Compound Detail
CHEMBL3427167
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
Basic Information
| ChEMBL ID | CHEMBL3427167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFRZKNOAEKYJPI-IHPCNDPISA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
1.19
ALogP
6
HBA
4
HBD
142.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.96
IC50 2 meas. best 7.35
Ki 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.34 | 5.34 | 4610.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 36.0 | nM | 7.44 | Binding affinity to C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 Ma... | 36169610 |
| Replicase polyprotein 1ab | IC50 | = | 45.0 | nM | 7.35 | Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 Main pro... | 36169610 |
| NON-PROTEIN TARGET | EC50 | = | 1100.0 | nM | 5.96 | Antiviral activity against Norovirus infected in human HG23 cells | 25761614 |
| Unchecked | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of Norovirus recombinant 3CL protease using Edans-EPDFHLQGPEDLAK-Dabc... | 25761614 |
| SARS-CoV-2 | EC50 | = | 4610.0 | nM | 5.34 | Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in African green mon... | 36169610 |
| SARS-CoV-2 | EC50 | = | 4610.0 | nM | 5.34 | Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in Vero E6 cells ass... | 37244162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Replicase polyprotein 1ab | 2 |
| 25761614 | 10.1021/jm5019934 | Unchecked | 1 |
| 25761614 | 10.1021/jm5019934 | NON-PROTEIN TARGET | 1 |
| 36169610 | 10.1021/acs.jmedchem.2c01005 | SARS-CoV-2 | 1 |
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Unchecked | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine