Compound Detail
CHEMBL5569237
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C=CC[C@H](NC(=O)CCl)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5569237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPBCEBQLGULQEC-SFTDATJTSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
490.0
MW (Da)
0.94
ALogP
5
HBA
4
HBD
115.6
PSA (Ų)
0.26
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.23
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 6.68 | 6.68 | 206.8 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.23 | 4.918 | 5900.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 206.78 | nM | 6.68 | Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipe... | 38232463 |
| SARS-CoV-2 | EC50 | = | 5900.0 | nM | 5.23 | Antiviral activity against SARS-CoV-2 RG-2674 (Beta) infected in African green m... | 38232463 |
| SARS-CoV-2 | EC50 | = | 10330.0 | nM | 4.99 | Antiviral activity against SARS-CoV-2 Wuhan/WIV04/2020 infected in African green... | 38232463 |
| SARS-CoV-2 | EC50 | = | 10720.0 | nM | 4.97 | Antiviral activity against SARS-CoV-2 NVDBB-2220 (Alpha) infected in African gre... | 38232463 |
| SARS-CoV-2 | EC50 | = | 13500.0 | nM | 4.87 | Antiviral activity against SARS-CoV-2 Omicron B1.1.529 infected in African green... | 38232463 |
| SARS-CoV-2 | EC50 | = | 29250.0 | nM | 4.53 | Antiviral activity against SARS-CoV-2 860-J1 (Delta) infected in African green m... | 38232463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38232463 | 10.1016/j.ejmech.2024.116128 | SARS-CoV-2 | 5 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Vero | 2 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Replicase polyprotein 1ab | 1 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Procathepsin L | 1 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Human coronavirus 229E | 1 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Human coronavirus OC43 | 1 |
Data from ChEMBL 36 via Core Engine