Compound Detail
CHEMBL4869623
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COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1C[C@](C)(O)[C@H]6C(C)=O)c23)c54
Basic Information
| ChEMBL ID | CHEMBL4869623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VANSZAOQCMTTPB-QCDSWUKFSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
546.5
MW (Da)
3.32
ALogP
10
HBA
3
HBD
148.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.68
IC50 1 meas. best 6.92
Kd 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Spike glycoprotein CHEMBL4662936 | Kd | 7.64 | 7.64 | 22.8 | 1 |
| Spike glycoprotein CHEMBL4662936 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Spike glycoprotein | Kd | = | 22.8 | nM | 7.64 | Binding affinity to SARS-CoV-2 spike glycoprotein S RBD at 25 degreeC by surface... | 33560122 |
| Spike glycoprotein | IC50 | = | 120.0 | nM | 6.92 | Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected in human 2... | 33560122 |
| SARS-CoV-2 | EC50 | = | 210.0 | nM | 6.68 | Antiviral activity against SARS-CoV-2 Wuhan-HU-1 infected in African green monke... | 33560122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33560122 | 10.1021/acs.jnatprod.0c01136 | Spike glycoprotein | 4 |
| 33560122 | 10.1021/acs.jnatprod.0c01136 | SARS-CoV-2 | 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 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine