Compound Detail
CHEMBL5281602
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CC(C)=CCCC1=C[C@H](c2c(O)cc3c(c2O)C(=O)C[C@@H](c2ccc(O)cc2O)O3)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
Basic Information
| ChEMBL ID | CHEMBL5281602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYCKCQBOVSSJSK-PYQWHEAPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
694.7
MW (Da)
7.48
ALogP
11
HBA
8
HBD
205.2
PSA (Ų)
0.07
QED
4
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of 6his/TEV-fused GST tagged SARS-CoV-2 MPro (1 to 306 residues) expr... | 36651644 |
| SARS-CoV-2 | IC50 | = | 7600.0 | nM | 5.12 | Antiviral activity against SARS-CoV-2 FFM7/MT358643 infected in human Calu-3 cel... | 36651644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36543521 | 10.1021/acs.jnatprod.2c00481 | Influenza A virus | 3 |
| 36651644 | 10.1021/acs.jnatprod.2c00843 | Replicase polyprotein 1ab | 3 |
| 36543521 | 10.1021/acs.jnatprod.2c00481 | Influenza B virus | 2 |
| 36543521 | 10.1021/acs.jnatprod.2c00481 | Streptococcus pneumoniae | 2 |
| 36543521 | 10.1021/acs.jnatprod.2c00481 | Staphylococcus aureus | 2 |
| 36543521 | 10.1021/acs.jnatprod.2c00481 | A549 | 1 |
| 36543521 | 10.1021/acs.jnatprod.2c00481 | Calu-3 | 1 |
| 36651644 | 10.1021/acs.jnatprod.2c00843 | SARS-CoV-2 | 1 |
| 36651644 | 10.1021/acs.jnatprod.2c00843 | Calu-3 | 1 |
| 36651644 | 10.1021/acs.jnatprod.2c00843 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine