Compound Detail
CHEMBL4518490
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4518490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEJRGURBLQWEOU-FKBYEOEOSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
3.34
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.5 | 5.5 | 3140.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 3140.0 | nM | 5.5 | Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) ... | 34271072 |
| Replicase polyprotein 1ab | IC50 | = | 3140.0 | nM | 5.5 | Inhibition of SARS-CoV-2 MPro | 33191083 |
| Replicase polyprotein 1ab | IC50 | = | 3140.51 | nM | 5.5 | Inhibition of SARS-CoV-2 MPro | 33191083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30830772 | 10.1021/acs.jmedchem.9b00144 | Proteasome | 2 |
| 34271072 | 10.1016/j.bmcl.2021.128263 | Replicase polyprotein 1ab | 2 |
| 33191083 | 10.1016/j.bmc.2020.115860 | Replicase polyprotein 1ab | 2 |
Data from ChEMBL 36 via Core Engine