Compound Detail
CHEMBL5269476
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CC(C)=CCC12Oc3cc(O)c(C4C=C(C)CC(c5ccc(O)cc5O)C4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc12
Basic Information
| ChEMBL ID | CHEMBL5269476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XETHJOZXBVWLLM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
708.7
MW (Da)
6.25
ALogP
12
HBA
8
HBD
214.4
PSA (Ų)
0.08
QED
4
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 4.73 | 4.73 | 18500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 13900.0 | nM | 4.86 | Inhibition of 6his/TEV-fused GST tagged SARS-CoV-2 MPro (1 to 306 residues) expr... | 36651644 |
| SARS-CoV-2 | IC50 | = | 18500.0 | nM | 4.73 | Antiviral activity against SARS-CoV-2 FFM7/MT358643 infected in human Calu-3 cel... | 36651644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36651644 | 10.1021/acs.jnatprod.2c00843 | Replicase polyprotein 1ab | 3 |
| 36543521 | 10.1021/acs.jnatprod.2c00481 | Streptococcus pneumoniae | 2 |
| 36543521 | 10.1021/acs.jnatprod.2c00481 | Staphylococcus aureus | 2 |
| 36543521 | 10.1021/acs.jnatprod.2c00481 | Influenza A virus | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine