Detailed information for compound 1625627

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.533 | Formula: C21H23N9S
  • H donors: 3 H acceptors: 5 LogP: 2.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccccc1Nc1nc(nc2c1ncnc2NCc1nccs1)N1CCNCC1
  • InChi: 1S/C21H23N9S/c1-14-4-2-3-5-15(14)27-20-17-18(28-21(29-20)30-9-6-22-7-10-30)19(26-13-25-17)24-12-16-23-8-11-31-16/h2-5,8,11,13,22H,6-7,9-10,12H2,1H3,(H,24,25,26)(H,27,28,29)
  • InChiKey: KJKSIVYBHVCDPW-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
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0151 0.1587 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0255 0.358 0.6931
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0318 0.4789 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0272 0.3908 0.7764
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.0892 0.1248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0338 0.0005
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0318 0.4789 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.0782 0.0338
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0589 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.0892 0.1248
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0318 0.4789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0122 0.1032 0.1562
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0158 0.1728 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0151 0.1587 0.1869
Loa Loa (eye worm) phosphatidylinositol 3 0.0526 0.8792 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0151 0.1587 0.131
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0112 0.0851 0.1157
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0338 0.0005
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0151 0.1587 0.2533
Trichomonas vaginalis PIKK family atypical protein kinase 0.0104 0.0693 0.0803
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0151 0.1587 0.2533
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0318 0.4789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0122 0.1032 0.1562
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0221 0.2936 0.5839
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151 0.1587 0.281
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0318 0.4789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.0892 0.1248
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0146 0.1496 0.1637
Loa Loa (eye worm) hypothetical protein 0.0209 0.2704 0.2658
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0338 0.0005
Trypanosoma cruzi target of rapamycin kinase 3 0.0122 0.1034 0.1243
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0338 0.0005
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.0892 0.1248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151 0.1587 0.281
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.0892 0.1248
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0318 0.4789 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0151 0.1587 0.0804
Entamoeba histolytica hypothetical protein 0.0255 0.358 0.6931
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.0892 0.1248
Trichomonas vaginalis PIKK family atypical protein kinase 0.013 0.119 0.1918
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0112 0.0851 0.1157
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0112 0.0851 0.5364
Trichomonas vaginalis PIKK family atypical protein kinase 0.0101 0.0635 0.0671
Trichomonas vaginalis PIKK family atypical protein kinase 0.0094 0.0495 0.0356
Brugia malayi hypothetical protein 0.0312 0.4689 0.9747
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0318 0.4789 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0209 0.2704 0.1328
Trichomonas vaginalis PIKK family atypical protein kinase 0.0122 0.1032 0.1562
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0151 0.1587 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0209 0.2704 0.1328
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.0892 0.1248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0094 0.0495 0.0356
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0151 0.1587 0.1869
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0589 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0151 0.1587 0.1869
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0112 0.0851 0.1157
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0221 0.2936 0.5839
Trichomonas vaginalis PIKK family atypical protein kinase 0.0122 0.1032 0.1562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0122 0.1032 0.1562
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0209 0.2704 0.4706
Onchocerca volvulus 0.0312 0.4689 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0.0479 0.032
Trichomonas vaginalis PIKK family atypical protein kinase 0.0094 0.0495 0.0356
Toxoplasma gondii target of rapamycin (TOR), putative 0.0114 0.0892 0.5
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0122 0.1034 0.6514
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0076 0.0156 0.0985
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0151 0.1587 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0112 0.0851 0.0817
Giardia lamblia GTOR 0.0151 0.1587 0.9047
Loa Loa (eye worm) hypothetical protein 0.0312 0.4689 0.5052
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151 0.1587 0.281
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0299 0.4438 0.911
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0151 0.1587 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0.0479 0.032

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 60 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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