Compound Detail
CHEMBL5085069
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CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CC(C)C)[C@H](C)O)[C@@H](C)CC)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)[C@H](C)O)[C@H](C)O)[C@H](C)O
Basic Information
| ChEMBL ID | CHEMBL5085069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVXFXYAWHLXJOD-HSGHIKGASA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
3416.0
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.25
Kd 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Spike glycoprotein CHEMBL4662936 | Kd | 7.51 | 7.51 | 31.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.25 | 5.1867 | 5570.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Spike glycoprotein | Kd | = | 31.0 | nM | 7.51 | Binding affinity to SARS-CoV-2 spike protein receptor-binding domain by biolayer... | 34624194 |
| SARS-CoV-2 | IC50 | = | 5570.0 | nM | 5.25 | Antiviral activity against SARS-CoV-2 B.1.1.7 variant assessed as neutralization... | 34624194 |
| SARS-CoV-2 | IC50 | = | 6560.0 | nM | 5.18 | Antiviral activity against SARS-CoV-2 assessed as neutralization viral infection... | 34624194 |
| SARS-CoV-2 | IC50 | = | 7370.0 | nM | 5.13 | Antiviral activity against SARS-CoV-2 B.1.351 variant assessed as neutralization... | 34624194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34624194 | 10.1021/acs.jmedchem.1c00655 | SARS-CoV-2 | 3 |
| 34624194 | 10.1021/acs.jmedchem.1c00655 | Spike glycoprotein | 1 |
| 34624194 | 10.1021/acs.jmedchem.1c00655 | Unchecked | 1 |
| 34624194 | 10.1021/acs.jmedchem.1c00655 | Vero | 1 |
Data from ChEMBL 36 via Core Engine