Compound Detail
CHEMBL4465798
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CC(=O)OC[C@H]1O[C@H](n2cc(CNC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4465798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPKPSTGODVKXLS-NVYLZDATSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
867.1
MW (Da)
6.31
ALogP
14
HBA
2
HBD
194.5
PSA (Ų)
0.16
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | IC50 | 5.14 | 5.14 | 7220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | IC50 | = | 7220.0 | nM | 5.14 | Antiviral activity against Influenza A virus A/WSN/33 assessed as inhibition of ... | 31425909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31425909 | 10.1016/j.ejmech.2019.111622 | MDCK | 3 |
| 31425909 | 10.1016/j.ejmech.2019.111622 | Influenza A virus | 2 |
| 31425909 | 10.1016/j.ejmech.2019.111622 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine