IC50 | = | 44.0 | nM | 7.36 | Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology assay | 31012583 |
| Sodium channel protein type 8 subunit alpha | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of human Nav1.6 expressed in HEK293 cells by electrophysiology assay | 31012583 |
| Sodium channel protein type 4 subunit alpha | IC50 | = | 75000.0 | nM | 4.12 | Inhibition of human Nav1.4 expressed in HEK293 cells by electrophysiology assay | 31012583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Unchecked | 2 |
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Sodium channel protein type 7 subunit alpha | 1 |
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Sodium channel protein type 4 subunit alpha | 1 |
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Sodium channel protein type 8 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine