Detailed information for compound 164493

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 282.337 | Formula: C17H18N2O2
  • H donors: 1 H acceptors: 4 LogP: 2.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCCC=C(c1cccnc1)c1cccnc1
  • InChi: 1S/C17H18N2O2/c20-17(21)9-3-1-2-8-16(14-6-4-10-18-12-14)15-7-5-11-19-13-15/h4-8,10-13H,1-3,9H2,(H,20,21)
  • InChiKey: FJUPCQKEKHNTAH-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thromboxane A synthase 1 (platelet) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei cytochrome P450, putative thromboxane A synthase 1 (platelet) 534 aa 498 aa 21.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0011 0.0106
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0974 0.7163 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0011 0.0106
Brugia malayi ecdysteroid receptor 0.001 0.0011 0.0106
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0011 0.0094
Echinococcus granulosus FTZ F1 alpha 0.001 0.0011 0.0094
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0011 0.0106
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0011 0.0094
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0296 0.2514
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0011 0.0106
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0011 0.0094
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0011 0.0094
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0019 0.0075 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0011 0.0094
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0011 0.0106
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0296 0.2514
Loa Loa (eye worm) hypothetical protein 0.001 0.0011 0.0106
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0011 0.0106
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0011 0.0094
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0296 0.2514
Schistosoma mansoni hypothetical protein 0.0167 0.1179 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0011 0.0094
Giardia lamblia Myb 1-like protein 0.0019 0.0075 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0011 0.0106
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0018 0.0074 0.5
Schistosoma mansoni thyroid hormone receptor 0.001 0.0011 0.0094
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0383 0.2774 1
Schistosoma mansoni nuclear hormone receptor 0.001 0.0011 0.0094
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1357 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0011 0.0106
Echinococcus multilocularis geminin 0.0167 0.1179 1
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0011 0.0106
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0011 0.0094
Loa Loa (eye worm) hypothetical protein 0.001 0.0011 0.0106
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0011 0.0094
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0296 0.2514
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0011 0.0094
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0011 0.0106
Loa Loa (eye worm) hypothetical protein 0.001 0.0011 0.0106
Loa Loa (eye worm) hypothetical protein 0.001 0.0011 0.0106
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0011 0.0094
Schistosoma mansoni hypothetical protein 0.0167 0.1179 1
Trichomonas vaginalis MYB, putative 0.0019 0.0075 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0011 0.0106
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0011 0.0094
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1357 1 0.5
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0018 0.0074 0.5
Schistosoma mansoni thyroid hormone receptor 0.001 0.0011 0.0094
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0974 0.7163 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0011 0.0094
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0296 0.2837
Onchocerca volvulus 0.0149 0.1044 1
Brugia malayi steroid hormone receptor 0.001 0.0011 0.0106
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0296 0.2514
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0011 0.0106
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0011 0.0094
Brugia malayi hypothetical protein 0.0149 0.1044 1
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0018 0.0074 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0011 0.0106
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0011 0.0094
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0011 0.0094
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0011 0.0094
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0011 0.0106
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0011 0.0106
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0011 0.0094
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0011 0.0106
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0011 0.0094
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0296 0.2837
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.0861 0.8247
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0011 0.0094
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0011 0.0106
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1357 1 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0011 0.0106
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0296 0.2514
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0011 0.0094
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0011 0.0094
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0011 0.0094
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0011 0.0106
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0011 0.0094
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0011 0.0094
Schistosoma mansoni coup transcription factor 0.001 0.0011 0.0094
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0296 0.2514
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0011 0.0106
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0018 0.0074 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0011 0.0106
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0011 0.0106
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0011 0.0106
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0011 0.0106
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0011 0.0094
Brugia malayi nuclear receptor NHR-88 0.001 0.0011 0.0106
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.0861 0.8247
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0018 0.0074 0.5
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0011 0.0106
Brugia malayi nuclear hormone receptor 0.001 0.0011 0.0106
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0019 0.0075 1
Brugia malayi MH2 domain containing protein 0.0125 0.0861 0.8247
Echinococcus granulosus geminin 0.0167 0.1179 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0011 0.0106
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0011 0.0106
Loa Loa (eye worm) hypothetical protein 0.0149 0.1044 1
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0011 0.0106

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0000001 M Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes ChEMBL. 4038746
IC50 (binding) = 0.0000001 M Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes ChEMBL. 4038746

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.