Detailed information for compound 1642281

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.421 | Formula: C18H22N8
  • H donors: 3 H acceptors: 4 LogP: 2.27 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1ncnc2c1nc(nc2Nc1ccccc1C)N1CCNCC1
  • InChi: 1S/C18H22N8/c1-12-5-3-4-6-13(12)23-17-14-15(16(19-2)22-11-21-14)24-18(25-17)26-9-7-20-8-10-26/h3-6,11,20H,7-10H2,1-2H3,(H,19,21,22)(H,23,24,25)
  • InChiKey: NLHAWPRZWKTHRI-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
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 glutaminyl cyclase (M28 family) 0.0356 1 1
Loa Loa (eye worm) hypothetical protein 0.0312 0.8661 0.8661
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0356 1 1
Onchocerca volvulus 0.0312 0.8661 0.8661
Trypanosoma cruzi glutaminyl cyclase, putative 0.0057 0.0763 0.5
Schistosoma mansoni Fxna peptidase (M28 family) 0.0057 0.0763 0.0763
Loa Loa (eye worm) leucyl aminopeptidase 0.0057 0.0763 0.0763
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0057 0.0763 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0763 0.0763
Onchocerca volvulus Fxna peptidase homolog 0.0057 0.0763 0.0763
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0057 0.0763 0.0763
Onchocerca volvulus 0.0057 0.0763 0.0763
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0763 0.5
Onchocerca volvulus Fxna peptidase homolog 0.0057 0.0763 0.0763
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0057 0.0763 0.5
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0356 1 1
Brugia malayi nicalin 0.0057 0.0763 0.0763
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0057 0.0763 0.0763
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0057 0.0763 0.0763
Mycobacterium tuberculosis Conserved protein 0.0057 0.0763 0.5
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0057 0.0763 0.0763
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0763 0.5
Toxoplasma gondii hypothetical protein 0.0057 0.0763 0.5
Schistosoma mansoni nicalin (M28 family) 0.0057 0.0763 0.0763
Loa Loa (eye worm) hypothetical protein 0.0356 1 1
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0057 0.0763 0.0763
Onchocerca volvulus Glutaminyl cyclase homolog 0.0356 1 1
Leishmania major hypothetical protein, conserved 0.0057 0.0763 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0057 0.0763 0.5
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0057 0.0763 0.0763
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0057 0.0763 0.0763
Mycobacterium ulcerans hypothetical protein 0.0057 0.0763 0.5
Toxoplasma gondii peptidase, M28 family protein 0.0057 0.0763 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0763 0.0763
Brugia malayi FXNA 0.0057 0.0763 0.0763
Brugia malayi leucyl aminopeptidase 0.0057 0.0763 0.0763
Loa Loa (eye worm) hypothetical protein 0.0057 0.0763 0.0763
Brugia malayi hypothetical protein 0.0312 0.8661 0.8661
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0763 0.5
Leishmania major glutaminyl cyclase, putative 0.0057 0.0763 0.5
Onchocerca volvulus Fxna peptidase homolog 0.0057 0.0763 0.0763
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0057 0.0763 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0763 0.0763
Trypanosoma brucei glutaminyl cyclase, putative 0.0057 0.0763 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 400 nM Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay ChEMBL. 24900346

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.