Detailed information for compound 1654602

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.693 | Formula: C27H36N8S
  • H donors: 3 H acceptors: 4 LogP: 4.88 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSc1ccccc1Nc1nc(nc2c1ncnc2NCC1CC1)N1CCC(CC1)C1CCNCC1
  • InChi: 1S/C27H36N8S/c1-36-22-5-3-2-4-21(22)32-26-23-24(25(31-17-30-23)29-16-18-6-7-18)33-27(34-26)35-14-10-20(11-15-35)19-8-12-28-13-9-19/h2-5,17-20,28H,6-16H2,1H3,(H,29,30,31)(H,32,33,34)
  • InChiKey: XPYBPJSRGPOELY-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 ketohexokinase (fructokinase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_133459 All targets in OG5_133459
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133459 All targets in OG5_133459
Onchocerca volvulus Get druggable targets OG5_133459 All targets in OG5_133459

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei ribokinase, putative ketohexokinase (fructokinase) 298 aa 307 aa 21.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0042 0.0675 0.0675
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0042 0.0675 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0042 0.0675 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0042 0.0675 0.0675
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0042 0.0675 1
Schistosoma mansoni nuclear hormone receptor 0.0042 0.0675 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0042 0.0675 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0042 0.0675 0.0675
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0042 0.0675 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0042 0.0675 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0042 0.0675 0.0675
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0042 0.0675 0.0675
Brugia malayi nuclear hormone receptor 0.0042 0.0675 0.0675
Schistosoma mansoni steroid hormone receptor ad4bp 0.0042 0.0675 1
Brugia malayi Steroid receptor seven-up type 2 0.0042 0.0675 0.0675
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0042 0.0675 0.0675
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0042 0.0675 0.0675
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0042 0.0675 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0042 0.0675 0.0675
Echinococcus multilocularis FTZ F1 alpha 0.0042 0.0675 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0042 0.0675 1
Schistosoma mansoni retinoic acid receptor RXR 0.0042 0.0675 1
Brugia malayi steroid hormone receptor 0.0042 0.0675 0.0675
Onchocerca volvulus 0.0312 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0675 0.0675
Schistosoma mansoni thyroid hormone receptor 0.0042 0.0675 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0042 0.0675 0.0675
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0042 0.0675 1
Echinococcus granulosus ecdysone induced protein 78C 0.0042 0.0675 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0675 0.0675
Brugia malayi ecdysteroid receptor 0.0042 0.0675 0.0675
Schistosoma mansoni thyroid hormone receptor 0.0042 0.0675 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0042 0.0675 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0042 0.0675 1
Loa Loa (eye worm) hypothetical protein 0.0312 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0042 0.0675 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0042 0.0675 0.0675
Schistosoma mansoni RAR-like nuclear receptor 0.0042 0.0675 1
Loa Loa (eye worm) steroid hormone receptor 0.0042 0.0675 0.0675
Echinococcus granulosus FTZ F1 alpha 0.0042 0.0675 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0675 0.0675
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0042 0.0675 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0675 0.0675
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0042 0.0675 0.0675
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0042 0.0675 1
Brugia malayi Nuclear hormone receptor-like 1 0.0042 0.0675 0.0675
Brugia malayi nuclear receptor NHR-88 0.0042 0.0675 0.0675
Loa Loa (eye worm) hypothetical protein 0.0042 0.0675 0.0675
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0042 0.0675 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0042 0.0675 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0042 0.0675 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0042 0.0675 0.0675
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0042 0.0675 0.0675
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0042 0.0675 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0042 0.0675 0.0675
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0042 0.0675 0.0675
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0042 0.0675 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0042 0.0675 0.0675
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0042 0.0675 0.0675
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0042 0.0675 0.0675
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0042 0.0675 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0042 0.0675 0.0675
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0042 0.0675 0.0675
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0042 0.0675 0.0675
Loa Loa (eye worm) hypothetical protein 0.0042 0.0675 0.0675
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0042 0.0675 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0042 0.0675 0.0675
Schistosoma mansoni coup transcription factor 0.0042 0.0675 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0675 0.0675

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 50 nM Inhibition of recombinant human hepatic KHKC ChEMBL. 22795331

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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