Compound Detail
CHEMBL5185160
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COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
Basic Information
| ChEMBL ID | CHEMBL5185160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUUOVSLHZXGIKO-BXWFABGCSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
2.25
ALogP
5
HBA
4
HBD
136.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
EC50 3 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.89 | 7.89 | 13.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.64 | 5.9267 | 230.0 | 3 |
| Procathepsin L CHEMBL3837 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 13.0 | nM | 7.89 | Inhibition of SARS-CoV-2 3CL protease by FRET assay | 34778773 |
| Replicase polyprotein 1ab | IC50 | = | 13.0 | nM | 7.89 | Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay | 38048696 |
| SARS-CoV-2 | EC50 | = | 230.0 | nM | 6.64 | Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... | 34778773 |
| Procathepsin L | IC50 | = | 640.0 | nM | 6.19 | Inhibition of human cathepsin L | 34778773 |
| Cathepsin S | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human cathepsin S | 34778773 |
| SARS-CoV-2 | EC50 | = | 2700.0 | nM | 5.57 | Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... | 34778773 |
| SARS-CoV-2 | EC50 | = | 2700.0 | nM | 5.57 | Antiviral activity against SARS-CoV-2 Canada/Vido 01/2020 infected in African gr... | 38048696 |
| Cathepsin B | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of human cathepsin B | 34778773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34778773 | 10.1039/D1MD00247C | Unchecked | 3 |
| 34778773 | 10.1039/D1MD00247C | Replicase polyprotein 1ab | 3 |
| 34778773 | 10.1039/D1MD00247C | SARS-CoV-2 | 2 |
| 34778773 | 10.1039/D1MD00247C | Vero C1008 | 2 |
| 34778773 | 10.1039/D1MD00247C | A549 | 2 |
| 34778773 | 10.1039/D1MD00247C | Procathepsin L | 2 |
| 34778773 | 10.1039/D1MD00247C | Cathepsin B | 2 |
| 34778773 | 10.1039/D1MD00247C | Cathepsin S | 2 |
| 34778773 | 10.1039/D1MD00247C | No relevant target | 1 |
| 34778773 | 10.1039/D1MD00247C | ADMET | 1 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | Replicase polyprotein 1ab | 1 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine