Compound Detail
CHEMBL5591580
IBUZATRELVIR 🧪 Phase II
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🧪 Phase II
COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5591580 |
| Name | IBUZATRELVIR |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | WGNWEPPRWQKSKI-AIEDFZFUSA-N |
7
Targets
14
Activities
3
Assay Types
30
PK Parameters
20
Publications
2
Known Names
2
Indications
Molecular Properties
489.5
MW (Da)
1.07
ALogP
6
HBA
3
HBD
140.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Severe Acute Respiratory Syndrome COVID-19
Activity Summary
EC50 9 meas. best 7.76
IC50 4 meas. best 7.75
Ki 1 meas. best 8.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 8.61 | 8.61 | 2.5 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.76 | 7.0957 | 17.5 | 7 |
| Unchecked CHEMBL612545 | IC50 | 7.75 | 6.89 | 18.0 | 2 |
| Cathepsin K CHEMBL268 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Middle East respiratory syndrome-related coronavirus CHEMBL4296578 | EC50 | 6.8 | 6.8 | 158.0 | 1 |
| SARS-CoV CHEMBL4303836 | EC50 | 6.8 | 6.8 | 157.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 481.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 793.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2530.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 595.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 15000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 13400.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 500000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 565000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.12 | mL.min-1.g-1 | Homo sapiens |
| CL | 34.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.52 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.88 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 0.697 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 0.606 | ug.mL-1 | Rattus norvegicus |
| Cmax | 1.51 | ug.mL-1 | Macaca fascicularis |
| Cmax | 7.21 | ug.mL-1 | Rattus norvegicus |
| Cmax | 2.83 | ug.mL-1 | Rattus norvegicus |
| Cmax | 52.7 | ug.mL-1 | Rattus norvegicus |
| Cmax | 59.2 | ug.mL-1 | Rattus norvegicus |
| F | 21.9 | % | Rattus norvegicus |
| F | 29.2 | % | Macaca fascicularis |
| Fu | 0.857 | - | Rattus norvegicus |
| Fu | 0.121 | - | Macaca mulatta |
| Fu | 0.423 | - | Homo sapiens |
| T1/2 | 10.0 | hr | Rattus norvegicus |
| T1/2 | 2.77 | hr | Macaca fascicularis |
| Tmax | 0.29 | hr | Rattus norvegicus |
| Tmax | 0.38 | hr | Macaca fascicularis |
| Tmax | 2.7 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine