Detailed information for compound 1691143

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.459 | Formula: C23H22N6O3
  • H donors: 1 H acceptors: 5 LogP: 1.99 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1nc2c(c1)c(Oc1ccc(cc1)C(=O)N(C)C)cc(c2)C(=O)Nc1cnc(cn1)C
  • InChi: 1S/C23H22N6O3/c1-14-11-25-21(12-24-14)26-22(30)16-9-19-18(13-29(4)27-19)20(10-16)32-17-7-5-15(6-8-17)23(31)28(2)3/h5-13H,1-4H3,(H,25,26,30)
  • InChiKey: VFNOJEBCZRXYMG-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 glucokinase (hexokinase 4) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Toxoplasma gondii hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania infantum hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium yoelii hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hexokinase type II Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans similar to D.occidentalis hexokinase HXK which is able to phosphorylate glucose and fructose Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Brugia malayi Hexokinase family protein Get druggable targets OG5_126743 All targets in OG5_126743
Entamoeba histolytica hexokinase 2 Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma congolense hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Brugia malayi hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium knowlesi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania donovani hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Neospora caninum cDNA FLJ57348, highly similar to Homo sapiens hexokinase domain containing 1 (HKDC1), mRNA, related Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania braziliensis hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma japonicum ko:K00844 hexokinase [EC2.7.1.1], putative Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania major hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania mexicana hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei gambiense hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase type 2 Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania infantum hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania major hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans similar to D.occidentalis hexokinase HXK which is able to phosphorylate glucose and fructose Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase type 2 Get druggable targets OG5_126743 All targets in OG5_126743
Cryptosporidium hominis hexokinase i Get druggable targets OG5_126743 All targets in OG5_126743
Entamoeba histolytica hexokinase 1 Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania mexicana hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei gambiense hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Babesia bovis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium berghei hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Treponema pallidum hexokinase (hxk) Get druggable targets OG5_126743 All targets in OG5_126743
Theileria parva hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma mansoni hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium falciparum hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Theileria parva hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium vivax hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hexokinase family protein glucokinase (hexokinase 4) 465 aa 470 aa 30.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0801 0.207 1
Leishmania major malonyl-coa decarboxylase-like protein 0.1362 0.3741 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0386 0.0839 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0104 0 0.5
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0519 0.1232 0.2956
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1506 0.4167 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.1506 0.4167 1
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1362 0.3741 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0637 0.1584 0.7652
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0268 0.0486 0.2348
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0104 0 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0268 0.0486 0.13
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0801 0.207 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0801 0.207 1
Loa Loa (eye worm) hypothetical protein 0.3467 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0777 0.2 0.966
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0268 0.0486 0.1167
Loa Loa (eye worm) hypothetical protein 0.0519 0.1232 0.1232
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0519 0.1232 0.1232
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0268 0.0486 0.2348
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0801 0.207 0.5534
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0801 0.207 0.207
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1506 0.4167 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1362 0.3741 1
Loa Loa (eye worm) hypothetical protein 0.0282 0.0529 0.0529
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.055 0.1325 0.6399
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0268 0.0486 0.2348
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0801 0.207 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.055 0.1325 0.6399
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0519 0.1232 0.2956
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0355 0.0745 0.3601
Loa Loa (eye worm) phosphatidylinositol 3 0.1342 0.3681 0.3681
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0244 0.0416 0.1111
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0268 0.0486 0.2348
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0705 0.1787 0.1787
Entamoeba histolytica hypothetical protein 0.0637 0.1584 0.7652
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.3467 1 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0244 0.0416 0.0416
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0268 0.0486 0.2348
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0268 0.0486 0.13
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0268 0.0486 0.0486
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0801 0.207 0.5534
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0104 0 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1362 0.3741 1
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0104 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.71 uM Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling ChEMBL. 23089526
Ratio (binding) = 0.16 Ratio of recombinant human glucokinase Km at maximum activator concentration to recombinant human glucokinase Km in absence of activator ChEMBL. 23089526
Ratio (binding) = 0.65 Ratio of recombinant human glucokinase velocity at maximum activator concentration to recombinant human glucokinase velocity in absence of activator ChEMBL. 23089526

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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