Compound Detail
CHEMBL5202866
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CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5202866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAQZTNGABLBVAD-CMOCDZPBSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
2.07
ALogP
6
HBA
4
HBD
142.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.75 | 7.7033 | 17.9 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 17.9 | nM | 7.75 | Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia c... | 35779291 |
| Replicase polyprotein 1ab | IC50 | = | 19.0 | nM | 7.72 | Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia c... | 35779291 |
| Replicase polyprotein 1ab | IC50 | = | 23.0 | nM | 7.64 | Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia c... | 35779291 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35779291 | 10.1016/j.ejmech.2022.114570 | Replicase polyprotein 1ab | 4 |
Data from ChEMBL 36 via Core Engine