Detailed information for compound 1055141

Basic information

Technical information
  • TDR Targets ID: 1055141
  • Name: 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-y l-1H-benzimidazol-5-yl]oxy]benzamide
  • MW: 441.482 | Formula: C25H23N5O3
  • H donors: 2 H acceptors: 4 LogP: 2.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N1CCCC1c1cc2[nH]c(nc2cc1Oc1ccc(cc1)C(=O)N)c1ccccn1
  • InChi: 1S/C25H23N5O3/c1-15(31)30-12-4-6-22(30)18-13-20-21(29-25(28-20)19-5-2-3-11-27-19)14-23(18)33-17-9-7-16(8-10-17)24(26)32/h2-3,5,7-11,13-14,22H,4,6,12H2,1H3,(H2,26,32)(H,28,29)
  • InChiKey: UWOBFBNASCZBDV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[6-(1-acetylpyrrolidin-2-yl)-2-(2-pyridyl)-1H-benzimidazol-5-yl]oxy]benzamide
  • 4-[[6-(1-acetyl-2-pyrrolidinyl)-2-(2-pyridyl)-1H-benzimidazol-5-yl]oxy]benzamide
  • 4-[[6-(1-ethanoylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzamide

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
Entamoeba histolytica hexokinase 1 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
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 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
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
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
Plasmodium yoelii 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 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
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 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 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
Leishmania major 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
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
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
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
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
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
Leishmania donovani 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
Entamoeba histolytica hexokinase 2 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
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 multilocularis hexokinase 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
Plasmodium berghei 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
Echinococcus granulosus hexokinase type 2 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
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
Trypanosoma brucei gambiense 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
Echinococcus multilocularis hexokinase type 2 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
Brugia malayi Hexokinase family protein 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
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
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.6377 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0789 0.0368
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0902 0.0797
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.6377 0.6212
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0437 0.0326
Onchocerca volvulus 0.006 0.5405 0.5011
Brugia malayi Hexokinase family protein 0.006 0.5405 0.5195
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0789 0.0368
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0789 0.1237
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0789 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0902 0.0797
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0789 0.0368
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0437 0.0685
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0789 0.1237
Loa Loa (eye worm) hypothetical protein 0.0046 0.3511 0.3511
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0437 0.0685
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0064 0.5896 0.5849
Brugia malayi Bromodomain containing protein 0.0084 0.8425 0.8353
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0437 0.0326
Echinococcus granulosus hexokinase 0.0096 1 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0789 0.0368
Brugia malayi Bromodomain containing protein 0.0043 0.3162 0.2849
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0067 0.6231 0.6187
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0789 0.0368
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.2822 0.2739
Loa Loa (eye worm) hypothetical protein 0.0066 0.6079 0.6079
Brugia malayi PHD-finger family protein 0.0028 0.1241 0.0842
Mycobacterium ulcerans hypothetical protein 0.0024 0.0789 0.1237
Loa Loa (eye worm) hypothetical protein 0.0024 0.0789 0.0789
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0789 0.1237
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0064 0.5896 0.9246
Entamoeba histolytica hexokinase 2 0.0096 1 1
Entamoeba histolytica hexokinase 1 0.0096 1 1
Plasmodium vivax hexokinase, putative 0.0096 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0437 0.0326
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0789 0.0368
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0437 0.5
Trypanosoma brucei hexokinase 0.0096 1 1
Echinococcus granulosus hexokinase type 2 0.0096 1 1
Brugia malayi Hexokinase family protein 0.003 0.1484 0.1096
Schistosoma mansoni hypothetical protein 0.0035 0.2153 0.2062
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.4229 0.3965
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.6377 0.6335
Echinococcus multilocularis hexokinase type 2 0.0096 1 1
Onchocerca volvulus 0.0096 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0437 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0064 0.5896 0.9246
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0064 0.5896 0.5849
Leishmania major hexokinase, putative 0.0096 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0789 0.0789
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.2822 0.2739
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0064 0.5896 0.5709
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0902 0.0797
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0789 0.5
Onchocerca volvulus 0.0096 1 1
Echinococcus granulosus hexokinase 0.0096 1 1
Echinococcus multilocularis hexokinase 0.0096 1 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.006 0.5342 0.5342
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0064 0.5896 0.9246
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0789 0.1237
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.4229 0.4229
Trypanosoma cruzi hexokinase, putative 0.0096 1 1
Schistosoma mansoni zinc finger protein 0.0022 0.0476 0.0366
Loa Loa (eye worm) hypothetical protein 0.0022 0.0437 0.0437
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0064 0.5896 0.5849
Echinococcus granulosus dna polymerase kappa 0.0022 0.0437 0.0326
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.6377 0.6335
Echinococcus multilocularis hexokinase 0.0096 1 1
Echinococcus multilocularis dna polymerase eta 0.0022 0.0437 0.0326
Plasmodium falciparum hexokinase 0.0096 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0437 0.0685
Echinococcus multilocularis hexokinase 0.0096 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.6377 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.7812 0.7812
Schistosoma mansoni DNA polymerase eta 0.0022 0.0437 0.0326
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0437 0.0437
Echinococcus granulosus dna polymerase eta 0.0022 0.0437 0.0326
Echinococcus multilocularis zinc finger protein 0.0022 0.0476 0.0366
Loa Loa (eye worm) hypothetical protein 0.0031 0.1589 0.1589
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.4229 0.3965
Loa Loa (eye worm) hypothetical protein 0.0043 0.3172 0.3172
Loa Loa (eye worm) hexokinase 0.0096 1 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0789 0.0368
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0789 0.1237
Loa Loa (eye worm) hypothetical protein 0.0031 0.1589 0.1589
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.6377 0.6335
Echinococcus granulosus zinc finger protein 0.0022 0.0476 0.0366
Loa Loa (eye worm) hexokinase 0.0096 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.6377 1
Trypanosoma brucei hexokinase, putative 0.0096 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.2153 0.1795
Loa Loa (eye worm) hypothetical protein 0.0035 0.2153 0.2153
Onchocerca volvulus Hexokinase homolog 0.006 0.5405 0.5011
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0789 0.0368
Schistosoma mansoni hypothetical protein 0.0023 0.0628 0.0519
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0789 0.1237
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0437 0.0326
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0067 0.6231 0.6187
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0437 0.0326
Schistosoma mansoni hexokinase 0.0096 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.6377 0.6335
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.6377 1
Onchocerca volvulus 0.0096 1 1
Treponema pallidum hexokinase (hxk) 0.0096 1 0.5
Giardia lamblia DINP protein human, muc B family 0.0022 0.0437 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0115 0.0115
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0 0.5
Toxoplasma gondii hexokinase 0.0096 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0789 0.1237
Loa Loa (eye worm) hypothetical protein 0.0048 0.3785 0.3785
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0789 0.1237
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0202 0.0202
Loa Loa (eye worm) hypothetical protein 0.0051 0.4229 0.4229
Loa Loa (eye worm) hypothetical protein 0.0024 0.0789 0.0789
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0437 0.0685
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0789 0.0368
Schistosoma mansoni bromodomain containing protein 0.0071 0.6744 0.6707
Echinococcus granulosus hexokinase 0.0096 1 1
Loa Loa (eye worm) hexokinase type II 0.0096 1 1
Loa Loa (eye worm) hexokinase 0.003 0.1484 0.1484
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0628 0.0628
Leishmania major hexokinase, putative 0.0096 1 1
Trypanosoma brucei hexokinase 0.0096 1 1
Loa Loa (eye worm) hexokinase 0.006 0.5405 0.5405
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0064 0.5896 0.5709
Brugia malayi Hexokinase family protein 0.0096 1 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0789 0.1237
Brugia malayi hexokinase type II 0.0031 0.1589 0.1205
Trypanosoma cruzi hexokinase, putative 0.0096 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1.6 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) = 100 % 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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