Compound Detail
CHEMBL5171771
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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5171771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUHYGYHBVKWREW-CMOCDZPBSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
1.68
ALogP
6
HBA
4
HBD
142.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Ki 1 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 8.3 | 8.1467 | 5.0 | 3 |
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 8.07 | 8.07 | 8.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 5.0 | nM | 8.3 | Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pre... | 37659195 |
| Replicase polyprotein 1ab | IC50 | = | 8.5 | nM | 8.07 | Inhibition of N-terminal His/SUMO tagged recombinant SARS-CoV2 main protease exp... | 35779291 |
| Replicase polyprotein 1ab | IC50 | = | 8.5 | nM | 8.07 | Inhibition of N-terminal His-SUMO tagged SARS-CoV-2 Main protease transfected in... | 36169610 |
| Replicase polyprotein 1ab | Ki | = | 8.5 | nM | 8.07 | Binding affinity to SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) a... | 37659195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35779291 | 10.1016/j.ejmech.2022.114570 | Replicase polyprotein 1ab | 2 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | Replicase polyprotein 1ab | 2 |
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Replicase polyprotein 1ab | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine