Detailed information for compound 76198

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 252.308 | Formula: C17H16O2
  • H donors: 0 H acceptors: 1 LogP: 3.64 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C/C=C/c1ccccc1OCc1ccc(cc1)C
  • InChi: 1S/C17H16O2/c1-14-8-10-15(11-9-14)13-19-17-7-3-2-5-16(17)6-4-12-18/h2-12H,13H2,1H3/b6-4+
  • InChiKey: KRSQFJJMPFPWRQ-GQCTYLIASA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni P2X receptor subunit 0.0822 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0822 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0822 1 1
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0135 0.1034 0.0006
Treponema pallidum 5'-nucleotidase (ushA) 0.0135 0.1034 0.5
Trichomonas vaginalis guanosine-diphosphatase, putative 0.0258 0.264 0.5
Schistosoma mansoni P2X receptor subunit 0.0408 0.4594 0.3974
Echinococcus multilocularis p2X purinoceptor 4 0.0822 1 0.5
Schistosoma mansoni P2X receptor subunit 0.0408 0.4594 0.3974
Schistosoma mansoni P2X receptor subunit 0.0822 1 1
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.0135 0.1034 1
Echinococcus multilocularis p2X purinoceptor 4 0.0822 1 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0822 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.78 nmol Formation of fMLP-induced superoxide in Sprague-Dawley rat neutrophil at 30 uM per 10^6 cells after 30 min ChEMBL. 16510283
Activity (functional) = 1.57 nmol Formation of fMLP-induced superoxide in Sprague-Dawley rat neutrophil at 10 uM per 10^6 cells after 30 min ChEMBL. 16510283
Activity (functional) = 2.24 nmol Formation of fMLP-induced superoxide in Sprague-Dawley rat neutrophil at 3 uM per 10^6 cells after 30 min ChEMBL. 16510283
Activity (functional) = 8.53 nmol Formation of PMA-induced superoxide in Sprague-Dawley rat neutrophil at 10 uM per 10^6 cells after 30 min ChEMBL. 16510283
Activity (functional) = 9.51 nmol Formation of PMA-induced superoxide in Sprague-Dawley rat neutrophil at 30 uM per 10^6 cells after 30 min ChEMBL. 16510283
IC50 (functional) = 11 uM Inhibition of fMLP-induced superoxide formation in Sprague-Dawley rat neutrophil ChEMBL. 16510283
Inhibition (functional) = -25.8 % Inhibition of PMA-induced superoxide formation in Sprague-Dawley rat neutrophil at 30 uM ChEMBL. 16510283
Inhibition (functional) = -13.2 % Inhibition of PMA-induced superoxide formation in Sprague-Dawley rat neutrophil at 10 uM ChEMBL. 16510283
Inhibition (functional) = 21.9 % Inhibition of fMLP-induced superoxide formation in Sprague-Dawley rat neutrophil at 3 uM ChEMBL. 16510283
Inhibition (functional) = 45.1 % Inhibition of fMLP-induced superoxide formation in Sprague-Dawley rat neutrophil at 10 uM ChEMBL. 16510283
Inhibition (binding) = 68 % Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 ChEMBL. 10969976
Inhibition (binding) = 68 % Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 ChEMBL. 10969976
Inhibition (functional) = 73.2 % Inhibition of fMLP-induced superoxide formation in Sprague-Dawley rat neutrophil at 30 uM ChEMBL. 16510283

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

No external resources registered for this compound

Bibliographic References

2 literature references were collected for this gene.

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