Molecule Details
| InChIKey | QMPBBNUOBOFBFS-UHFFFAOYSA-N |
|---|---|
| Compound Name | Ensitrelvir |
| Canonical SMILES | Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 2 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.74 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB18834 |
|---|---|
| Drug Name | Ensitrelvir |
| CAS Number | 2647530-73-0 |
| Groups | investigational |
| ATC Codes | J05AE16 |
| Description | Ensitrelvir is under investigation in clinical trial NCT05605093 (Strategies and Treatments for Respiratory Infections & Viral Emergencies (STRIVE): Shionogi Protease Inhibitor (Ensitrelvir)). |
Categories: Antiinfectives for Systemic Use Antiviral Agents Antivirals for Systemic Use Direct Acting Antivirals Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Protease Inhibitors Pyrazoles
Cross-references: BindingDB: 513874 CHEMBL5183847 ChemSpider: 115007411 PDB: 7YY Wikipedia: Ensitrelvir
Target Activities (2)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P0DTD1 | rep | Severe acute respiratory syndrome coronavirus 2 | Pathogen | PF13087 PF16251 PF11501 PF12379 PF12124 PF11633 PF06471 PF06460 PF09401 PF20631 PF20633 PF20632 PF19215 PF19216 PF19219 PF19211 PF19218 PF16348 PF19217 PF19213 PF08716 PF08717 PF08710 PF08715 PF06478 PF01661 PF05409 PF00680 | 8.0 | IC50 | ChEMBL;BindingDB |
| P0DTC1 | Severe acute respiratory syndrome coronavirus 2 | Pathogen | PF16251 PF11501 PF12379 PF12124 PF11633 PF09401 PF19211 PF19218 PF16348 PF19217 PF19213 PF08716 PF08717 PF08710 PF08715 PF01661 PF05409 | 7.5 | IC50 | BindingDB |