Compound Detail
CHEMBL5439916
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N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL5439916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJUQEKOTVDZYMN-RABCQHRBSA-N |
3
Targets
3
Activities
2
Assay Types
16
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
1.78
ALogP
5
HBA
3
HBD
131.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.37
IC50 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.37 | 7.37 | 43.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Human coronavirus OC43 CHEMBL5209665 | EC50 | 6.95 | 6.95 | 112.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 251.22 | ng.hr.mL-1 | Mus musculus |
| AUC | 1534.66 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 215.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 17.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 19.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 455.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 51.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 17.8 | mL.min-1.kg-1 | Homo sapiens |
| CL | 92.2 | mL.min-1.kg-1 | Mus musculus |
| CL | 62.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1160.0 | nM | Mus musculus |
| Cmax | 3470.0 | nM | Rattus norvegicus |
| F | 14.2 | % | Mus musculus |
| F | 57.6 | % | Rattus norvegicus |
| T1/2 | 0.188 | hr | Mus musculus |
| T1/2 | 0.378 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 43.0 | nM | 7.37 | Antiviral activity against SARS-CoV-2 infected in human Vero cells assessed as r... | 37182612 |
| Replicase polyprotein 1ab | IC50 | = | 47.0 | nM | 7.33 | Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by subst... | 37182612 |
| Human coronavirus OC43 | EC50 | = | 112.0 | nM | 6.95 | Antiviral activity against HCoV-OC43 infected in human MRC5 cells assessed as re... | 37182612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37182612 | 10.1016/j.bmcl.2023.129324 | ADMET | 21 |
| 37182612 | 10.1016/j.bmcl.2023.129324 | Replicase polyprotein 1ab | 1 |
| 37182612 | 10.1016/j.bmcl.2023.129324 | Human coronavirus OC43 | 1 |
| 37182612 | 10.1016/j.bmcl.2023.129324 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine