Compound Detail
CHEMBL5591434
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O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5591434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUWNIFLXDQDUPP-UIOOFZCWSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
533.0
MW (Da)
3.18
ALogP
4
HBA
5
HBD
123.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.62
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 7.3 | 7.3 | 50.2 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.62 | 5.354 | 2370.0 | 5 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.08 | 5.08 | 8350.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 50.25 | nM | 7.3 | Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipe... | 38232463 |
| SARS-CoV-2 | EC50 | = | 2370.0 | nM | 5.62 | Antiviral activity against SARS-CoV-2 Wuhan/WIV04/2020 infected in African green... | 38232463 |
| SARS-CoV-2 | EC50 | = | 3320.0 | nM | 5.48 | Antiviral activity against SARS-CoV-2 RG-2674 (Beta) infected in African green m... | 38232463 |
| SARS-CoV-2 | EC50 | = | 3460.0 | nM | 5.46 | Antiviral activity against SARS-CoV-2 NVDBB-2220 (Alpha) infected in African gre... | 38232463 |
| SARS-CoV-2 | EC50 | = | 5040.0 | nM | 5.3 | Antiviral activity against SARS-CoV-2 Omicron B1.1.529 infected in African green... | 38232463 |
| Replicase polyprotein 1ab | IC50 | = | 8350.53 | nM | 5.08 | Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-E... | 38232463 |
| SARS-CoV-2 | EC50 | = | 12270.0 | nM | 4.91 | 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