Detailed information for compound 1050985

Basic information

Technical information
  • TDR Targets ID: 1050985
  • Name: 1-[2-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2- yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethan one
  • MW: 490.574 | Formula: C26H26N4O4S
  • H donors: 1 H acceptors: 5 LogP: 3.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCS(=O)(=O)c1ccc(cc1)Oc1cc2nc([nH]c2cc1C1CCCN1C(=O)C)c1ccccn1
  • InChi: 1S/C26H26N4O4S/c1-3-35(32,33)19-11-9-18(10-12-19)34-25-16-23-22(28-26(29-23)21-7-4-5-13-27-21)15-20(25)24-8-6-14-30(24)17(2)31/h4-5,7,9-13,15-16,24H,3,6,8,14H2,1-2H3,(H,28,29)
  • InChiKey: YKLHMCDLIZAOMC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-[6-(4-ethylsulfonylphenoxy)-2-(2-pyridyl)-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
  • 1-[2-[6-(4-ethylsulfonylphenoxy)-2-(2-pyridyl)-3H-benzimidazol-5-yl]-1-pyrrolidinyl]ethanone

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
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
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
Leishmania infantum 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
Trypanosoma brucei hexokinase, 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
Loa Loa (eye worm) hexokinase type II Get druggable targets OG5_126743 All targets in OG5_126743
Babesia bovis 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
Trypanosoma brucei 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
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
Echinococcus multilocularis 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
Cryptosporidium parvum 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
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 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
Plasmodium vivax 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
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
Trypanosoma brucei 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
Echinococcus multilocularis hexokinase type 2 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 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 donovani 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
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
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
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
Leishmania infantum 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
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 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
Brugia malayi 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 similar to D.occidentalis hexokinase HXK which is able to phosphorylate glucose and fructose 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
Schistosoma mansoni hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus 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
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) 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
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0062 0.0062
Trypanosoma brucei hexokinase 0.0096 0.3254 0.5
Onchocerca volvulus 0.0096 0.3254 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0563 0.0563
Echinococcus granulosus hexokinase type 2 0.0096 0.3254 0.3212
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1466 0.1412
Leishmania major hexokinase, putative 0.0096 0.3254 0.5
Echinococcus multilocularis lamin 0.0031 0.0586 0.0528
Loa Loa (eye worm) hexokinase 0.006 0.1789 0.1789
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0586 0.0586
Onchocerca volvulus 0.0096 0.3254 1
Echinococcus multilocularis geminin 0.0194 0.726 0.7243
Loa Loa (eye worm) hypothetical protein 0.0031 0.0586 0.0586
Schistosoma mansoni intermediate filament proteins 0.0031 0.0586 0.0528
Loa Loa (eye worm) hexokinase type II 0.0096 0.3254 0.3254
Loa Loa (eye worm) hypothetical protein 0.0261 1 1
Schistosoma mansoni hexokinase 0.0096 0.3254 0.3212
Echinococcus granulosus intermediate filament protein 0.0031 0.0586 0.0528
Trypanosoma brucei hexokinase 0.0096 0.3254 0.5
Brugia malayi Hexokinase family protein 0.0096 0.3254 1
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0919 0.2826
Echinococcus multilocularis serotonin receptor 0.0261 1 1
Plasmodium vivax hexokinase, putative 0.0096 0.3254 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.1658 0.1658
Entamoeba histolytica hexokinase 2 0.0096 0.3254 0.5
Brugia malayi Hexokinase family protein 0.006 0.1789 0.5499
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.1658 0.5096
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1466 0.1412
Entamoeba histolytica hexokinase 1 0.0096 0.3254 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0586 0.1802
Brugia malayi hexokinase 0.0096 0.3254 1
Echinococcus multilocularis serotonin receptor 0.0261 1 1
Echinococcus granulosus geminin 0.0194 0.726 0.7243
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1466 0.1412
Echinococcus multilocularis lamin dm0 0.0031 0.0586 0.0528
Schistosoma mansoni biogenic amine (5HT) receptor 0.0261 1 1
Echinococcus multilocularis hexokinase type 2 0.0096 0.3254 0.3212
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0062 0.0191
Loa Loa (eye worm) hypothetical protein 0.0031 0.0573 0.0573
Toxoplasma gondii hexokinase 0.0096 0.3254 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1466 0.4505
Echinococcus granulosus hexokinase 0.0096 0.3254 0.3212
Echinococcus granulosus lamin dm0 0.0031 0.0586 0.0528
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1466 0.1466
Loa Loa (eye worm) hexokinase 0.003 0.054 0.054
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1466 0.1412
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0062 0.0191
Schistosoma mansoni lamin 0.0031 0.0586 0.0528
Brugia malayi Hexokinase family protein 0.003 0.054 0.1658
Echinococcus granulosus hexokinase 0.0096 0.3254 0.3212
Leishmania major hexokinase, putative 0.0096 0.3254 0.5
Onchocerca volvulus Hexokinase homolog 0.006 0.1789 0.4509
Schistosoma mansoni lamin 0.0031 0.0586 0.0528
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1466 0.1412
Echinococcus multilocularis musashi 0.0031 0.0586 0.0528
Plasmodium falciparum hexokinase 0.0096 0.3254 0.5
Trypanosoma cruzi hexokinase, putative 0.0096 0.3254 0.5
Echinococcus granulosus hexokinase 0.0096 0.3254 0.3212
Echinococcus multilocularis hexokinase 0.0096 0.3254 0.3212
Trypanosoma brucei hexokinase, putative 0.0096 0.3254 0.5
Loa Loa (eye worm) hexokinase 0.0096 0.3254 0.3254
Loa Loa (eye worm) hypothetical protein 0.0261 1 1
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0586 0.0586
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1466 0.1412
Onchocerca volvulus 0.006 0.1789 0.4509
Schistosoma mansoni hypothetical protein 0.0194 0.726 0.7243
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1466 0.1412
Treponema pallidum hexokinase (hxk) 0.0096 0.3254 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.1658 0.5096
Brugia malayi hexokinase type II 0.0031 0.0573 0.1761
Loa Loa (eye worm) hypothetical protein 0.0057 0.1658 0.1658
Echinococcus multilocularis hexokinase 0.0096 0.3254 0.3212
Schistosoma mansoni hypothetical protein 0.0039 0.0919 0.0863
Loa Loa (eye worm) hexokinase 0.0096 0.3254 0.3254
Loa Loa (eye worm) hypothetical protein 0.0018 0.0062 0.0062
Trypanosoma cruzi hexokinase, putative 0.0096 0.3254 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0573 0.0573
Echinococcus multilocularis hexokinase 0.0096 0.3254 0.3212
Echinococcus granulosus lamin 0.0031 0.0586 0.0528
Loa Loa (eye worm) hypothetical protein 0.0066 0.2004 0.2004
Brugia malayi intermediate filament protein 0.0031 0.0586 0.1802
Schistosoma mansoni hypothetical protein 0.0194 0.726 0.7243
Onchocerca volvulus 0.0096 0.3254 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0919 0.0919

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.63 uM Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry ChEMBL. 19540111
Emax (binding) = 98 % Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase activity by spectrophotometry relative to 2-amino-5-(4-methyl-4H-1,2,4-triazol-3-ylthio)-N-(4-methylthiazol-2-yl)benzamide ChEMBL. 19540111

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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