Compound Detail
CHEMBL3884779
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CC(C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
Basic Information
| ChEMBL ID | CHEMBL3884779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTTNEDBRSCCYES-MEFUKOJESA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
1.44
ALogP
4
HBA
3
HBD
104.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.25
EC50 1 meas. best 4.78
Ki 1 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.41 | 5.41 | 3880.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.25 | 5.25 | 5680.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.16 | 5.16 | 6928.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.78 | 4.78 | 16740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 3880.0 | nM | 5.41 | Inhibition of EV71 protease 3C expressed in Escherichia coli BL21 using substrat... | 27614190 |
| Unchecked | IC50 | = | 5680.0 | nM | 5.25 | Inhibition of EV71 protease 3C expressed in Escherichia coli BL21 using substrat... | 27614190 |
| Replicase polyprotein 1ab | IC50 | = | 6928.0 | nM | 5.16 | Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) c... | 35635946 |
| NON-PROTEIN TARGET | EC50 | = | 16740.0 | nM | 4.78 | Antiviral activity against EV71 FY pseudotype virus infected in human rhabdomyos... | 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 | Replicase polyprotein 1ab | 1 |
| 35635946 | 10.1016/j.ejmech.2022.114458 | A549 | 1 |
| 35635946 | 10.1016/j.ejmech.2022.114458 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine