Compound Detail
CHEMBL5180730
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
Basic Information
| ChEMBL ID | CHEMBL5180730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYTJDBYJYAWQKF-MPGHIAIKSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
1.86
ALogP
5
HBA
4
HBD
136.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.4
Ki 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 7.58 | 7.33 | 26.0 | 2 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.4 | 6.61 | 40.0 | 3 |
| Cathepsin S CHEMBL2954 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 26.0 | nM | 7.58 | SARS-CoV-2 Coronavirus 3C Protease FRET Assay: The proteolytic activity of the m... | - |
| Replicase polyprotein 1ab | IC50 | = | 40.0 | nM | 7.4 | Inhibition of SARS-CoV-2 3CL protease by FRET assay | 34778773 |
| Replicase polyprotein 1ab | IC50 | = | 57.0 | nM | 7.24 | Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay | 38048696 |
| Replicase polyprotein 1ab | Ki | = | 83.0 | nM | 7.08 | SARS-CoV-2 Coronavirus 3C Protease FRET Assay: The proteolytic activity of the m... | - |
| Cathepsin S | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human cathepsin S | 34778773 |
| Procathepsin L | IC50 | = | 1450.0 | nM | 5.84 | Inhibition of human cathepsin L | 34778773 |
| Replicase polyprotein 1ab | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of recombinant hexa-His tagged SARS-COV2 main protease expressed in E... | 37595260 |
| Cathepsin B | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of human cathepsin B | 34778773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Replicase polyprotein 1ab | 1 |
| 34778773 | 10.1039/D1MD00247C | SARS-CoV-2 | 1 |
| 37595260 | 10.1021/acs.jmedchem.3c00810 | Replicase polyprotein 1ab | 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