Compound Detail
CHEMBL5206532
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Basic Information
| ChEMBL ID | CHEMBL5206532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBKURSLDNAKNLU-INIZCTEOSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
446.8
MW (Da)
3.63
ALogP
4
HBA
1
HBD
52.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.58
IC50 2 meas. best 6.75
Ki 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.75 | 6.75 | 180.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Middle East respiratory syndrome-related coronavirus CHEMBL4296578 | EC50 | 5.58 | 5.58 | 2640.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.58 | 5.58 | 2640.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 180.0 | nM | 6.75 | Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as su... | 36475694 |
| Replicase polyprotein 1ab | IC50 | = | 180.0 | nM | 6.75 | Inhibition of recombinant N-terminal SARS-CoV-2 Main protease expressed in Esche... | 37244162 |
| Unchecked | Ki | = | 180.0 | nM | 6.75 | Binding affinity to MERS-CoV MPro assessed as inhibition constant | 37244162 |
| SARS-CoV-2 | EC50 | = | 2640.0 | nM | 5.58 | Antiviral activity against SARS-CoV-2 infected in Vero E6 cells preincubated for... | 36475694 |
| SARS-CoV-2 | EC50 | = | 2640.0 | nM | 5.58 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 37244162 |
| Middle East respiratory syndrome-related coronavirus | EC50 | = | 2640.0 | nM | 5.58 | Antiviral activity against MERS-CoV infected in Vero E6 cells assessed as reduct... | 37244162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36475694 | 10.1021/acs.jmedchem.2c01716 | Replicase polyprotein 1ab | 5 |
| 36475694 | 10.1021/acs.jmedchem.2c01716 | SARS-CoV-2 | 1 |
| 36475694 | 10.1021/acs.jmedchem.2c01716 | Vero C1008 | 1 |
| 36475694 | 10.1021/acs.jmedchem.2c01716 | Cathepsin B | 1 |
| 36475694 | 10.1021/acs.jmedchem.2c01716 | Cathepsin F | 1 |
| 36475694 | 10.1021/acs.jmedchem.2c01716 | Cathepsin K | 1 |
| 36475694 | 10.1021/acs.jmedchem.2c01716 | Procathepsin L | 1 |
| 36475694 | 10.1021/acs.jmedchem.2c01716 | Caspase-3 | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | SARS-CoV-2 | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | Replicase polyprotein 1ab | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | Middle East respiratory syndrome-related coronavirus | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine