Compound Detail
CHEMBL487596
INOSCAVIN A Enter ChEMBL ID:
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CC1=CC(=O)C2(O1)c1c(cc(/C=C/c3ccc(O)c(O)c3)oc1=O)OC2c1ccc(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL487596 |
| Name | INOSCAVIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGKUEJPXTILOCD-GORDUTHDSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
462.4
MW (Da)
3.46
ALogP
9
HBA
4
HBD
146.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bel-7402 CHEMBL614279 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| Neuraminidase CHEMBL6135 | IC50 | 4.73 | 4.72 | 18500.0 | 3 |
| Influenza A virus CHEMBL613740 | IC50 | 4.65 | 4.65 | 22600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bel-7402 | IC50 | = | 88.0 | nM | 7.06 | Cytotoxicity against human Bel7402 cells after 96 hrs by MTT assay | 15165144 |
| Neuraminidase | IC50 | = | 18500.0 | nM | 4.73 | Inhibition of recombinant Influenza A virus H5N1 neuraminidase | 26077494 |
| Neuraminidase | IC50 | = | 18500.0 | nM | 4.73 | Inhibition of recombinant Influenza A virus H3N2 neuraminidase | 26077494 |
| Neuraminidase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of recombinant Influenza A virus H1N1 neuraminidase | 26077494 |
| Influenza A virus | IC50 | = | 22600.0 | nM | 4.65 | Antiviral activity against Influenza A virus H1N1 infected in MDCK cells assesse... | 26077494 |
| NON-PROTEIN TARGET | IC50 | = | 78000.0 | nM | 4.11 | Antioxidant activity assessed as superoxide radical anion scavenging activity af... | 16499338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26077494 | 10.1016/j.bmcl.2015.05.081 | Neuraminidase | 7 |
| 26077494 | 10.1016/j.bmcl.2015.05.081 | Influenza A virus | 3 |
| 20708931 | 10.1016/j.bmcl.2010.07.093 | NON-PROTEIN TARGET | 2 |
| 15165144 | 10.1021/np030505d | A549 | 1 |
| 15165144 | 10.1021/np030505d | BGC-823 | 1 |
| 15165144 | 10.1021/np030505d | MCF7 | 1 |
| 15165144 | 10.1021/np030505d | Bel-7402 | 1 |
| 15165144 | 10.1021/np030505d | KETR3 | 1 |
| 15165144 | 10.1021/np030505d | HCT-8 | 1 |
| 16499338 | 10.1021/np050453n | NON-PROTEIN TARGET | 1 |
| 16499338 | 10.1021/np050453n | Radical scavenging activity | 1 |
| 26077494 | 10.1016/j.bmcl.2015.05.081 | No relevant target | 1 |
| 26077494 | 10.1016/j.bmcl.2015.05.081 | MDCK | 1 |
| 26077494 | 10.1016/j.bmcl.2015.05.081 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine