Compound Detail
CHEMBL5398423
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O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC2(CC2)CN1C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5398423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWQVFMMAZJYYHD-BZSNNMDCSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
1.39
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.18
IC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | EC50 | 6.18 | 6.18 | 660.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 25.0 | nM | 7.6 | Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichi... | 37561993 |
| Replicase polyprotein 1ab | EC50 | = | 660.0 | nM | 6.18 | Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cell... | 37561993 |
| SARS-CoV-2 | EC50 | = | 3600.0 | nM | 5.44 | Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in Vero E6 cells ass... | 37561993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37561993 | 10.1021/acs.jmedchem.3c00221 | Replicase polyprotein 1ab | 2 |
| 37561993 | 10.1021/acs.jmedchem.3c00221 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine