Compound Detail
CHEMBL5190212
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O=C(NCc1cccs1)[C@@H]1CN(C(=O)C(F)(F)S(=O)(=O)F)CCN1c1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5190212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXHWCBTXYNBHLO-HNNXBMFYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.4
MW (Da)
3.28
ALogP
6
HBA
1
HBD
86.8
PSA (Ų)
0.58
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas.
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as su... | 36475694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36475694 | 10.1021/acs.jmedchem.2c01716 | Replicase polyprotein 1ab | 2 |
| 36475694 | 10.1021/acs.jmedchem.2c01716 | SARS-CoV-2 | 1 |
| 36475694 | 10.1021/acs.jmedchem.2c01716 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine