Compound Detail
CHEMBL5085021
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CC(C)C[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](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=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(N)=O)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 | CHEMBL5085021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEQFZSRNLOMEGR-ACEGBTHOSA-N |
7
Targets
8
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
3631.4
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.23
EC50 1 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 8.23 | 7.865 | 5.9 | 2 |
| Sodium channel protein type 9 subunit alpha CHEMBL3312 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 6.53 | 6.53 | 294.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 5.93 | 5.93 | 1185.0 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 5.75 | 5.75 | 1765.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 400.0 | nM | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Sodium channel protein type 9 subunit alpha | 3 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Unchecked | 2 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Mast cell | 2 |
| 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