Detailed information for compound 1063239

Basic information

Technical information
  • TDR Targets ID: 1063239
  • Name: 5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrol idin-2-yl)-2-pyridin-2-yl-1H-benzimidazole
  • MW: 452.501 | Formula: C23H21FN4O3S
  • H donors: 1 H acceptors: 4 LogP: 3.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)Oc1cc2nc([nH]c2cc1C1CCCN1S(=O)(=O)C)c1ccccn1
  • InChi: 1S/C23H21FN4O3S/c1-32(29,30)28-12-4-6-21(28)17-13-19-20(27-23(26-19)18-5-2-3-11-25-18)14-22(17)31-16-9-7-15(24)8-10-16/h2-3,5,7-11,13-14,21H,4,6,12H2,1H3,(H,26,27)
  • InChiKey: NJFKMVKAUCLNDA-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-(2-pyridyl)-1H-benzimidazole
  • 5-(4-fluorophenoxy)-6-(1-methylsulfonyl-2-pyrrolidinyl)-2-(2-pyridyl)-1H-benzimidazole
  • 5-(4-fluorophenoxy)-6-(1-mesylpyrrolidin-2-yl)-2-(2-pyridyl)-1H-benzimidazole

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
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 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
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 berghei 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
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 cruzi 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
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) hypothetical protein 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 vivax 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
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 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
Theileria parva 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
Babesia bovis 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
Theileria parva 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
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 gambiense 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
Brugia malayi hexokinase 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
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
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
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
Brugia malayi Hexokinase family protein 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
Onchocerca volvulus 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
Plasmodium knowlesi 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
Echinococcus multilocularis 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
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma mansoni hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis 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 type II Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium falciparum 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 parvum 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
Leishmania donovani 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
Toxoplasma gondii 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
Trypanosoma cruzi hypothetical protein, conserved 0.0209 0.3156 1
Plasmodium falciparum hexokinase 0.0096 0.1171 0.5
Schistosoma mansoni hexokinase 0.0096 0.1171 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Echinococcus granulosus hexokinase 0.0096 0.1171 0.0983
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Brugia malayi Hexokinase family protein 0.006 0.0539 0.4604
Loa Loa (eye worm) hexokinase type II 0.0096 0.1171 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Echinococcus granulosus hexokinase 0.0096 0.1171 0.0983
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0042 0.0208 0.178
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Toxoplasma gondii hexokinase 0.0096 0.1171 1
Loa Loa (eye worm) hexokinase 0.006 0.0539 0.4604
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Echinococcus multilocularis hexokinase 0.0096 0.1171 0.0983
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Echinococcus multilocularis hexokinase 0.0096 0.1171 0.0983
Plasmodium vivax hexokinase, putative 0.0096 0.1171 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0632 0.5396
Trypanosoma brucei hexokinase 0.0096 0.1171 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0014 0.0123
Brugia malayi Hexokinase family protein 0.0096 0.1171 1
Brugia malayi hexokinase 0.0096 0.1171 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Entamoeba histolytica hexokinase 2 0.0096 0.1171 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Leishmania major hexokinase, putative 0.0096 0.1171 0.3117
Echinococcus multilocularis hexokinase 0.0096 0.1171 0.0983
Loa Loa (eye worm) hexokinase 0.0096 0.1171 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Treponema pallidum hexokinase (hxk) 0.0096 0.1171 0.5
Echinococcus granulosus hexokinase type 2 0.0096 0.1171 0.0983
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Onchocerca volvulus 0.0096 0.1171 1
Brugia malayi hexokinase type II 0.0031 0.0014 0.0123
Echinococcus granulosus hexokinase 0.0096 0.1171 0.0983
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Trypanosoma brucei hexokinase 0.0096 0.1171 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Trypanosoma cruzi hexokinase, putative 0.0096 0.1171 0.3266
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0042 0.0208 0.178
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0042 0.0208 0.178
Onchocerca volvulus 0.0096 0.1171 1
Onchocerca volvulus 0.0096 0.1171 1
Loa Loa (eye worm) hexokinase 0.0096 0.1171 1
Leishmania major hexokinase, putative 0.0096 0.1171 0.3117
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Entamoeba histolytica hexokinase 1 0.0096 0.1171 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Trypanosoma cruzi hexokinase, putative 0.0096 0.1171 0.3266
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Echinococcus multilocularis hexokinase type 2 0.0096 0.1171 0.0983
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0042 0.0208 0.178
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Leishmania major hypothetical protein, conserved 0.0217 0.3297 1
Trypanosoma brucei hexokinase, putative 0.0096 0.1171 1
Giardia lamblia GTOR 0.0042 0.0208 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0014 0.0123
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.0208 0.5
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0597 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 19.1 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) = 132 % 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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