Compound Detail
CHEMBL213543
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CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL213543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDMSWWUPIMEGNZ-SGFFKCJDSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
2.60
ALogP
7
HBA
4
HBD
151.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.54
Ki 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.54 | 6.54 | 286.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.28 | 6.28 | 520.0 | 1 |
| Replicase polyprotein 1a CHEMBL3927 | Ki | 6.18 | 6.18 | 660.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 286.0 | nM | 6.54 | Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of... | 34271072 |
| Unchecked | Ki | = | 520.0 | nM | 6.28 | Binding affinity to SARS CoV Main protease incubated for 20 mins by reverse-phas... | 34798775 |
| Replicase polyprotein 1a | Ki | = | 660.0 | nM | 6.18 | Inhibition of SARS coronavirus 3CL protease | 16884309 |
| MRC5 | IC50 | = | 9100.0 | nM | 5.04 | Cytotoxicity against MRC5 cells infected with human coronavirus 229E | 16884309 |
| Unchecked | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of SARS CoV Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide... | 34798775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Unchecked | 2 |
| 16884309 | 10.1021/jm0603926 | MRC5 | 1 |
| 16884309 | 10.1021/jm0603926 | Replicase polyprotein 1a | 1 |
| 34271072 | 10.1016/j.bmcl.2021.128263 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine