Compound Detail
CHEMBL5274687
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COc1ccc(OC(C)C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5274687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDVUTHOMPYFSDW-IQHRTIQUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
1.30
ALogP
6
HBA
2
HBD
114.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.16 | 7.16 | 69.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 69.1 | nM | 7.16 | Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay | 34798775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine