Compound Detail
CHEMBL5088895
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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5088895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVBOVQZYZBAOSV-LSEJGAGWSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
3589.2
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.38
Kd 3 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Spike glycoprotein CHEMBL4662936 | Kd | 10.52 | 7.1933 | 0.0 | 3 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 7.38 | 6.2533 | 42.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Spike glycoprotein | Kd | = | 0.03 | nM | 10.52 | Binding affinity of SARS-COV2 S-RBD by BLI assay | 34328726 |
| SARS-CoV-2 | IC50 | = | 42.0 | nM | 7.38 | Antiviral activity against SARS-COV2 infected in Calu-3 cells incubated for 48 h... | 34328726 |
| SARS-CoV-2 | IC50 | = | 1900.0 | nM | 5.72 | Antiviral activity against SARS-COV2 infected in HT-1080 cells expressing ACE2 p... | 34328726 |
| SARS-CoV-2 | IC50 | = | 2200.0 | nM | 5.66 | Antiviral activity against SARS-COV2 infected in A549 cells expressing ACE2 prei... | 34328726 |
| Spike glycoprotein | Kd | = | 2200.0 | nM | 5.66 | Binding affinity to biotinylated recombinant SARS-COV2 S-RBD by SPR analysis | 34328726 |
| Spike glycoprotein | Kd | = | 4000.0 | nM | 5.4 | Inhibition of SARS-COV2 spike protein mediated infection of human ACE2 expressin... | 34328726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34328726 | 10.1021/acs.jmedchem.1c00477 | Spike glycoprotein | 3 |
| 34328726 | 10.1021/acs.jmedchem.1c00477 | SARS-CoV-2 | 3 |
Data from ChEMBL 36 via Core Engine