Compound Detail
CHEMBL5395482
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Basic Information
| ChEMBL ID | CHEMBL5395482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQFMLNUPNCXPRN-UHFFFAOYSA-N |
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
377.8
MW (Da)
4.26
ALogP
3
HBA
1
HBD
62.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.58
EC50 2 meas. best 6.96
Kd 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 8.58 | 7.2275 | 2.6 | 4 |
| Replicase polyprotein 1ab CHEMBL4523582 | Kd | 7.42 | 7.42 | 38.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| SARS-CoV CHEMBL4303836 | EC50 | 5.35 | 5.35 | 4470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 2.63 | nM | 8.58 | Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate mea... | 37659195 |
| Replicase polyprotein 1ab | Kd | = | 38.0 | nM | 7.42 | Binding affinity to SARS-CoV-2 Main protease assessed as dissociation constant b... | 38289623 |
| Replicase polyprotein 1ab | IC50 | = | 77.0 | nM | 7.11 | Inhibition of SARS-CoV-2 Main protease assessed as hydrolysis of quenched fluoro... | 38048696 |
| Replicase polyprotein 1ab | IC50 | = | 77.0 | nM | 7.11 | Inhibition of SARS CoV-2 main protease extracted from Escherichia coli BL21 (DE3... | 37944867 |
| SARS-CoV-2 | EC50 | = | 110.0 | nM | 6.96 | Antiviral activity against SARS-CoV-2 BetaCov/Belgium/GHB-03021/2020 infected in... | 37944867 |
| Replicase polyprotein 1ab | IC50 | = | 770.0 | nM | 6.11 | Inhibition of SARS-CoV-2 MPro | 37859715 |
| SARS-CoV | EC50 | = | 4470.0 | nM | 5.35 | Antiviral activity against SARS-CoV infected in african green monkey Vero E6 cel... | 37659195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37859715 | 10.1039/d3md00306j | Replicase polyprotein 1ab | 1 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | Replicase polyprotein 1ab | 1 |
| 38289623 | 10.1021/acs.jmedchem.3c02070 | Replicase polyprotein 1ab | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | SARS-CoV | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | Replicase polyprotein 1ab | 1 |
| 37944867 | 10.1016/j.bmcl.2023.129547 | Replicase polyprotein 1ab | 1 |
| 37944867 | 10.1016/j.bmcl.2023.129547 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine