Compound Detail
CHEMBL5591613
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CCOC(=O)[C@@H]1CC[C@H](NCc2ccc(-c3cccc([C@@H](C)NC(=O)c4cc(NC5CNC5)ccc4C)c3)s2)C1
Basic Information
| ChEMBL ID | CHEMBL5591613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYLWGUGHCJKMOR-SDUSCBPUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
560.8
MW (Da)
5.42
ALogP
7
HBA
4
HBD
91.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 490.0 | nM | 6.31 | Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residue... | 39102360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39102360 | 10.1021/acs.jmedchem.4c00378 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine