Compound Detail
CHEMBL5169661
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CN1CC(=O)N(C[C@@H]2NC(=N)N3C[C@H](NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(=N)N[C@@H]24)C1=O
Basic Information
| ChEMBL ID | CHEMBL5169661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNBVOMUGCJJLCL-LHXNNTKVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
-2.17
ALogP
8
HBA
8
HBD
206.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.47 | 4.47 | 34000.0 | 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 | = | 56.0 | nM | 7.25 | Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp e... | 36385936 |
| Sodium channel protein type 4 subunit alpha | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp e... | 36385936 |
| Unchecked | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of human Nav1.6 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