Compound Detail
CHEMBL5199403
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O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1(NC(=O)OCc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5199403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWFAKCHGRFSJTJ-VABKMULXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
2.11
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 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 350.0 | nM | 6.46 | 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 | 2 |
Data from ChEMBL 36 via Core Engine