Detailed information for compound 1915861

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.344 | Formula: C20H16FNO4
  • H donors: 1 H acceptors: 3 LogP: 2.59 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1c(O)ccc2c1oc(=O)c1c2CCN(C1)Cc1ccc(cc1)F
  • InChi: 1S/C20H16FNO4/c21-13-3-1-12(2-4-13)9-22-8-7-14-15-5-6-18(24)17(11-23)19(15)26-20(25)16(14)10-22/h1-6,11,24H,7-10H2
  • InChiKey: VFQPNDDYOSJRIJ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens endoplasmic reticulum to nucleus signaling 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease Get druggable targets OG5_128843 All targets in OG5_128843
Loa Loa (eye worm) IRE protein kinase Get druggable targets OG5_128843 All targets in OG5_128843
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease Get druggable targets OG5_128843 All targets in OG5_128843
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128843 All targets in OG5_128843
Candida albicans likely protein kinase/endoribonuclease similar to S. cerevisiae IRE1 (YHR079C) multifunctional serine-threonine kinase, ER trans Get druggable targets OG5_128843 All targets in OG5_128843
Brugia malayi Ribonuclease 2-5A family protein Get druggable targets OG5_128843 All targets in OG5_128843
Candida albicans likely protein kinase/endoribonuclease similar to S. cerevisiae IRE1 (YHR079C) multifunctional serine-threonine kinase, ER trans Get druggable targets OG5_128843 All targets in OG5_128843
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128843 All targets in OG5_128843

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
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0118 1 0.5
Entamoeba histolytica protein kinase, putative 0.0118 1 0.5
Entamoeba histolytica protein kinase, putative 0.0118 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0061 0.0064 0.5
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0118 1 0.5
Trichomonas vaginalis serine threonine-protein kinase, putative 0.006 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.006 0 0.5
Loa Loa (eye worm) IRE protein kinase 0.0118 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 303 nM Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay ChEMBL. 24749861

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

Bibliographic References

1 literature reference was collected for this gene.

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