Detailed information for compound 1853795

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.459 | Formula: C23H22N6O4
  • H donors: 1 H acceptors: 6 LogP: 2.04 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)c1cnc(cn1)Oc1cc(cc2c1cc(o2)C)C(=O)Nc1cnc(cn1)C)C
  • InChi: 1S/C23H22N6O4/c1-5-29(4)23(31)17-10-27-21(12-25-17)33-19-8-15(7-18-16(19)6-14(3)32-18)22(30)28-20-11-24-13(2)9-26-20/h6-12H,5H2,1-4H3,(H,26,28,30)
  • InChiKey: FWJZEJHVAJFEPN-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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum hexokinase (hxk) Get druggable targets OG5_126743 All targets in OG5_126743
Cryptosporidium parvum hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma congolense 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
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 gambiense hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Babesia bovis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei 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 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
Trypanosoma brucei gambiense hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei 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
Loa Loa (eye worm) hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania major hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Cryptosporidium hominis hexokinase i Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium knowlesi hexokinase, putative 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 Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium falciparum hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma mansoni hexokinase 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
Toxoplasma gondii 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
Plasmodium berghei hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium yoelii hexokinase 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
Loa Loa (eye worm) hypothetical 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
Brugia malayi hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania braziliensis hexokinase, putative 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
Echinococcus multilocularis hexokinase type 2 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
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
Theileria parva 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 Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania mexicana 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 Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania donovani hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi 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 Glucokinase GLK1 (YCL040W) 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
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium vivax hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Entamoeba histolytica hexokinase 1 Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi 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
Theileria parva hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase 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

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
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0763 0.7141 0.8962
Loa Loa (eye worm) hypothetical protein 0.1036 1 1
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0137 0.0601 0.0754
Echinococcus granulosus hexokinase 0.0096 0.0178 0.0178
Echinococcus multilocularis hexokinase 0.0096 0.0178 0.0178
Echinococcus granulosus GPCR family 3 C terminal 0.0137 0.0601 0.0601
Brugia malayi Receptor family ligand binding region containing protein 0.0216 0.1427 0.1792
Toxoplasma gondii hexokinase 0.0096 0.0178 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.041 0.346 0.3772
Trypanosoma cruzi hexokinase, putative 0.0096 0.0178 1
Schistosoma mansoni hexokinase 0.0096 0.0178 0.0194
Loa Loa (eye worm) hypothetical protein 0.0216 0.1427 0.1427
Echinococcus multilocularis hexokinase 0.0096 0.0178 0.0178
Echinococcus granulosus hexokinase 0.0096 0.0178 0.0178
Echinococcus multilocularis hexokinase type 2 0.0096 0.0178 0.0178
Echinococcus granulosus metabotropic glutamate receptor 2 0.0705 0.654 0.654
Plasmodium falciparum hexokinase 0.0096 0.0178 0.5
Onchocerca volvulus 0.0096 0.0178 0.2962
Trypanosoma brucei hexokinase 0.0096 0.0178 0.5
Loa Loa (eye worm) glutamate receptor 0.0331 0.2633 0.2633
Echinococcus multilocularis metabotropic glutamate receptor 5 0.1036 1 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0137 0.0601 1
Brugia malayi metabotropic glutamate receptor type 2 0.041 0.346 0.4342
Leishmania major hexokinase, putative 0.0096 0.0178 1
Trypanosoma cruzi hexokinase, putative 0.0096 0.0178 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0957 0.9173 1
Schistosoma mansoni hypothetical protein 0.0137 0.0601 0.0655
Trypanosoma brucei hexokinase 0.0096 0.0178 0.5
Brugia malayi Hexokinase family protein 0.0096 0.0178 0.0223
Plasmodium vivax hexokinase, putative 0.0096 0.0178 0.5
Loa Loa (eye worm) glutamate receptor 0.0842 0.7968 0.7968
Echinococcus granulosus hexokinase 0.0096 0.0178 0.0178
Schistosoma mansoni metabotropic glutamate receptor 0.0705 0.654 0.713
Loa Loa (eye worm) hexokinase type II 0.0096 0.0178 0.0178
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0216 0.1427 0.1427
Trypanosoma brucei hexokinase, putative 0.0096 0.0178 0.5
Onchocerca volvulus 0.0096 0.0178 0.2962
Entamoeba histolytica hexokinase 1 0.0096 0.0178 1
Entamoeba histolytica hexokinase 2 0.0096 0.0178 1
Onchocerca volvulus Poor gastrulation protein homolog 0.0137 0.0601 1
Treponema pallidum hexokinase (hxk) 0.0096 0.0178 0.5
Loa Loa (eye worm) hexokinase 0.0096 0.0178 0.0178
Loa Loa (eye worm) hypothetical protein 0.0137 0.0601 0.0601
Onchocerca volvulus 0.0096 0.0178 0.2962
Echinococcus multilocularis GPCR, family 3, C terminal 0.0137 0.0601 0.0601
Echinococcus multilocularis hexokinase 0.0096 0.0178 0.0178
Loa Loa (eye worm) hexokinase 0.0096 0.0178 0.0178
Leishmania major hexokinase, putative 0.0096 0.0178 1
Echinococcus granulosus hexokinase type 2 0.0096 0.0178 0.0178
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0705 0.654 0.654
Brugia malayi hexokinase 0.0096 0.0178 0.0223
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0216 0.1427 0.1427
Brugia malayi Metabotropic glutamate receptor precursor. 0.0842 0.7968 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) < 8 ml/min.kg Intrinsic clearance in human liver microsomes ChEMBL. No reference
EC50 (binding) = 153 nM Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay LITERATURE. No reference
Inhibition (binding) = 6 % Inhibition of dofetilide binding to human ERG at 10 uM relative to control ChEMBL. No reference

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

No literature references available for this target.

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