Detailed information for compound 1642273

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.576 | Formula: C22H28N8S
  • H donors: 3 H acceptors: 4 LogP: 3.89 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccccc1Nc1nc(nc2c1ncnc2NCCC1CC1)N1CCNCC1
  • InChi: 1S/C22H28N8S/c1-31-17-5-3-2-4-16(17)27-21-18-19(28-22(29-21)30-12-10-23-11-13-30)20(26-14-25-18)24-9-8-15-6-7-15/h2-5,14-15,23H,6-13H2,1H3,(H,24,25,26)(H,27,28,29)
  • InChiKey: XJFHBBNECPEYDI-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
Toxoplasma gondii peptidase, M28 family protein 0.037 0.0287 0.5
Onchocerca volvulus Fxna peptidase homolog 0.037 0.0287 0.0287
Loa Loa (eye worm) hypothetical protein 0.037 0.0287 0.0287
Onchocerca volvulus Fxna peptidase homolog 0.037 0.0287 0.0287
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.037 0.0287 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.037 0.0287 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.2325 1 1
Onchocerca volvulus Glutaminyl cyclase homolog 0.2325 1 1
Loa Loa (eye worm) hypothetical protein 0.037 0.0287 0.0287
Brugia malayi leucyl aminopeptidase 0.037 0.0287 0.0287
Leishmania major hypothetical protein, conserved 0.037 0.0287 0.5
Leishmania major glutaminyl cyclase, putative 0.037 0.0287 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.037 0.0287 0.5
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.2325 1 1
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.2325 1 1
Trichomonas vaginalis conserved hypothetical protein 0.037 0.0287 0.5
Mycobacterium tuberculosis Conserved protein 0.037 0.0287 0.5
Loa Loa (eye worm) leucyl aminopeptidase 0.037 0.0287 0.0287
Trypanosoma cruzi glutaminyl cyclase, putative 0.037 0.0287 0.5
Loa Loa (eye worm) hypothetical protein 0.2325 1 1
Trichomonas vaginalis conserved hypothetical protein 0.037 0.0287 0.5
Loa Loa (eye worm) hypothetical protein 0.037 0.0287 0.0287
Toxoplasma gondii hypothetical protein 0.037 0.0287 0.5
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.037 0.0287 0.5
Trypanosoma brucei glutaminyl cyclase, putative 0.037 0.0287 0.5
Mycobacterium ulcerans hypothetical protein 0.037 0.0287 0.5
Brugia malayi nicalin 0.037 0.0287 0.0287
Onchocerca volvulus 0.037 0.0287 0.0287
Loa Loa (eye worm) hypothetical protein 0.037 0.0287 0.0287
Brugia malayi FXNA 0.037 0.0287 0.0287
Onchocerca volvulus Fxna peptidase homolog 0.037 0.0287 0.0287
Trichomonas vaginalis conserved hypothetical protein 0.037 0.0287 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 50 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.

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