Compound Detail
CHEMBL4467052
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COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)c(-c3cc(C[C@H]4C(=O)OC[C@@H]4Cc4ccc(OC)c(OC)c4)cc(OC)c3O)c2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL4467052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSXAISWFAPYLSD-QUAHOIDUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
728.8
MW (Da)
5.66
ALogP
12
HBA
3
HBD
159.4
PSA (Ų)
0.14
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| rhinovirus A1B CHEMBL613713 | IC50 | 4.32 | 4.32 | 47500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| rhinovirus A1B | IC50 | = | 47500.0 | nM | 4.32 | Antiviral activity against Human rhinovirus 1B infected in human HeLa cells asse... | 30676026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30676026 | 10.1021/acs.jnatprod.8b00590 | rhinovirus A1B | 1 |
| 30676026 | 10.1021/acs.jnatprod.8b00590 | HeLa | 1 |
| 30676026 | 10.1021/acs.jnatprod.8b00590 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine