Detailed information for compound 409048

Basic information

Technical information
  • TDR Targets ID: 409048
  • Name: 2-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1- yl]methyl]-1H-benzimidazole
  • MW: 308.378 | Formula: C18H20N4O
  • H donors: 1 H acceptors: 2 LogP: 1.57 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][n+]1ccccc1C1CCN(CC1)Cc1nc2c([nH]1)cccc2
  • InChi: 1S/C18H20N4O/c23-22-10-4-3-7-17(22)14-8-11-21(12-9-14)13-18-19-15-5-1-2-6-16(15)20-18/h1-7,10,14H,8-9,11-13H2,(H,19,20)
  • InChiKey: ZVQFIPZZZFFFAW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-(1-oxidopyridin-1-ium-2-yl)-1-piperidyl]methyl]-1H-benzimidazole
  • 2-[[4-(1-oxido-2-pyridin-1-iumyl)-1-piperidinyl]methyl]-1H-benzimidazole
  • 2-[[4-(1-oxidanidylpyridin-1-ium-2-yl)piperidin-1-yl]methyl]-1H-benzimidazole
  • 2-[[4-(1-oxidopyridin-1-ium-2-yl)piperidino]methyl]-1H-benzimidazole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tyrosine protein kinase Blk 0.0045 0.0157 0.0157
Brugia malayi Histone deacetylase 1 0.0143 0.0811 0.0811
Echinococcus granulosus histone deacetylase 6 0.0041 0.0127 0.0127
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0487 0.3117 0.3117
Entamoeba histolytica protein kinase , putative 0.0276 0.1703 1
Echinococcus multilocularis histone deacetylase 7 0.0041 0.0127 0.0127
Loa Loa (eye worm) AUR protein kinase 0.0276 0.1703 0.1703
Schistosoma mansoni histone deacetylase 4 5 0.0041 0.0127 0.0127
Brugia malayi Immunoglobulin I-set domain containing protein 0.0023 0.0005 0.0005
Schistosoma mansoni tyrosine kinase 0.0816 0.5319 0.5319
Echinococcus multilocularis epidermal growth factor receptor 0.1514 1 1
Echinococcus granulosus twitchin 0.0049 0.0184 0.0184
Loa Loa (eye worm) histone deacetylase 0.0041 0.0127 0.0127
Echinococcus granulosus epidermal growth factor receptor 0.0816 0.5319 0.5319
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0037 0.0105 0.0105
Schistosoma mansoni vesicular amine transporter 0.0037 0.0105 0.0105
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0276 0.1703 1
Schistosoma mansoni tyrosine kinase 0.0803 0.5232 0.5232
Schistosoma mansoni tyrosine kinase 0.0035 0.0087 0.0087
Schistosoma mansoni tyrosine kinase 0.0049 0.0181 0.0181
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0049 0.0181 0.0181
Leishmania major histone deacetylase, putative 0.0143 0.0811 0.4339
Loa Loa (eye worm) histone deacetylase 11 0.0041 0.0127 0.0127
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0049 0.0181 0.0181
Loa Loa (eye worm) histone deacetylase 3 0.0143 0.0811 0.0811
Mycobacterium leprae Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0548 0.3529 0.5
Trichomonas vaginalis AGC family protein kinase 0.0276 0.1703 1
Schistosoma mansoni histone deacetylase hda2 0.0041 0.0127 0.0127
Brugia malayi histone deacetylase 1 (HD1) 0.0143 0.0811 0.0811
Trypanosoma cruzi histone deacetylase 1, putative 0.0143 0.0811 0.4339
Trypanosoma cruzi aurora B kinase, putative 0.0276 0.1703 1
Leishmania major protein kinase, putative 0.0276 0.1703 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0105 0.0105
Echinococcus multilocularis 0.0467 0.2986 0.2986
Echinococcus granulosus histone deacetylase 8 0.0041 0.0127 0.0127
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0049 0.0181 0.0181
Toxoplasma gondii aurora kinase 0.0276 0.1703 1
Echinococcus multilocularis epidermal growth factor receptor 0.0816 0.5319 0.5319
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0049 0.0181 0.0181
Schistosoma mansoni histone deacetylase 0.0143 0.0811 0.0811
Echinococcus granulosus Immunoglobulin 0.0037 0.0105 0.0105
Loa Loa (eye worm) TK/ROR protein kinase 0.0023 0.0005 0.0005
Echinococcus granulosus tyrosine protein kinase Src42A 0.0032 0.007 0.007
Echinococcus multilocularis aurora kinase A 0.0276 0.1703 0.1703
Echinococcus granulosus tyrosine kinase 0.0045 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0037 0.0105 0.0105
Echinococcus multilocularis Immunoglobulin 0.0037 0.0105 0.0105
Schistosoma mansoni cell adhesion molecule 0.005 0.0186 0.0186
Schistosoma mansoni tyrosine kinase 0.0803 0.5232 0.5232
Treponema pallidum licC protein (licC) 0.0101 0.0528 0.5
Schistosoma mansoni tyrosine kinase 0.0487 0.3117 0.3117
Plasmodium vivax histone deacetylase 1, putative 0.0143 0.0811 0.4339
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0049 0.0181 0.0181
Loa Loa (eye worm) TK protein kinase 0.0023 0.0005 0.0005
Echinococcus multilocularis tyrosine protein kinase transmembrane receptor 0.0023 0.0005 0.0005
Schistosoma mansoni histone deacetylase hda2 0.0041 0.0127 0.0127
Echinococcus granulosus tyrosine protein kinase Src42A 0.0049 0.0181 0.0181
Echinococcus multilocularis histone deacetylase 8 0.0041 0.0127 0.0127
Brugia malayi Immunoglobulin I-set domain containing protein 0.0617 0.3985 0.3985
Echinococcus multilocularis neuroglian 0.0047 0.0169 0.0169
Schistosoma mansoni histone deacetylase 0.0143 0.0811 0.0811
Toxoplasma gondii histone deacetylase HDAC2 0.0143 0.0811 0.4339
Echinococcus multilocularis histone deacetylase 6 0.0041 0.0127 0.0127
Schistosoma mansoni tyrosine kinase 0.0803 0.5232 0.5232
Echinococcus granulosus tyrosine protein kinase Lyn 0.0051 0.0196 0.0196
Brugia malayi histone deacetylase 11 0.0041 0.0127 0.0127
Loa Loa (eye worm) TK/INSR protein kinase 0.0487 0.3117 0.3117
Schistosoma mansoni nephrin 0.0047 0.0169 0.0169
Trichomonas vaginalis AGC family protein kinase 0.0276 0.1703 1
Echinococcus granulosus defective proboscis extension response 0.0037 0.0105 0.0105
Echinococcus granulosus tyrosine protein kinase Fyn 0.0049 0.0181 0.0181
Trypanosoma brucei aurora B kinase 0.0276 0.1703 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0037 0.0105 0.0105
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0487 0.3117 0.3117
Onchocerca volvulus 0.0554 0.3566 0.9594
Echinococcus multilocularis histone deacetylase 1 0.0143 0.0811 0.0811
Echinococcus multilocularis histone deacetylase 6 0.0041 0.0127 0.0127
Echinococcus granulosus histone deacetylase 0.0041 0.0127 0.0127
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0276 0.1703 1
Schistosoma mansoni serine/threonine protein kinase 0.0276 0.1703 0.1703
Schistosoma mansoni histone deacetylase 1 2 3 0.0041 0.0127 0.0127
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0816 0.5319 0.5319
Echinococcus granulosus tyrosine protein kinase HCK 0.0041 0.0132 0.0132
Echinococcus granulosus roundabout 2 0.0059 0.025 0.025
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0101 0.0528 0.2544
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0276 0.1703 0.1703
Echinococcus multilocularis histone deacetylase 3 0.0143 0.0811 0.0811
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0032 0.007 0.007
Loa Loa (eye worm) SRC-1 0.0049 0.0181 0.0181
Loa Loa (eye worm) hypothetical protein 0.0143 0.0811 0.0811
Echinococcus granulosus tyrosine protein kinase Fyn 0.0049 0.0181 0.0181
Onchocerca volvulus Tyrosine kinase homolog 0.0577 0.3717 1
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0024 0.0015 0.0015
Echinococcus granulosus tyrosine protein kinase Blk 0.0045 0.0157 0.0157
Leishmania major histone deacetylase, putative 0.0143 0.0811 0.4339
Echinococcus multilocularis roundabout 2 0.0059 0.025 0.025
Loa Loa (eye worm) TK/EGFR protein kinase 0.1514 1 1
Echinococcus granulosus histone deacetylase 6 0.0041 0.0127 0.0127
Schistosoma mansoni tyrosine kinase 0.0487 0.3117 0.3117
Schistosoma mansoni tyrosine kinase 0.1514 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0041 0.0127 0.0127
Echinococcus granulosus epidermal growth factor receptor 0.1514 1 1
Loa Loa (eye worm) TK protein kinase 0.0041 0.0132 0.0132
Schistosoma mansoni tyrosine kinase 0.0816 0.5319 0.5319
Loa Loa (eye worm) AUR protein kinase 0.0276 0.1703 0.1703
Loa Loa (eye worm) histone deacetylase 7A 0.0041 0.0127 0.0127
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0049 0.0181 0.0181
Echinococcus granulosus insulin receptor 0.0487 0.3117 0.3117
Echinococcus multilocularis tyrosine protein kinase HCK 0.0041 0.0132 0.0132
Entamoeba histolytica protein kinase domain containing protein 0.0276 0.1703 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0045 0.0157 0.0157
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0548 0.3529 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0049 0.0181 0.0181
Loa Loa (eye worm) hypothetical protein 0.0037 0.0105 0.0105
Echinococcus granulosus histone deacetylase 6 0.0041 0.0127 0.0127
Brugia malayi SRC-1 0.0049 0.0181 0.0181
Brugia malayi serine/threonine protein kinase 6 0.0276 0.1703 0.1703
Echinococcus granulosus histone deacetylase 3 0.0143 0.0811 0.0811
Onchocerca volvulus Histone deacetylase 10 homolog 0.0041 0.0127 0.0343
Loa Loa (eye worm) hypothetical protein 0.0041 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0059 0.025 0.025
Echinococcus granulosus histone deacetylase 7 0.0041 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0037 0.0105 0.0105
Echinococcus multilocularis tyrosine protein kinase Srms 0.0045 0.0157 0.0157
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.0548 0.3529 1
Trypanosoma brucei histone deacetylase 1 0.0143 0.0811 0.4339
Schistosoma mansoni protein kinase 0.0276 0.1703 0.1703
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0049 0.0181 0.0181
Loa Loa (eye worm) hypothetical protein 0.0059 0.025 0.025
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0037 0.0105 0.0105
Brugia malayi Protein kinase domain containing protein 0.0487 0.3117 0.3117
Loa Loa (eye worm) hypothetical protein 0.0037 0.0105 0.0105
Entamoeba histolytica protein kinase, putative 0.0276 0.1703 1
Brugia malayi Fibronectin type III domain containing protein 0.0037 0.0105 0.0105
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0276 0.1703 1
Brugia malayi Histone deacetylase family protein 0.0041 0.0127 0.0127
Echinococcus granulosus histone deacetylase 1 0.0143 0.0811 0.0811
Echinococcus multilocularis insulin receptor 0.0487 0.3117 0.3117
Giardia lamblia Aurora kinase 0.0276 0.1703 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0049 0.0181 0.0181
Brugia malayi histone deacetylase 3 (HD3) 0.0143 0.0811 0.0811
Brugia malayi protein-tyrosine kinase 0.0045 0.0157 0.0157
Loa Loa (eye worm) TK protein kinase 0.0045 0.0157 0.0157
Entamoeba histolytica histone deacetylase, putative 0.0143 0.0811 0.4322
Echinococcus multilocularis histone deacetylase 0.0041 0.0127 0.0127
Schistosoma mansoni tyrosine kinase 0.0049 0.0181 0.0181
Plasmodium falciparum histone deacetylase 1 0.0143 0.0811 0.4339
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0037 0.0105 0.0105
Trypanosoma cruzi histone deacetylase 1, putative 0.0143 0.0811 0.4339
Loa Loa (eye worm) AUR protein kinase 0.0276 0.1703 0.1703
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0049 0.0181 0.0181
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0049 0.0181 0.0181
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0276 0.1703 1
Brugia malayi serine/threonine-protein kinase 6 0.0276 0.1703 0.1703
Entamoeba histolytica protein kinase, putative 0.0276 0.1703 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.005 0.0186 0.0186
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0157 0.0157
Brugia malayi serine/threonine kinase 12 0.0276 0.1703 0.1703
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0548 0.3529 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0105 0.0105
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0049 0.0181 0.0181
Echinococcus multilocularis Immunoglobulin 0.0037 0.0105 0.0105
Brugia malayi hypothetical protein 0.0037 0.0105 0.0105
Trichomonas vaginalis AGC family protein kinase 0.0276 0.1703 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0276 0.1703 0.1703
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0617 0.3985 0.3985
Loa Loa (eye worm) hypothetical protein 0.005 0.0186 0.0186
Echinococcus granulosus aurora kinase A 0.0276 0.1703 0.1703
Loa Loa (eye worm) histone deacetylase 1 0.0143 0.0811 0.0811
Echinococcus granulosus tyrosine protein kinase Src64B 0.0049 0.0181 0.0181
Toxoplasma gondii histone deacetylase HDAC3 0.0143 0.0811 0.4339
Echinococcus granulosus tyrosine protein kinase transmembrane receptor 0.0023 0.0005 0.0005
Trichomonas vaginalis AGC family protein kinase 0.0276 0.1703 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0276 0.1703 1
Echinococcus granulosus neuroglian 0.0047 0.0169 0.0169
Echinococcus multilocularis histone deacetylase 6 0.0041 0.0127 0.0127
Brugia malayi Histone deacetylase family protein 0.0041 0.0127 0.0127

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Activity at human D4.4 receptor in HEK293 cells coexpressing Galphaqo5 by FLIPR ChEMBL. 17149874
EC50 (functional) = 54 nM Agonist activity at human D4.4 receptor in HEK293 cells coexpressing Galphaqo5 by FLIPR ChEMBL. 17149874
EC50 (functional) = 54 nM Agonist activity at human D4.4 receptor in HEK293 cells coexpressing Galphaqo5 by FLIPR ChEMBL. 17149874
Efficacy (functional) = 54 % Agonist activity at human D4.4 receptor in HEK293 cells coexpressing Galphaqo5 by FLIPR with relative to dopamine ChEMBL. 17149874
Efficacy (functional) = 54 % Agonist activity at human D4.4 receptor in HEK293 cells coexpressing Galphaqo5 by FLIPR with relative to dopamine ChEMBL. 17149874

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.