Compound Detail
CHEMBL5175322
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N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4ccc(C(F)(F)F)cc4)C(O)(O)[C@]23N1
Basic Information
| ChEMBL ID | CHEMBL5175322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMMWVSIVYGNFFJ-UPDUFCCMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
524.5
MW (Da)
-1.95
ALogP
7
HBA
8
HBD
194.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 4.0 | 4.0 | 100000.0 | 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 | = | 8100.0 | nM | 5.09 | Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp e... | 36385936 |
| Sodium channel protein type 4 subunit alpha | IC50 | = | 100000.0 | nM | 4.0 | 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