Detailed information for compound 410471

Basic information

Technical information
  • TDR Targets ID: 410471
  • Name: 3,6-diamino-2-(2,3-dihydro-1,4-benzodioxine-8 -carbonyl)-4-(furan-2-yl)thieno[2,3-b]pyridin e-5-carbonitrile
  • MW: 418.425 | Formula: C21H14N4O4S
  • H donors: 2 H acceptors: 3 LogP: 4.12 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(N)nc2c(c1c1ccco1)c(N)c(s2)C(=O)c1cccc2c1OCCO2
  • InChi: 1S/C21H14N4O4S/c22-9-11-14(12-5-2-6-27-12)15-16(23)19(30-21(15)25-20(11)24)17(26)10-3-1-4-13-18(10)29-8-7-28-13/h1-6H,7-8,23H2,(H2,24,25)
  • InChiKey: RJRSNSQKAZENOM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,6-diamino-2-(2,3-dihydro-1,4-benzodioxine-8-carbonyl)-4-(2-furyl)thieno[2,3-b]pyridine-5-carbonitrile
  • 3,6-diamino-2-[2,3-dihydro-1,4-benzodioxin-8-yl(oxo)methyl]-4-(2-furyl)-5-thieno[2,3-b]pyridinecarbonitrile
  • 3,6-bis(azanyl)-2-(2,3-dihydro-1,4-benzodioxin-8-ylcarbonyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-5-carbonitrile
  • 3,6-diamino-2-(2,3-dihydro-1,4-benzodioxine-8-carbonyl)-4-furan-2-ylthieno[3,2-e]pyridine-5-carbonitrile
  • 3,6-diamino-2-(2,3-dihydro-1,4-benzodioxine-8-carbonyl)-4-(2-furyl)thieno[3,2-e]pyridine-5-carbonitrile
  • 3,6-diamino-2-(2,3-dihydro-1,4-benzodioxin-8-yl-oxomethyl)-4-(2-furyl)-5-thieno[3,2-e]pyridinecarbonitrile
  • 3,6-diamino-2-(2,3-dihydro-1,4-benzodioxin-8-ylcarbonyl)-4-furan-2-yl-thieno[3,2-e]pyridine-5-carbonitrile

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
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0013 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0013 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0013 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0013 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0013 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0013 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0013 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0013 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0013 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0013 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0013 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0013 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0013 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0013 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0013 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0013 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0013 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0013 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0013 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0013 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0013 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0013 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0013 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0013 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0013 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0013 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0013 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0013 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0013 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0013 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0013 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0013 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0013 0.5 0.5
Brugia malayi steroid hormone receptor 0.0013 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0013 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0013 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0013 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0013 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0013 0.5 0.5
Onchocerca volvulus 0.0013 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0013 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0013 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0013 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0013 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0013 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0013 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0013 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0013 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0013 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0013 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0013 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0013 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0013 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0013 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0013 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0013 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0013 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0013 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0013 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0013 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0013 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0013 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 18.5 uM Reduction of PrPSC accumulation in ScN2a cells ChEMBL. 17201410
EC50 (functional) = 18.5 uM Reduction of PrPSC accumulation in ScN2a cells ChEMBL. 17201410
LD50 (functional) > 25 uM Cytotoxicity against ScN2a cells ChEMBL. 17201410
LD50 (functional) > 25 uM Cytotoxicity against ScN2a cells ChEMBL. 17201410
log Pe (ADMET) 0 Permeability across DOPC lipid membrane by PAMPA ChEMBL. 17201410
Solubility = 0 uM Solubility in phosphate buffer at pH 6.5 at 500 uM ChEMBL. 17201410

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 17201410

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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