Compound Detail
CHEMBL5076349
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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](CCC(=O)O)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](CO)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](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
Basic Information
| ChEMBL ID | CHEMBL5076349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWQJOMJUQSWFOD-CIPWDXRLSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
3570.3
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.73
EC50 1 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL3312 | IC50 | 7.73 | 7.73 | 18.8 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 6.88 | 6.81 | 133.0 | 2 |
| Rattus norvegicus CHEMBL376 | EC50 | 5.79 | 5.79 | 1619.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1900.0 | nM | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 18.8 | nM | 7.73 | Inhibition of rat Nav1.7 stably expressed in cells with train pulses to -20 mV a... | 34931831 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 133.0 | nM | 6.88 | Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV... | 34931831 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 183.0 | nM | 6.74 | Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV... | 34931831 |
| Rattus norvegicus | EC50 | = | 1619.0 | nM | 5.79 | Antinociceptive activity against Sprague-Dawley rat model of thermal stimuli ind... | 34931831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Unchecked | 4 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Sodium channel protein type 9 subunit alpha | 3 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Rattus norvegicus | 2 |
| 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 | Sodium channel protein type 2 subunit alpha | 1 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Sodium channel protein type 5 subunit alpha | 1 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine