Compound Detail
CHEMBL5077268
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C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)Cc1cn(C)c2ccc(C(=O)OC)cc12
Basic Information
| ChEMBL ID | CHEMBL5077268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVGGPGCBYNYCBC-DEOSSOPVSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
4.41
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.4
Kd 1 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.4 | 5.05 | 4000.0 | 2 |
| Spike glycoprotein CHEMBL4662936 | Kd | 4.94 | 4.94 | 11410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 4000.0 | nM | 5.4 | Antiviral activity against Severe acute respiratory syndrome coronavirus 2 UC-10... | 34571172 |
| Spike glycoprotein | Kd | = | 11410.0 | nM | 4.94 | Binding affinity to CM5 sensor chip immobilized SARS-CoV-2 spike glycoprotein as... | 34571172 |
| SARS-CoV-2 | EC50 | = | 20000.0 | nM | 4.7 | Antiviral activity against Severe acute respiratory syndrome coronavirus 2 UC-10... | 34571172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34571172 | 10.1016/j.ejmech.2021.113863 | Unchecked | 2 |
| 34571172 | 10.1016/j.ejmech.2021.113863 | SARS-CoV-2 | 2 |
| 34571172 | 10.1016/j.ejmech.2021.113863 | Vero | 2 |
| 34571172 | 10.1016/j.ejmech.2021.113863 | Spike glycoprotein | 1 |
Data from ChEMBL 36 via Core Engine