Compound Detail
CHEMBL5402020
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CCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C(C)=O)C[C@@H]1CCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5402020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGKJQWSKWVWPGJ-HJHGLYDVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
2.24
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 5.75 | 5.75 | 1770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 1770.0 | nM | 5.75 | Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate ass... | 36549112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36549112 | 10.1016/j.ejmech.2022.115021 | Replicase polyprotein 1ab | 2 |
Data from ChEMBL 36 via Core Engine