Compound Detail
CHEMBL5562905
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Cc1cccc2cc(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)[nH]c12
Basic Information
| ChEMBL ID | CHEMBL5562905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNSBAXPUIWITPW-ORECKGATSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
1.78
ALogP
4
HBA
3
HBD
111.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.89
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 20.0 | nM | 7.7 | Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Esch... | 38518735 |
| SARS-CoV-2 | EC50 | = | 1300.0 | nM | 5.89 | Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in human HeLa cells ... | 38518735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38518735 | 10.1016/j.bmc.2023.117577 | Replicase polyprotein 1ab | 1 |
| 38518735 | 10.1016/j.bmc.2023.117577 | SARS-CoV-2 | 1 |
| 38518735 | 10.1016/j.bmc.2023.117577 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine