Compound Detail
CHEMBL3617066
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N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3617066 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JVPKVUZEGMOKEC-FMSJUDGMSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1885.2
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.3
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL3616353 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL1914275 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL3312 | Kd | 6.54 | 6.54 | 290.0 | 1 |
| Sodium channel protein type 1 subunit alpha CHEMBL4523103 | Kd | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 5.0 | nM | 8.3 | Inhibition of mouse NaV1.2 channel by two-electrode voltage-clamp method | 25927480 |
| Sodium channel protein type 4 subunit alpha | IC50 | = | 90.0 | nM | 7.05 | Inhibition of mouse NaV1.4 channel by two-electrode voltage-clamp method | 25927480 |
| Sodium channel protein type 8 subunit alpha | IC50 | = | 240.0 | nM | 6.62 | Inhibition of mouse NaV1.6 channel by two-electrode voltage-clamp method | 25927480 |
| Sodium channel protein type 1 subunit alpha | Kd | = | 290.0 | nM | 6.54 | Inhibition of mouse NaV1.1 channel by two-electrode voltage-clamp method | 25927480 |
| Sodium channel protein type 9 subunit alpha | Kd | = | 290.0 | nM | 6.54 | Inhibition of rat NaV1.7 channel by two-electrode voltage-clamp method | 25927480 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25927480 | 10.1021/jm501981g | Sodium channel protein type 8 subunit alpha | 1 |
| 25927480 | 10.1021/jm501981g | Sodium channel protein type 4 subunit alpha | 1 |
| 25927480 | 10.1021/jm501981g | Unchecked | 1 |
| 25927480 | 10.1021/jm501981g | Sodium channel protein type 1 subunit alpha | 1 |
| 25927480 | 10.1021/jm501981g | Sodium channel protein type 9 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine