Detailed information for compound 1654603

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.708 | Formula: C27H37N9S
  • H donors: 2 H acceptors: 4 LogP: 4.22 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSc1ccccc1Nc1nc(nc2c1ncnc2NCC1CC1)N1CCC(CC1)N1CCN(CC1)C
  • InChi: 1S/C27H37N9S/c1-34-13-15-35(16-14-34)20-9-11-36(12-10-20)27-32-24-23(29-18-30-25(24)28-17-19-7-8-19)26(33-27)31-21-5-3-4-6-22(21)37-2/h3-6,18-20H,7-17H2,1-2H3,(H,28,29,30)(H,31,32,33)
  • InChiKey: QTXNYFVNCGGRHE-UHFFFAOYSA-N  


Substructure search Similarity search

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
Onchocerca volvulus Get druggable targets OG5_133459 All targets in OG5_133459
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
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
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0109 0.2211 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0109 0.2211 0.2211
Onchocerca volvulus Bile acid receptor homolog 0.0109 0.2211 0.2211
Schistosoma mansoni thyroid hormone receptor 0.0109 0.2211 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0109 0.2211 0.2211
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0109 0.2211 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0109 0.2211 0.2211
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0109 0.2211 0.2211
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0109 0.2211 0.2211
Onchocerca volvulus 0.0312 1 1
Brugia malayi nuclear hormone receptor 0.0109 0.2211 0.2211
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0109 0.2211 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0109 0.2211 0.2211
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0058 0.0237 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0109 0.2211 0.2211
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0109 0.2211 0.2211
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0109 0.2211 0.2211
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0109 0.2211 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0109 0.2211 0.2211
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0109 0.2211 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0109 0.2211 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0109 0.2211 1
Schistosoma mansoni retinoic acid receptor RXR 0.0109 0.2211 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0109 0.2211 0.2211
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0109 0.2211 0.2211
Schistosoma mansoni steroid hormone receptor ad4bp 0.0109 0.2211 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0237 0.0237
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0109 0.2211 1
Onchocerca volvulus 0.0109 0.2211 0.2211
Echinococcus granulosus FTZ F1 alpha 0.0109 0.2211 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0058 0.0237 0.0237
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0109 0.2211 1
Brugia malayi Nuclear hormone receptor-like 1 0.0058 0.0237 0.0237
Schistosoma mansoni thyroid hormone receptor 0.0109 0.2211 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0109 0.2211 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0109 0.2211 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0237 0.0237
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0058 0.0237 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0109 0.2211 0.2211
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0109 0.2211 0.2211
Brugia malayi hypothetical protein 0.0058 0.0237 0.0237
Brugia malayi steroid hormone receptor 0.0109 0.2211 0.2211
Loa Loa (eye worm) hypothetical protein 0.0109 0.2211 0.2211
Loa Loa (eye worm) hypothetical protein 0.0109 0.2211 0.2211
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0058 0.0237 0.1071
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0109 0.2211 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.2211 0.2211
Brugia malayi Nuclear hormone receptor-like 1 0.0109 0.2211 0.2211
Schistosoma mansoni nuclear hormone receptor 0.0109 0.2211 1
Brugia malayi nuclear receptor RXR 0.0058 0.0237 0.0237
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0109 0.2211 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0109 0.2211 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0109 0.2211 0.2211
Loa Loa (eye worm) hypothetical protein 0.0109 0.2211 0.2211
Brugia malayi Nuclear hormone receptor-like 1 0.0058 0.0237 0.0237
Brugia malayi ecdysteroid receptor 0.0109 0.2211 0.2211
Loa Loa (eye worm) hypothetical protein 0.0312 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0109 0.2211 0.2211
Loa Loa (eye worm) steroid hormone receptor 0.0109 0.2211 0.2211
Schistosoma mansoni RAR-like nuclear receptor 0.0109 0.2211 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0109 0.2211 0.2211
Schistosoma mansoni coup transcription factor 0.0109 0.2211 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0109 0.2211 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0109 0.2211 0.2211
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0109 0.2211 0.2211
Echinococcus granulosus ecdysone induced protein 78C 0.0109 0.2211 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0109 0.2211 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0109 0.2211 0.2211
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0109 0.2211 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.2211 0.2211
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0109 0.2211 0.2211
Brugia malayi nuclear receptor NHR-88 0.0109 0.2211 0.2211
Loa Loa (eye worm) hypothetical protein 0.0058 0.0237 0.0237
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0109 0.2211 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0109 0.2211 0.2211
Brugia malayi photoreceptor-specific nuclear receptor 0.0109 0.2211 0.2211
Brugia malayi Steroid receptor seven-up type 2 0.0109 0.2211 0.2211
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0109 0.2211 0.2211
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0109 0.2211 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0109 0.2211 1
Brugia malayi hypothetical protein 0.0058 0.0237 0.0237
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0109 0.2211 0.2211
Echinococcus multilocularis FTZ F1 alpha 0.0109 0.2211 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.2211 0.2211
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0058 0.0237 0.1071
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0109 0.2211 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 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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