Compound Detail
CHEMBL5205992
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CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL5205992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSPJDKCMFIPBAW-LJEYKDQBSA-M |
| Parent Compound | CHEMBL5222851 |
| Active Moiety | CHEMBL5222851 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
0.54
ALogP
7
HBA
5
HBD
171.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.47
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.47 | 5.47 | 3370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 30.0 | nM | 7.52 | Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia c... | 35779291 |
| SARS-CoV-2 | EC50 | = | 3370.0 | nM | 5.47 | Antiviral activity against SARS-CoV2 infected in African green monkey Vero E6 ce... | 35779291 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35779291 | 10.1016/j.ejmech.2022.114570 | Replicase polyprotein 1ab | 2 |
| 35779291 | 10.1016/j.ejmech.2022.114570 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine