Compound Detail
CHEMBL5267356
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CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5267356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWBQMVUCCVWDEJ-PGTXEGAYSA-N |
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
630.8
MW (Da)
3.15
ALogP
8
HBA
4
HBD
161.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.82
EC50 3 meas. best 5.54
Ki 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.82 | 6.82 | 150.0 | 3 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.54 | 5.54 | 2880.0 | 2 |
| SARS-CoV CHEMBL4303836 | EC50 | 5.54 | 5.54 | 2883.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 58.0 | nM | 7.24 | Binding affinity to SARS CoV Main protease incubated for 20 mins by reverse-phas... | 34798775 |
| Replicase polyprotein 1ab | IC50 | = | 151.0 | nM | 6.82 | Inhibition of N-terminal GST-tagged SARS-CoV-2 3CL protease expressed in Escheri... | 36169610 |
| Replicase polyprotein 1ab | IC50 | = | 151.0 | nM | 6.82 | Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 pepti... | 34798775 |
| Replicase polyprotein 1ab | IC50 | = | 150.0 | nM | 6.82 | Inhibition of N-terminal GST-tagged SARS-CoV-2 Main protease expressed in Escher... | 37244162 |
| SARS-CoV-2 | EC50 | = | 2880.0 | nM | 5.54 | Antiviral activity against SARS-CoV-2 2019-nCoV/USA_WA1/2020 infected in African... | 36169610 |
| SARS-CoV | EC50 | = | 2883.0 | nM | 5.54 | Antiviral activity against SARS CoV 2019-nCoV/USA_WA1/2020 infected in African g... | 34798775 |
| SARS-CoV-2 | EC50 | = | 2880.0 | nM | 5.54 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 37659195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Replicase polyprotein 1ab | 1 |
| 36169610 | 10.1021/acs.jmedchem.2c01005 | SARS-CoV-2 | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Replicase polyprotein 1ab | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Unchecked | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | SARS-CoV | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | Replicase polyprotein 1ab | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | Replicase polyprotein 1ab | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine