Detailed information for compound 1461853

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.393 | Formula: C20H16N8O3
  • H donors: 2 H acceptors: 5 LogP: 0.96 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nc2nn(cc2c2n1nc(n2)c1ccco1)C)Nc1ccc2c(c1)COC2
  • InChi: 1S/C20H16N8O3/c1-27-8-14-16(25-27)23-19(28-18(14)22-17(26-28)15-3-2-6-31-15)24-20(29)21-13-5-4-11-9-30-10-12(11)7-13/h2-8H,9-10H2,1H3,(H2,21,23,24,25,29)
  • InChiKey: AYRKSILWKSWPBY-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 adenosine A3 receptor 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.001 0.0861 1
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0861 0.1543
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0861 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0861 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0861 0.0861
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0861 0.0861
Schistosoma mansoni hypothetical protein 0.0036 0.5577 0.5577
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.5577 0.5577
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0861 0.1543
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0861 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0861 0.0861
Schistosoma mansoni aldehyde dehydrogenase 0.0061 1 1
Schistosoma mansoni thyroid hormone receptor 0.001 0.0861 0.0861
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0861 0.1543
Brugia malayi steroid hormone receptor 0.001 0.0861 0.1543
Loa Loa (eye worm) hypothetical protein 0.001 0.0861 1
Brugia malayi nuclear hormone receptor 0.001 0.0861 0.1543
Brugia malayi hypothetical protein 0.0036 0.5577 1
Entamoeba histolytica hypothetical protein 0.0036 0.5577 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0861 0.5
Schistosoma mansoni thyroid hormone receptor 0.001 0.0861 0.0861
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0861 0.0861
Entamoeba histolytica hypothetical protein 0.0036 0.5577 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.5577 0.5577
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0861 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.001 0.0861 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.001 0.0861 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0861 0.1543
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0861 0.1543
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0861 0.0861
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0861 0.1543
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0861 0.0861
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0861 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.001 0.0861 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0861 0.0861
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0861 0.0861
Entamoeba histolytica hypothetical protein 0.0036 0.5577 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.5577 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0861 0.0861
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0861 0.1543
Schistosoma mansoni nuclear hormone receptor 0.001 0.0861 0.0861
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0861 0.1543
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0861 0.1543
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0861 0.0861
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0861 0.1543
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 1 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0061 1 1
Echinococcus granulosus FTZ F1 alpha 0.001 0.0861 0.0861
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0861 0.0861
Brugia malayi nuclear receptor NHR-88 0.001 0.0861 0.1543
Loa Loa (eye worm) hypothetical protein 0.001 0.0861 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0861 0.0861
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.001 0.0861 1
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0861 0.1543
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0861 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.5577 0.5577
Toxoplasma gondii aldehyde dehydrogenase 0.0061 1 0.5
Onchocerca volvulus 0.001 0.0861 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0861 0.0861
Brugia malayi ecdysteroid receptor 0.001 0.0861 0.1543
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0861 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0861 0.0861
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0861 0.1543
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0861 0.1543
Schistosoma mansoni coup transcription factor 0.001 0.0861 0.0861
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0861 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0861 0.0861
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0861 0.0861
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0861 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0861 0.1543
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0861 0.0861
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.001 0.0861 1
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0861 0.0861
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0861 0.0861
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 1 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0861 0.0861
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0861 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0861 0.1543
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0861 0.0861
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0861 0.1543

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.62 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins ChEMBL. 21163647

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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