Compound Detail
CHEMBL5430984
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[2H]C([2H])(OC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])c1ccccc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL5430984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSPJDKCMFIPBAW-GPSJTLKISA-M |
| Parent Compound | CHEMBL5499714 |
| Active Moiety | CHEMBL5499714 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
0.54
ALogP
7
HBA
5
HBD
171.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 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 | 1 |
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 His-tagged SARS-CoV-2 Main protease BetaCoV/Wuhan/WIV04/2019 expre... | 37244162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37244162 | 10.1016/j.ejmech.2023.115491 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine