Detailed information for compound 1641666

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 573.656 | Formula: C27H28FN3O6S2
  • H donors: 1 H acceptors: 4 LogP: 4.95 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)N2CC3CCC(C2)O3)cc(c1)C(=O)Nc1ncc(s1)F)C
  • InChi: 1S/C27H28FN3O6S2/c1-17(2)9-10-35-22-11-18(26(32)30-27-29-14-25(28)38-27)12-23(13-22)36-19-5-7-24(8-6-19)39(33,34)31-15-20-3-4-21(16-31)37-20/h5-9,11-14,20-21H,3-4,10,15-16H2,1-2H3,(H,29,30,32)
  • InChiKey: WLNRSXUPQQKTNY-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 glucokinase (hexokinase 4) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei 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
Leishmania major hexokinase, putative 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
Plasmodium falciparum hexokinase 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
Loa Loa (eye worm) 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 GLK1 (YCL040W) 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
Echinococcus multilocularis hexokinase 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 donovani 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
Babesia bovis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus 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 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
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
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
Plasmodium berghei hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Theileria parva 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
Loa Loa (eye worm) hexokinase type II Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Cryptosporidium hominis hexokinase i Get druggable targets OG5_126743 All targets in OG5_126743
Brugia malayi hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Cryptosporidium parvum hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Treponema pallidum hexokinase (hxk) 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
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
Plasmodium yoelii 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
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
Leishmania braziliensis 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
Entamoeba histolytica hexokinase 2 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
Leishmania infantum hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium knowlesi 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
Echinococcus multilocularis hexokinase type 2 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
Leishmania major 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
Schistosoma mansoni hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Toxoplasma gondii hexokinase 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
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0123 1 1
Trypanosoma cruzi hexokinase, putative 0.0096 0.5697 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 0.0758 0.0758
Brugia malayi Nuclear hormone receptor-like 1 0.0065 0.0758 0.0758
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0123 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0123 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0123 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0836 0.0836
Echinococcus multilocularis hexokinase 0.0096 0.5697 0.5344
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0123 1 1
Trypanosoma cruzi hexokinase, putative 0.0096 0.5697 0.5
Brugia malayi hypothetical protein 0.0065 0.0758 0.0758
Onchocerca volvulus 0.0123 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0123 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0123 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0123 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0123 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0065 0.0758 0.0758
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0123 1 1
Echinococcus multilocularis hexokinase 0.0096 0.5697 0.5344
Schistosoma mansoni hexokinase 0.0096 0.5697 0.5344
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0123 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0758 0.0758
Echinococcus granulosus FTZ F1 alpha 0.0123 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0123 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0123 1 1
Brugia malayi Hexokinase family protein 0.0096 0.5697 0.5697
Loa Loa (eye worm) hypothetical protein 0.0123 1 1
Echinococcus granulosus hexokinase 0.0096 0.5697 0.5344
Echinococcus multilocularis hexokinase type 2 0.0096 0.5697 0.5344
Entamoeba histolytica hexokinase 1 0.0096 0.5697 0.5
Plasmodium falciparum hexokinase 0.0096 0.5697 0.5
Loa Loa (eye worm) hexokinase 0.0096 0.5697 0.5697
Brugia malayi nuclear hormone receptor 0.0123 1 1
Brugia malayi steroid hormone receptor 0.0123 1 1
Leishmania major hexokinase, putative 0.0096 0.5697 0.5
Brugia malayi hexokinase 0.0096 0.5697 0.5697
Onchocerca volvulus Bile acid receptor homolog 0.0123 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0123 1 1
Brugia malayi nuclear receptor NHR-88 0.0123 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0123 1 1
Echinococcus multilocularis hexokinase 0.0096 0.5697 0.5344
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0123 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0123 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0758 0.0758
Trypanosoma brucei hexokinase 0.0096 0.5697 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0123 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0123 1 1
Schistosoma mansoni nuclear hormone receptor 0.0123 1 1
Echinococcus granulosus hexokinase 0.0096 0.5697 0.5344
Echinococcus granulosus hexokinase 0.0096 0.5697 0.5344
Brugia malayi Steroid receptor seven-up type 2 0.0123 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0123 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0123 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0123 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0123 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0123 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0123 1 1
Loa Loa (eye worm) hypothetical protein 0.0123 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0123 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0758 0.0758
Plasmodium vivax hexokinase, putative 0.0096 0.5697 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0123 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0123 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0123 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0123 1 1
Brugia malayi hypothetical protein 0.0065 0.0758 0.0758
Loa Loa (eye worm) hexokinase 0.0096 0.5697 0.5697
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0123 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0123 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0123 1 1
Schistosoma mansoni coup transcription factor 0.0123 1 1
Onchocerca volvulus 0.0096 0.5697 0.5697
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0123 1 1
Echinococcus granulosus hexokinase type 2 0.0096 0.5697 0.5344
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0123 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0065 0.0758 0.0758
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0123 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0123 1 1
Schistosoma mansoni thyroid hormone receptor 0.0123 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0123 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0123 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0123 1 1
Treponema pallidum hexokinase (hxk) 0.0096 0.5697 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0123 1 1
Toxoplasma gondii hexokinase 0.0096 0.5697 0.5
Onchocerca volvulus 0.0096 0.5697 0.5697
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0123 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0123 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0123 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0123 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0123 1 1
Loa Loa (eye worm) hypothetical protein 0.0123 1 1
Onchocerca volvulus 0.0096 0.5697 0.5697
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0123 1 1
Brugia malayi nuclear receptor RXR 0.0065 0.0758 0.0758
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0123 1 1
Schistosoma mansoni thyroid hormone receptor 0.0123 1 1
Loa Loa (eye worm) hypothetical protein 0.0123 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0123 1 1
Leishmania major hexokinase, putative 0.0096 0.5697 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 1 1
Loa Loa (eye worm) hexokinase type II 0.0096 0.5697 0.5697
Trypanosoma brucei hexokinase 0.0096 0.5697 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0123 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0758 0.0758
Echinococcus multilocularis FTZ F1 alpha 0.0123 1 1
Trypanosoma brucei hexokinase, putative 0.0096 0.5697 0.5
Entamoeba histolytica hexokinase 2 0.0096 0.5697 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 78 nM Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis ChEMBL. 22459213
FC (binding) = 1.9 Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis relative to control ChEMBL. 22459213

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.