Compound Detail
CHEMBL5594341
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O=C(CCl)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5594341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYEUKAQPQWGZPP-UIOOFZCWSA-N |
3
Targets
7
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
517.0
MW (Da)
3.48
ALogP
3
HBA
4
HBD
103.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.16
IC50 2 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 8.5 | 8.5 | 3.2 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.16 | 6.428 | 70.0 | 5 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.14 | 6.14 | 730.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 45.0 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 0.6383 | hr | Homo sapiens |
| T1/2 | 0.3267 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 3.17 | nM | 8.5 | Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipe... | 38232463 |
| SARS-CoV-2 | EC50 | = | 70.0 | nM | 7.16 | Antiviral activity against SARS-CoV-2 RG-2674 (Beta) infected in African green m... | 38232463 |
| SARS-CoV-2 | EC50 | = | 90.0 | nM | 7.05 | Antiviral activity against SARS-CoV-2 Wuhan/WIV04/2020 infected in African green... | 38232463 |
| SARS-CoV-2 | EC50 | = | 680.0 | nM | 6.17 | Antiviral activity against SARS-CoV-2 NVDBB-2220 (Alpha) infected in African gre... | 38232463 |
| Replicase polyprotein 1ab | IC50 | = | 730.12 | nM | 6.14 | Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-E... | 38232463 |
| SARS-CoV-2 | EC50 | = | 1300.0 | nM | 5.89 | Antiviral activity against SARS-CoV-2 860-J1 (Delta) infected in African green m... | 38232463 |
| SARS-CoV-2 | EC50 | = | 1340.0 | nM | 5.87 | Antiviral activity against SARS-CoV-2 Omicron B1.1.529 infected in African green... | 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 | ADMET | 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