Compound Detail
CHEMBL3885329
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CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
Basic Information
| ChEMBL ID | CHEMBL3885329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGSZEJLOKWOQSW-VRXHGMAYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
1.83
ALogP
4
HBA
3
HBD
104.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.82
IC50 2 meas. best 6.49
Ki 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.49 | 6.49 | 321.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.82 | 5.82 | 1510.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.63 | 5.63 | 2360.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.56 | 5.56 | 2780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 321.0 | nM | 6.49 | Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) c... | 35635946 |
| SARS-CoV-2 | EC50 | = | 1510.0 | nM | 5.82 | Antiviral activity against SARS-CoV-2 WIV04 infected in African green monkey Ver... | 35635946 |
| Unchecked | Ki | = | 1900.0 | nM | 5.72 | Inhibition of EV71 protease 3C expressed in Escherichia coli BL21 using substrat... | 27614190 |
| NON-PROTEIN TARGET | EC50 | = | 2360.0 | nM | 5.63 | Antiviral activity against EV71 FY pseudotype virus infected in human rhabdomyos... | 27614190 |
| Unchecked | IC50 | = | 2780.0 | nM | 5.56 | Inhibition of EV71 protease 3C expressed in Escherichia coli BL21 using substrat... | 27614190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27614190 | 10.1016/j.ejmech.2016.08.064 | Unchecked | 2 |
| 27614190 | 10.1016/j.ejmech.2016.08.064 | NON-PROTEIN TARGET | 2 |
| 35635946 | 10.1016/j.ejmech.2022.114458 | SARS-CoV-2 | 2 |
| 35635946 | 10.1016/j.ejmech.2022.114458 | Replicase polyprotein 1ab | 1 |
| 35635946 | 10.1016/j.ejmech.2022.114458 | A549 | 1 |
| 35635946 | 10.1016/j.ejmech.2022.114458 | Vero | 1 |
Data from ChEMBL 36 via Core Engine