Compound Detail
CHEMBL5403340
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CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5403340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOQAFLAIHZHVOL-WCBJTDJXSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
0.46
ALogP
5
HBA
3
HBD
131.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.24
IC50 1 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.45 | 6.45 | 356.0 | 1 |
| Human coronavirus OC43 CHEMBL5209665 | EC50 | 5.24 | 5.24 | 5806.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 356.0 | nM | 6.45 | Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by subst... | 37182612 |
| Human coronavirus OC43 | EC50 | = | 5806.0 | nM | 5.24 | 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 | Replicase polyprotein 1ab | 1 |
| 37182612 | 10.1016/j.bmcl.2023.129324 | Human coronavirus OC43 | 1 |
Data from ChEMBL 36 via Core Engine