Compound Detail
CHEMBL3427168
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O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3427168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDHLZYPCVKECFG-ACRUOGEOSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
2.46
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.22
IC50 3 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.52 | 6.365 | 300.0 | 2 |
| Replicase polyprotein 1ab CHEMBL4523582 | EC50 | 6.11 | 6.11 | 770.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.92 | 5.545 | 1200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 56.0 | nM | 7.25 | Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichi... | 37561993 |
| NON-PROTEIN TARGET | EC50 | = | 60.0 | nM | 7.22 | Antiviral activity against Norovirus infected in human HG23 cells | 25761614 |
| Unchecked | IC50 | = | 300.0 | nM | 6.52 | Inhibition of Norovirus recombinant 3CL protease using Edans-EPDFHLQGPEDLAK-Dabc... | 25761614 |
| Unchecked | IC50 | = | 610.0 | nM | 6.21 | Inhibition of SARS CoV-2 main protease expressed in Escherichia coli BL21 (DE3) ... | 34118724 |
| Replicase polyprotein 1ab | EC50 | = | 770.0 | nM | 6.11 | Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cell... | 37561993 |
| SARS-CoV-2 | EC50 | = | 1200.0 | nM | 5.92 | Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... | 34118724 |
| SARS-CoV-2 | EC50 | = | 6700.0 | nM | 5.17 | Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in Vero E6 cells ass... | 37561993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34118724 | 10.1016/j.ejmech.2021.113584 | SARS-CoV-2 | 2 |
| 37561993 | 10.1021/acs.jmedchem.3c00221 | Replicase polyprotein 1ab | 2 |
| 25761614 | 10.1021/jm5019934 | Unchecked | 1 |
| 25761614 | 10.1021/jm5019934 | NON-PROTEIN TARGET | 1 |
| 34118724 | 10.1016/j.ejmech.2021.113584 | Unchecked | 1 |
| 34118724 | 10.1016/j.ejmech.2021.113584 | Vero C1008 | 1 |
| 37561993 | 10.1021/acs.jmedchem.3c00221 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine