Detailed information for compound 1754043

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 532.651 | Formula: C25H29FN4O4S2
  • H donors: 1 H acceptors: 5 LogP: 5.23 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H](n1cnc2c(c1=O)ccc(c2)S(=O)(=O)C1CCCC1)CC1CCCCC1)Nc1ncc(s1)F
  • InChi: 1S/C25H29FN4O4S2/c26-22-14-27-25(35-22)29-23(31)21(12-16-6-2-1-3-7-16)30-15-28-20-13-18(10-11-19(20)24(30)32)36(33,34)17-8-4-5-9-17/h10-11,13-17,21H,1-9,12H2,(H,27,29,31)/t21-/m0/s1
  • InChiKey: RKMPMLRDRQAFMM-NRFANRHFSA-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
Loa Loa (eye worm) hypothetical protein 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
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
Plasmodium falciparum 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
Plasmodium vivax hexokinase, putative 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, 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
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
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
Echinococcus multilocularis 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
Entamoeba histolytica hexokinase 2 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
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 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 type 2 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 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
Leishmania major 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
Echinococcus granulosus 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
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 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
Onchocerca volvulus 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 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 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
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
Brugia malayi Hexokinase family protein Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei 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
Brugia malayi 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
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
Loa Loa (eye worm) hexokinase 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 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 Glucokinase 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
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
Onchocerca volvulus Histone deacetylase 10 homolog 0.012 0.2255 1
Schistosoma mansoni histone deacetylase 0.0255 0.8334 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0255 0.8334 1
Trypanosoma cruzi hexokinase, putative 0.0096 0.1184 0.0226
Echinococcus granulosus histone deacetylase 6 0.019 0.5391 0.5292
Echinococcus multilocularis histone deacetylase 0.019 0.5391 0.5292
Toxoplasma gondii histone deacetylase HDAC2 0.0255 0.8334 0.811
Echinococcus multilocularis histone deacetylase 1 0.0255 0.8334 0.8994
Echinococcus multilocularis histone deacetylase 8 0.012 0.2255 0.1348
Brugia malayi histone deacetylase 3 (HD3) 0.0255 0.8334 0.811
Loa Loa (eye worm) hexokinase 0.0096 0.1184 0.1184
Leishmania major hexokinase, putative 0.0096 0.1184 0.0226
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0255 0.8334 0.5
Plasmodium falciparum histone deacetylase, putative 0.019 0.5391 0.5884
Trypanosoma cruzi hexokinase, putative 0.0096 0.1184 0.0226
Brugia malayi Histone deacetylase family protein 0.019 0.5391 0.4772
Trichomonas vaginalis histone deacetylase, putative 0.0255 0.8334 0.5
Plasmodium falciparum histone deacetylase 1 0.0255 0.8334 1
Loa Loa (eye worm) hexokinase type II 0.0096 0.1184 0.1184
Trypanosoma brucei histone deacetylase 1 0.0255 0.8334 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0275 0.0275
Plasmodium vivax histone deacetylase 2, putative 0.019 0.5391 0.4772
Leishmania major hexokinase, putative 0.0096 0.1184 0.0226
Trypanosoma brucei hexokinase 0.0096 0.1184 0.0226
Trichomonas vaginalis histone deacetylase, putative 0.0255 0.8334 0.5
Trypanosoma cruzi histone deacetylase, putative 0.012 0.2255 0.169
Schistosoma mansoni histone deacetylase 1 2 3 0.012 0.2255 0.1498
Leishmania major histone deacetylase, putative 0.0255 0.8334 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0242 0.7753 0.5
Entamoeba histolytica histone deacetylase, putative 0.0255 0.8334 1
Loa Loa (eye worm) hypothetical protein 0.012 0.2255 0.2255
Loa Loa (eye worm) hypothetical protein 0.0172 0.4609 0.4609
Treponema pallidum polypeptide deformylase (def) 0.0242 0.7753 1
Schistosoma mansoni histone deacetylase hda2 0.0196 0.5666 0.6268
Brugia malayi histone deacetylase 1 (HD1) 0.0255 0.8334 0.811
Trypanosoma cruzi histone deacetylase, putative 0.019 0.5391 0.5977
Loa Loa (eye worm) histone deacetylase 1 0.0255 0.8334 0.8334
Echinococcus granulosus histone deacetylase 1 0.0255 0.8334 0.8994
Schistosoma mansoni histone deacetylase 4 5 0.019 0.5391 0.5884
Plasmodium vivax histone deacetylase, putative 0.019 0.5391 0.4772
Plasmodium vivax histone deacetylase, putative 0.0292 1 1
Echinococcus granulosus histone deacetylase 8 0.012 0.2255 0.1348
Echinococcus multilocularis histone deacetylase 7 0.019 0.5391 0.5292
Echinococcus multilocularis histone deacetylase 6 0.0196 0.5666 0.5638
Echinococcus granulosus histone deacetylase 6 0.0196 0.5666 0.5638
Echinococcus multilocularis histone deacetylase 6 0.019 0.5391 0.5292
Trypanosoma brucei histone deacetylase 3 0.019 0.5391 0.5977
Trypanosoma cruzi histone deacetylase 1, putative 0.0255 0.8334 1
Schistosoma mansoni histone deacetylase 0.0255 0.8334 1
Echinococcus multilocularis nuclear receptor co repressor related (ncor) 0.0273 0.9134 1
Trypanosoma cruzi histone deacetylase, putative 0.019 0.5391 0.5977
Trichomonas vaginalis histone deacetylase, putative 0.0255 0.8334 0.5
Echinococcus multilocularis histone deacetylase 6 0.019 0.5391 0.5292
Trypanosoma brucei histone deacetylase 2 0.012 0.2255 0.169
Trichomonas vaginalis histone deacetylase, putative 0.0255 0.8334 0.5
Loa Loa (eye worm) histone deacetylase 11 0.0292 1 1
Plasmodium vivax histone deacetylase 1, putative 0.0255 0.8334 0.811
Plasmodium falciparum peptide deformylase 0.0242 0.7753 0.9187
Loa Loa (eye worm) hexokinase 0.0096 0.1184 0.1184
Plasmodium falciparum histone deacetylase 2 0.019 0.5391 0.5884
Echinococcus granulosus histone deacetylase 7 0.019 0.5391 0.5292
Echinococcus multilocularis histone deacetylase 3 0.0255 0.8334 0.8994
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0255 0.8334 0.5
Trypanosoma cruzi histone deacetylase, putative 0.019 0.5391 0.5977
Loa Loa (eye worm) hypothetical protein 0.0255 0.8334 0.8334
Loa Loa (eye worm) histone deacetylase 0.019 0.5391 0.5391
Trypanosoma brucei hexokinase 0.0096 0.1184 0.0226
Schistosoma mansoni histone deacetylase hda2 0.012 0.2255 0.1498
Toxoplasma gondii histone deacetylase HDAC1 0.019 0.5391 0.4772
Toxoplasma gondii histone deacetylase HDAC4 0.0292 1 1
Trypanosoma brucei histone deacetylase 4 0.019 0.5391 0.5977
Brugia malayi Histone deacetylase family protein 0.019 0.5391 0.4772
Chlamydia trachomatis peptide deformylase 0.0242 0.7753 0.5
Toxoplasma gondii hypothetical protein 0.0242 0.7753 0.7451
Echinococcus granulosus histone deacetylase 0.019 0.5391 0.5292
Echinococcus granulosus histone deacetylase 6 0.019 0.5391 0.5292
Trypanosoma cruzi histone deacetylase, putative 0.012 0.2255 0.169
Trypanosoma brucei hexokinase, putative 0.0096 0.1184 0.0226
Schistosoma mansoni histone deacetylase 4 5 0.019 0.5391 0.5884
Toxoplasma gondii histone deacetylase HDAC3 0.0255 0.8334 0.811
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0255 0.8334 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0255 0.8334 0.5
Toxoplasma gondii histone deacetylase HDAC5 0.012 0.2255 0.1215
Loa Loa (eye worm) histone deacetylase 7A 0.019 0.5391 0.5391
Leishmania major histone deacetylase, putative 0.0255 0.8334 1
Brugia malayi Histone deacetylase 1 0.0255 0.8334 0.811
Giardia lamblia Histone deacetylase 0.0255 0.8334 0.5
Trypanosoma brucei histone deacetylase, putative 0.019 0.5391 0.5977
Echinococcus granulosus nuclear receptor co repressor related ncor 0.0273 0.9134 1
Echinococcus granulosus histone deacetylase 3 0.0255 0.8334 0.8994
Mycobacterium ulcerans peptide deformylase 0.0242 0.7753 0.5
Loa Loa (eye worm) histone deacetylase 3 0.0255 0.8334 0.8334
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0242 0.7753 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0255 0.8334 0.5
Plasmodium vivax peptide deformylase, putative 0.0242 0.7753 0.7451
Leishmania major histone deacetylase, putative 0.019 0.5391 0.5977
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0242 0.7753 0.5
Leishmania major histone deacetylase, putative 0.019 0.5391 0.5977

Activities

Activity type Activity value Assay description Source Reference
%max (binding) = 72 % Activation of glucokinase (unknown origin) relative to control ChEMBL. 23434031
EC50 (binding) = 0.31 uM Activation of glucokinase (unknown origin) ChEMBL. 23434031

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.