Compound Detail
CHEMBL1956408
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C=C(C(=O)OCCCCN1CCN(c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
Basic Information
| ChEMBL ID | CHEMBL1956408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEFODKFPGLXWDH-NZJKTDFXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
5.03
ALogP
5
HBA
0
HBD
49.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | IC50 | 4.1 | 4.1 | 79800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | IC50 | = | 79800.0 | nM | 4.1 | Antiinfluenza activity against influenza A virus H1N1 infected in MDCK cells ass... | 22341943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22341943 | 10.1016/j.bmcl.2012.01.056 | Influenza A virus | 2 |
| 22341943 | 10.1016/j.bmcl.2012.01.056 | MDCK | 1 |
| 22341943 | 10.1016/j.bmcl.2012.01.056 | Influenza B virus | 1 |
| 22341943 | 10.1016/j.bmcl.2012.01.056 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine