Compound Detail
CHEMBL5197203
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COC(=O)/C=C/C(=O)NNC(=O)/C=C/c1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL5197203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTJUSHPRWLJPSE-MRDSBFLISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
3.22
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 94.0 | nM | 7.03 | Inhibition of SARS-CoV-2 PLpro | 36503248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36503248 | 10.1021/acs.jmedchem.2c00954 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine