Compound Detail
CHEMBL5174138
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CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5174138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYNQEXRMUZGFQO-VFPJVFCJSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
566.7
MW (Da)
3.29
ALogP
5
HBA
4
HBD
133.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.78
IC50 1 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.83 | 5.83 | 1497.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.78 | 5.78 | 1670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 1497.0 | nM | 5.83 | Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) c... | 35635946 |
| SARS-CoV-2 | EC50 | = | 1670.0 | nM | 5.78 | Antiviral activity against SARS-CoV-2 WIV04 infected in African green monkey Ver... | 35635946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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