Compound Detail
CHEMBL5276875
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CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)OCc3ccccc3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5276875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVCYGQVRUNWVOI-VMXHOPILSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
1.49
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.43
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.6 | 7.435 | 25.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.43 | 6.0733 | 370.0 | 3 |
| Replicase polyprotein 1ab CHEMBL4523582 | EC50 | 5.96 | 5.96 | 1100.0 | 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 | IC50 | = | 54.0 | nM | 7.27 | Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli preincubate... | 36169610 |
| SARS-CoV-2 | EC50 | = | 370.0 | nM | 6.43 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 36169610 |
| SARS-CoV-2 | EC50 | = | 1060.0 | nM | 5.97 | Antiviral activity against SARS-CoV-2 infected in human Caco-2 cells expressing ... | 36169610 |
| Replicase polyprotein 1ab | EC50 | = | 1100.0 | nM | 5.96 | Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cell... | 37561993 |
| SARS-CoV-2 | EC50 | = | 1500.0 | nM | 5.82 | Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in Vero E6 cells ass... | 37561993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Replicase polyprotein 1ab | 2 |
| 36169610 | 10.1021/acs.jmedchem.2c01005 | SARS-CoV-2 | 2 |
| 37561993 | 10.1021/acs.jmedchem.3c00221 | Replicase polyprotein 1ab | 2 |
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Unchecked | 1 |
| 37561993 | 10.1021/acs.jmedchem.3c00221 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine