Compound Detail
CHEMBL5277868
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O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL5277868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RATQVALKDAUZBW-UGUGPVJNSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
788.6
MW (Da)
0.70
ALogP
22
HBA
13
HBD
377.4
PSA (Ų)
0.06
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.35
IC50 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV CHEMBL4303836 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Spike glycoprotein CHEMBL4662936 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV | EC50 | = | 4500.0 | nM | 5.35 | Antiviral activity against wild type SARS-CoV BJ01 infected in Vero E6 cells ass... | 33486200 |
| Spike glycoprotein | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of SARS-COV2 spike protein mediated infection of human ACE2 expressin... | 32539378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33486200 | 10.1016/j.ejmech.2021.113157 | SARS-CoV | 1 |
| 33486200 | 10.1016/j.ejmech.2021.113157 | Vero C1008 | 1 |
| 33486200 | 10.1016/j.ejmech.2021.113157 | ADMET | 1 |
| 32539378 | 10.1021/acs.jmedchem.0c00502 | Spike glycoprotein | 1 |
| 32539378 | 10.1021/acs.jmedchem.0c00502 | Vero | 1 |
| 32539378 | 10.1021/acs.jmedchem.0c00502 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine