Compound Detail
CHEMBL503461
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CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL503461 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MLQKNFBXQZTRNM-AMVDFXKXSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1408.7
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
Ki 1 meas. best 5.05
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 158.49 | nM | 6.8 | Inhibition of [3H]NE uptake at human NET EL2 chimera mutant expressed in african... | 17428804 |
| Unchecked | Ki | = | 9000.0 | nM | 5.05 | Inhibition of Dengue Virus 2 NS2B-NS3 protease using Benzoyl-Nle-Lys-Arg-Arg-AMC... | 22780881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17428804 | 10.1074/jbc.m610813200 | Sodium-dependent noradrenaline transporter | 30 |
| 22780881 | 10.1021/jm300655h | Unchecked | 2 |
| 17428804 | 10.1074/jbc.m610813200 | Unchecked | 1 |
| 17428804 | 10.1074/jbc.m610813200 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine