Compound Detail
CHEMBL5196922
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CCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL5196922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLVWMBFPIAQRHK-FGZHOGPDSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
2.89
ALogP
6
HBA
3
HBD
126.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.35 | 6.35 | 449.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 450.0 | nM | 6.35 | Inhibition of SARS-CoV-2 MPro | 33191083 |
| Replicase polyprotein 1ab | IC50 | = | 449.78 | nM | 6.35 | Inhibition of SARS-CoV-2 MPro | 33191083 |
| Replicase polyprotein 1ab | IC50 | = | 450.0 | nM | 6.35 | Inhibition of SARS-CoV-2 (BetaCoV/Wuhan/WIV04/2019) MPro expressed in Escherichi... | 33191083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33191083 | 10.1016/j.bmc.2020.115860 | Replicase polyprotein 1ab | 3 |
Data from ChEMBL 36 via Core Engine