Compound Detail
CHEMBL5086606
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CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[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](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
Basic Information
| ChEMBL ID | CHEMBL5086606 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBRFNDOAJUJERL-DKYXKWCLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
3524.3
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 4.99 | 4.99 | 10330.0 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 4.82 | 4.82 | 15210.0 | 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 | = | 74.0 | nM | 7.13 | Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV... | 34931831 |
| Sodium channel protein type 8 subunit alpha | IC50 | = | 10330.0 | nM | 4.99 | Inhibition of human Nav1.6 stably expressed in cells with train pulses to -20 mV... | 34931831 |
| Sodium channel protein type 4 subunit alpha | IC50 | = | 15210.0 | nM | 4.82 | Inhibition of human Nav1.4 stably expressed in cells with train pulses to -20 mV... | 34931831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Sodium channel protein type 9 subunit alpha | 1 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Sodium channel protein type 4 subunit alpha | 1 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Sodium channel protein type 8 subunit alpha | 1 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine