Compound Detail
CHEMBL596219
LINOCINAMARIN Enter ChEMBL ID:
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O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL596219 |
| Name | LINOCINAMARIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMOKZQAQPBUNRW-PXJYGDGDSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
626.5
MW (Da)
-3.07
ALogP
17
HBA
11
HBD
289.7
PSA (Ų)
0.12
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.0
IC50 2 meas. best 4.41
Ki 1 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase CHEMBL5189 | IC50 | 4.41 | 4.41 | 39100.0 | 1 |
| Neuraminidase CHEMBL6135 | IC50 | 4.36 | 4.36 | 44200.0 | 1 |
| Neuraminidase CHEMBL6135 | Ki | 4.2 | 4.2 | 63800.0 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 4.0 | 4.0 | 99100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase | IC50 | = | 39100.0 | nM | 4.41 | Inhibition of Clostridium perfringens neuraminidase | 19729316 |
| Neuraminidase | IC50 | = | 44200.0 | nM | 4.36 | Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Missi... | 19729316 |
| Neuraminidase | Ki | = | 63800.0 | nM | 4.2 | Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Missi... | 19729316 |
| Influenza A virus | EC50 | = | 100000.0 | nM | 4.0 | Antiviral activity against influenza A virus H9N2 A/Chicken/Korea/MS96/96 infect... | 19729316 |
| Influenza A virus | EC50 | = | 99100.0 | nM | 4.0 | Antiviral activity against influenza A virus H1N1 A/PR/8/34 infected in MDCK cel... | 19729316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19729316 | 10.1016/j.bmc.2009.08.036 | Influenza A virus | 2 |
| 19729316 | 10.1016/j.bmc.2009.08.036 | Neuraminidase | 2 |
| 19729316 | 10.1016/j.bmc.2009.08.036 | Unchecked | 2 |
| 19729316 | 10.1016/j.bmc.2009.08.036 | MDCK | 1 |
| 19729316 | 10.1016/j.bmc.2009.08.036 | Sialidase | 1 |
Data from ChEMBL 36 via Core Engine