Detailed information for compound 1656262

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.667 | Formula: C26H34N8S
  • H donors: 3 H acceptors: 4 LogP: 4.48 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccccc1Nc1nc(nc2c1ncnc2NCC1CC1)N1CCC2(CC1)CCNCC2
  • InChi: 1S/C26H34N8S/c1-35-20-5-3-2-4-19(20)31-24-21-22(23(30-17-29-21)28-16-18-6-7-18)32-25(33-24)34-14-10-26(11-15-34)8-12-27-13-9-26/h2-5,17-18,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
  • InChiKey: ZOYULEQCQQABTO-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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133459 All targets in OG5_133459
Brugia malayi 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 acetyl-CoA C-acetyltransferase 0.0026 0.0473 0.2309
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0261 0.1273
Brugia malayi Pre-SET motif family protein 0.0242 0.765 0.765
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0473 0.2477
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0012 0 0.5
Mycobacterium leprae Probable adenosine kinase adk 0.0012 0 0.5
Plasmodium vivax SET domain protein, putative 0.0035 0.0756 0.5
Onchocerca volvulus 0.0275 0.8762 0.8762
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0473 0.2477
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.0991 0.5188
Echinococcus multilocularis methyl CpG binding domain protein 2 0.002 0.0261 0.1365
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.4218 0.4218
Entamoeba histolytica kinase, PfkB family 0.0012 0 0.5
Onchocerca volvulus 0.0312 1 1
Trichomonas vaginalis set domain proteins, putative 0.0275 0.8762 1
Mycobacterium ulcerans fructokinase, PfkB 0.0012 0 0.5
Leishmania major hypothetical protein, conserved 0.0018 0.0193 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0054 0.1415 0.7409
Brugia malayi MH2 domain containing protein 0.0139 0.4218 0.4218
Echinococcus granulosus histone lysine methyltransferase setb 0.0054 0.1415 0.7409
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0756 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1415 0.1415
Trypanosoma cruzi ISWI complex protein 0.0018 0.0193 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.0991 0.5188
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.4218 0.4218
Schistosoma mansoni zinc finger protein 0.0018 0.0193 0.0942
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0713 0.3734
Entamoeba histolytica ribokinase, putative 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.0193 0.0942
Loa Loa (eye worm) hypothetical protein 0.005 0.1251 0.1251
Echinococcus granulosus zinc finger protein 0.0023 0.0358 0.1876
Trypanosoma brucei ISWI complex protein 0.0018 0.0193 1
Brugia malayi Bromodomain containing protein 0.0087 0.2502 0.2502
Onchocerca volvulus 0.0035 0.0756 0.0756
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0054 0.1415 0.6909
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.2336 0.2336
Echinococcus granulosus methyl CpG binding domain protein 2 0.002 0.0261 0.1365
Brugia malayi Bromodomain containing protein 0.0044 0.1082 0.1082
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0261 0.1273
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0054 0.1415 0.6909
Mycobacterium tuberculosis Ribokinase RbsK 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0312 1 1
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0399 0.0399
Schistosoma mansoni hypothetical protein 0.0024 0.0399 0.1949
Trypanosoma cruzi ISWI complex protein 0.0018 0.0193 1
Schistosoma mansoni zinc finger protein 0.0023 0.0358 0.1749
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0756 0.3689
Loa Loa (eye worm) hypothetical protein 0.0047 0.1177 0.1177
Loa Loa (eye worm) hypothetical protein 0.0045 0.1085 0.1085
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0242 0.765 0.765
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0069 0.191 1
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0012 0 0.5
Entamoeba histolytica fructokinase, putative 0.0012 0 0.5
Mycobacterium tuberculosis Adenosine kinase 0.0012 0 0.5
Echinococcus multilocularis zinc finger protein 0.0023 0.0358 0.1876
Brugia malayi Pre-SET motif family protein 0.0035 0.0756 0.0756
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0069 0.191 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0756 0.3957
Schistosoma mansoni bromodomain containing protein 0.0074 0.2049 1
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0012 0 0.5
Brugia malayi PHD-finger family protein 0.0029 0.0565 0.0565
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0756 0.3689
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0284 0.0284
Giardia lamblia Ribokinase 0.0012 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 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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