Detailed information for compound 409045

Basic information

Technical information
  • TDR Targets ID: 409045
  • Name: N-(3-methylsulfanylphenyl)-2-[4-(1-oxidopyrid in-1-ium-2-yl)piperidin-1-yl]acetamide
  • MW: 357.47 | Formula: C19H23N3O2S
  • H donors: 1 H acceptors: 2 LogP: 1.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1cccc(c1)NC(=O)CN1CCC(CC1)c1cccc[n+]1[O-]
  • InChi: 1S/C19H23N3O2S/c1-25-17-6-4-5-16(13-17)20-19(23)14-21-11-8-15(9-12-21)18-7-2-3-10-22(18)24/h2-7,10,13,15H,8-9,11-12,14H2,1H3,(H,20,23)
  • InChiKey: QZGWOPNJRPKEEM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-methylsulfanylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)-1-piperidyl]acetamide
  • N-[3-(methylthio)phenyl]-2-[4-(1-oxido-2-pyridin-1-iumyl)-1-piperidinyl]acetamide
  • N-(3-methylsulfanylphenyl)-2-[4-(1-oxidanidylpyridin-1-ium-2-yl)piperidin-1-yl]ethanamide
  • N-[3-(methylthio)phenyl]-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidino]acetamide
  • N-[3-(methylthio)phenyl]-2-[4-(1-oxidopyridin-1-ium-2-yl)-1-piperidyl]acetamide
  • N-(3-methylsulfanylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanamide

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
Loa Loa (eye worm) hypothetical protein 0.2491 1 1
Schistosoma mansoni importin beta-1 0.0028 0.004 0.0347
Brugia malayi RNA, U transporter 1 0.008 0.0251 0.0251
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.001 0.0084
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.001 0.2408
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0018 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0018 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.001 0.0025
Echinococcus multilocularis importin subunit beta 1 0.0028 0.004 0.0347
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Trichomonas vaginalis ran, putative 0.0021 0.001 0.5279
Echinococcus multilocularis snurportin 1 0.0302 0.1147 1
Echinococcus granulosus importin subunit beta 1 0.0028 0.004 0.0347
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.004 0.0102
Entamoeba histolytica Ran family GTPase 0.0021 0.001 0.5279
Echinococcus granulosus snurportin 1 0.0302 0.1147 1
Leishmania major malonyl-coa decarboxylase-like protein 0.0979 0.3884 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0979 0.3884 1
Entamoeba histolytica hypothetical protein 0.0023 0.0018 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.001 0.0084
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.2491 1 1
Plasmodium falciparum importin beta, putative 0.0028 0.004 1
Brugia malayi Importin beta-1 subunit 0.0028 0.004 0.004
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.001 0.2408
Schistosoma mansoni ran 0.0021 0.001 0.0084
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0 0.5
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0302 0.1147 0.1147
Leishmania major GTP-binding protein, putative 0.0021 0.001 0.0025
Schistosoma mansoni ran 0.0021 0.001 0.0084
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.004 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.001 0.001
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.001 0.0025
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0 0.5
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.001 0.0025
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0979 0.3884 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.004 0.0102
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0979 0.3884 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.004 0.004
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.001 1
Schistosoma mansoni hypothetical protein 0.0302 0.1147 1
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.001 0.2408
Leishmania major importin beta-1 subunit, putative 0.0023 0.0018 0.0047
Plasmodium vivax importin-beta 2, putative 0.0028 0.004 1
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.001 0.001
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0018 0.0047
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0018 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 100 nM Agonist activity at human D4.4 receptor in HEK293 cells coexpressing Galphaqo5 by FLIPR ChEMBL. 17149874
EC50 (functional) = 100 nM Agonist activity at human D4.4 receptor in HEK293 cells coexpressing Galphaqo5 by FLIPR ChEMBL. 17149874
Efficacy (functional) = 56 % Agonist activity at human D4.4 receptor in HEK293 cells coexpressing Galphaqo5 by FLIPR with relative to dopamine ChEMBL. 17149874
Efficacy (functional) = 56 % 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.

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