Compound Detail
CHEMBL5197755
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CC1(C)CCOc2c(C(=O)N[C@H]3CN4C(=N)N[C@@H](CN5C(=O)CNC5=O)[C@@H]5NC(=N)N[C@@]54C3(O)O)cccc21
Basic Information
| ChEMBL ID | CHEMBL5197755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYIDVGBHOFGXRR-AJYHCQFMSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
-2.51
ALogP
8
HBA
9
HBD
215.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.11 | 4.11 | 77000.0 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 4.1 | 4.1 | 79000.0 | 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 | = | 85.0 | nM | 7.07 | Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp e... | 36385936 |
| Unchecked | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of human Nav1.6 expressed in HEK293 cells by whole cell patch clamp e... | 36385936 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 77000.0 | nM | 4.11 | Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp e... | 36385936 |
| Sodium channel protein type 4 subunit alpha | IC50 | = | 79000.0 | nM | 4.1 | Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp e... | 36385936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36385936 | 10.1021/acsmedchemlett.2c00378 | Sodium channel protein type 9 subunit alpha | 1 |
| 36385936 | 10.1021/acsmedchemlett.2c00378 | Sodium channel protein type 4 subunit alpha | 1 |
| 36385936 | 10.1021/acsmedchemlett.2c00378 | Sodium channel protein type 5 subunit alpha | 1 |
| 36385936 | 10.1021/acsmedchemlett.2c00378 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine