Compound Detail
CHEMBL5403045
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Basic Information
| ChEMBL ID | CHEMBL5403045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDRAWBMTIPBVCV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2009474 |
| Active Moiety | CHEMBL2009474 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
4.47
ALogP
10
HBA
2
HBD
106.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.39
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.39 | 5.39 | 4090.0 | 1 |
| Porcine epidemic diarrhea virus CHEMBL4888462 | EC50 | 5.25 | 5.25 | 5680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 30.0 | nM | 7.52 | Inhibition of SARS-CoV-2 Main protease | 38508325 |
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Inhibition of Porcine epidemic diarrhea virus Main protease | 38508325 |
| SARS-CoV-2 | EC50 | = | 4090.0 | nM | 5.39 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 38508325 |
| Porcine epidemic diarrhea virus | EC50 | = | 5680.0 | nM | 5.25 | Antiviral activity against Porcine epidemic diarrhea virus infected in African g... | 38508325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38508325 | 10.1016/j.bmcl.2024.129706 | Replicase polyprotein 1ab | 3 |
| 38508325 | 10.1016/j.bmcl.2024.129706 | Unchecked | 1 |
| 38508325 | 10.1016/j.bmcl.2024.129706 | Vero C1008 | 1 |
| 38508325 | 10.1016/j.bmcl.2024.129706 | SARS-CoV-2 | 1 |
| 38508325 | 10.1016/j.bmcl.2024.129706 | Porcine epidemic diarrhea virus | 1 |
| 38508325 | 10.1016/j.bmcl.2024.129706 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine