Detailed information for compound 1641668

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 549.61 | Formula: C25H25F2N3O5S2
  • H donors: 1 H acceptors: 4 LogP: 5.25 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: F[C@H]1CCN(C1)S(=O)(=O)c1ccc(cc1)Oc1cc(OCC=C(C)C)cc(c1)C(=O)Nc1ncc(s1)F
  • InChi: 1S/C25H25F2N3O5S2/c1-16(2)8-10-34-20-11-17(24(31)29-25-28-14-23(27)36-25)12-21(13-20)35-19-3-5-22(6-4-19)37(32,33)30-9-7-18(26)15-30/h3-6,8,11-14,18H,7,9-10,15H2,1-2H3,(H,28,29,31)/t18-/m0/s1
  • InChiKey: UCEWQSGJSJZKKB-SFHVURJKSA-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
Echinococcus granulosus 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
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
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 granulosus hexokinase 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
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
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
Schistosoma mansoni hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania braziliensis 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
Trypanosoma cruzi hexokinase, putative 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
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
Trypanosoma brucei 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 similar to D.occidentalis hexokinase HXK which is able to phosphorylate glucose and fructose Get druggable targets OG5_126743 All targets in OG5_126743
Cryptosporidium parvum 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
Leishmania donovani 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 mexicana 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
Brugia malayi Hexokinase family protein Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium vivax 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
Loa Loa (eye worm) 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
Loa Loa (eye worm) hexokinase 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 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
Plasmodium berghei 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
Babesia bovis 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
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
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 brucei hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium falciparum 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
Loa Loa (eye worm) hypothetical protein 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 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 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 congolense hexokinase 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 Get druggable targets OG5_126743 All targets in OG5_126743
Treponema pallidum hexokinase (hxk) 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-like 1 0.0081 0.1746 0.1071
Echinococcus granulosus FTZ F1 alpha 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0756 0.0756
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0153 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0153 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0153 1 1
Brugia malayi hypothetical protein 0.0081 0.1746 0.1071
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0081 0.1746 0.1071
Brugia malayi hypothetical protein 0.0081 0.1746 0.1071
Loa Loa (eye worm) hexokinase 0.0096 0.3495 0.3495
Entamoeba histolytica hexokinase 2 0.0096 0.3495 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0153 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1746 0.1746
Plasmodium vivax hexokinase, putative 0.0096 0.3495 0.5
Onchocerca volvulus 0.0096 0.3495 0.2963
Echinococcus granulosus ecdysone induced protein 78C 0.0153 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0153 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0756 0.0756
Trypanosoma brucei hexokinase 0.0096 0.3495 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0153 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0081 0.1746 0.1071
Schistosoma mansoni thyroid hormone receptor 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0756 0.0756
Echinococcus granulosus hexokinase 0.0096 0.3495 0.2963
Brugia malayi nuclear hormone receptor 0.0153 1 1
Brugia malayi steroid hormone receptor 0.0153 1 1
Plasmodium falciparum hexokinase 0.0096 0.3495 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0153 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0153 1 1
Entamoeba histolytica hexokinase 1 0.0096 0.3495 0.5
Trypanosoma cruzi hexokinase, putative 0.0096 0.3495 0.5
Brugia malayi hexokinase 0.0096 0.3495 0.2963
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0153 1 1
Brugia malayi Hexokinase family protein 0.0096 0.3495 0.2963
Echinococcus granulosus hexokinase 0.0096 0.3495 0.2963
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0072 0.0756 0.0756
Schistosoma mansoni RAR-like nuclear receptor 0.0153 1 1
Brugia malayi nuclear receptor NHR-88 0.0153 1 1
Echinococcus granulosus hexokinase 0.0096 0.3495 0.2963
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0081 0.1746 0.1746
Loa Loa (eye worm) hypothetical protein 0.0072 0.0756 0.0756
Loa Loa (eye worm) DR-78 0.0072 0.0756 0.0756
Treponema pallidum hexokinase (hxk) 0.0096 0.3495 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0756 0.0756
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0153 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0153 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0072 0.0756 0.0756
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0153 1 1
Echinococcus multilocularis hexokinase 0.0096 0.3495 0.2963
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0153 1 1
Toxoplasma gondii hexokinase 0.0096 0.3495 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0153 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Onchocerca volvulus 0.0096 0.3495 0.2963
Onchocerca volvulus 0.0153 1 1
Trypanosoma cruzi hexokinase, putative 0.0096 0.3495 0.5
Loa Loa (eye worm) hexokinase 0.0096 0.3495 0.3495
Trypanosoma brucei hexokinase 0.0096 0.3495 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0153 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0153 1 1
Schistosoma mansoni nuclear hormone receptor 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0756 0.0756
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Echinococcus granulosus hexokinase type 2 0.0096 0.3495 0.2963
Loa Loa (eye worm) hypothetical protein 0.0072 0.0756 0.0756
Echinococcus multilocularis hexokinase 0.0096 0.3495 0.2963
Trypanosoma brucei hexokinase, putative 0.0096 0.3495 0.5
Loa Loa (eye worm) hexokinase type II 0.0096 0.3495 0.3495
Echinococcus multilocularis ecdysone induced protein 78C 0.0153 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0153 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0153 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0153 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0153 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0153 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0153 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0153 1 1
Echinococcus multilocularis hexokinase type 2 0.0096 0.3495 0.2963
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0081 0.1746 0.1071
Loa Loa (eye worm) hypothetical protein 0.0072 0.0756 0.0756
Loa Loa (eye worm) nuclear hormone receptor 0.0072 0.0756 0.0756
Brugia malayi Nuclear hormone receptor-like 1 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0153 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0756 0.0756
Onchocerca volvulus 0.0096 0.3495 0.2963
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1746 0.1746
Brugia malayi photoreceptor-specific nuclear receptor 0.0153 1 1
Leishmania major hexokinase, putative 0.0096 0.3495 0.5
Schistosoma mansoni thyroid hormone receptor 0.0153 1 1
Echinococcus multilocularis hexokinase 0.0096 0.3495 0.2963
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0153 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0756 0.0756
Loa Loa (eye worm) hypothetical protein 0.0072 0.0756 0.0756
Brugia malayi nuclear receptor RXR 0.0081 0.1746 0.1071
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0153 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0153 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0153 1 1
Schistosoma mansoni hexokinase 0.0096 0.3495 0.2963
Loa Loa (eye worm) hypothetical protein 0.0081 0.1746 0.1746
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0756 0.0756
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1746 0.1746
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0153 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0153 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0153 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0081 0.1746 0.1071
Loa Loa (eye worm) hypothetical protein 0.0081 0.1746 0.1746
Brugia malayi Nuclear hormone receptor-like 1 0.0081 0.1746 0.1071
Leishmania major hexokinase, putative 0.0096 0.3495 0.5
Schistosoma mansoni coup transcription factor 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0756 0.0756

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 8.1 % Hypoglycemic activity in ICR mouse assessed as reduction in blood glucose level at 10 mg/kg, po measured within 1 hr relative to control ChEMBL. 22459213
EC50 (binding) = 44.8 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) = 2.2 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.