Compound Detail
CHEMBL4861894
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COC1=C(CC(C)=O)C(=O)c2c(c(O)cc(OC)c2-c2c(OC)cc(O)c3c2C(=O)C(CC(C)=O)=C(OC)C3=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL4861894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJXUHHGNHOZMQK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
578.5
MW (Da)
3.30
ALogP
12
HBA
2
HBD
179.8
PSA (Ų)
0.44
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Spike glycoprotein CHEMBL4662936 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Spike glycoprotein | IC50 | = | 170.0 | nM | 6.77 | Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected in human 2... | 33560122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33560122 | 10.1021/acs.jnatprod.0c01136 | Spike glycoprotein | 2 |
| 33560122 | 10.1021/acs.jnatprod.0c01136 | Unchecked | 1 |
| 33560122 | 10.1021/acs.jnatprod.0c01136 | Vesicular stomatitis virus | 1 |
| 33560122 | 10.1021/acs.jnatprod.0c01136 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine