Compound Detail
CHEMBL3318150
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CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)Nc1ccccc1)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3318150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNKZEONOQHPXDA-PCSBBOSSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
3901.8
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Sodium channel protein type 2 subunit alpha CHEMBL3399 | IC50 | 8.52 | 8.52 | 3.0 | 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 | = | 0.8 | nM | 9.1 | Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding... | 25026046 |
| Sodium channel protein type 2 subunit alpha | IC50 | = | 3.0 | nM | 8.52 | Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding p... | 25026046 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25026046 | 10.1021/jm500687u | No relevant target | 2 |
| 25026046 | 10.1021/jm500687u | Sodium channel protein type 9 subunit alpha | 1 |
| 25026046 | 10.1021/jm500687u | Sodium channel protein type 2 subunit alpha | 1 |
| 25026046 | 10.1021/jm500687u | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine