Compound Detail
CHEMBL5085659
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CC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CNC4)ccc3C)c2)s1
Basic Information
| ChEMBL ID | CHEMBL5085659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOTUFJPCITWJHW-QGZVFWFLSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
4.23
ALogP
5
HBA
4
HBD
82.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.43 | 6.43 | 370.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 370.0 | nM | 6.43 | Inhibition of SARS-CoV-2 PLpro using Z-RLRGG-AMC as substrate preincubated for 1... | 34665619 |
| Replicase polyprotein 1ab | IC50 | = | 370.0 | nM | 6.43 | Inhibition of SARS-CoV-2 PLpro | 35797899 |
| Replicase polyprotein 1ab | IC50 | = | 370.0 | nM | 6.43 | Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residue... | 39102360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34665619 | 10.1021/acs.jmedchem.1c01307 | Unchecked | 1 |
| 35797899 | 10.1016/j.ejmech.2022.114572 | Replicase polyprotein 1ab | 1 |
| 39102360 | 10.1021/acs.jmedchem.4c00378 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine