Detailed information for compound 16132

Basic information

Technical information
  • TDR Targets ID: 16132
  • Name: diethyl-methyl-(2-pyridin-2-ylethyl)azanium i odide
  • MW: 320.213 | Formula: C12H21IN2
  • H donors: 0 H acceptors: 1 LogP: 2.8 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[N+](CCc1ccccn1)(CC)C.[I-]
  • InChi: 1S/C12H21N2.HI/c1-4-14(3,5-2)11-9-12-8-6-7-10-13-12;/h6-8,10H,4-5,9,11H2,1-3H3;1H/q+1;/p-1
  • InChiKey: BUTAYBCQUSRQAO-UHFFFAOYSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • diethyl-methyl-[2-(2-pyridyl)ethyl]ammonium iodide
  • (2-(2-pyridyl)ethyl)diethylmethylammonium
  • 6893-34-1
  • 2-Pyridineethanaminium, N,N-diethyl-N-methyl-, iodide
  • Ammonium, diethylmethyl(2-(2-pyridyl)ethyl)-, iodide
  • Diethylmethyl(2-(2-pyridyl)ethyl)ammonium iodide

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Brugia malayi hypothetical protein 0.0173 0.5403 0.5403
Echinococcus granulosus chromobox protein 1 0.0079 0.2194 0.3629
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0264 0.0264
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0031 0.0031
Echinococcus multilocularis lamin dm0 0.0028 0.0471 0.0778
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0164 0.5067 0.4933
Loa Loa (eye worm) hypothetical protein 0.0051 0.124 0.124
Trypanosoma brucei phosphoglycerate kinase 0.0192 0.6046 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0264 0.0264
Onchocerca volvulus 0.0038 0.0808 0.0566
Loa Loa (eye worm) hypothetical protein 0.0027 0.0453 0.0453
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0035 0.0057
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0096 0.2767 0.4576
Trichomonas vaginalis chromobox protein, putative 0.0048 0.1135 0.1135
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0264 0.0264
Brugia malayi Disco-interacting protein 2 homolog 0.0044 0.1001 0.1001
Echinococcus granulosus intermediate filament protein 0.0028 0.0471 0.0778
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0471 0.0471
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0164 0.5067 0.5067
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0022 0.0281 0.0465
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0022 0.0281 0.0465
Echinococcus granulosus lamin 0.0028 0.0471 0.0778
Echinococcus multilocularis chromobox protein 1 0.0079 0.2194 0.3629
Trypanosoma brucei unspecified product 0.0022 0.0264 0.0437
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0164 0.5067 0.838
Leishmania major phosphoglycerate kinase C, glycosomal 0.0192 0.6046 1
Mycobacterium ulcerans glutaminase 0.0309 1 1
Echinococcus granulosus cpg binding protein 0.0038 0.0808 0.1337
Plasmodium vivax phosphoglycerate kinase, putative 0.0192 0.6046 1
Leishmania major modification methylase-like protein 0.0022 0.0281 0.0465
Schistosoma mansoni phosphoglycerate kinase 0.0192 0.6046 0.6046
Echinococcus multilocularis lamin 0.0028 0.0471 0.0778
Trichomonas vaginalis chromobox protein, putative 0.0079 0.2194 0.2194
Loa Loa (eye worm) hypothetical protein 0.0028 0.0471 0.0471
Schistosoma mansoni DNA polymerase eta 0.0051 0.124 0.124
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0048 0.1135 0.1112
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0164 0.5067 0.838
Onchocerca volvulus 0.0044 0.1001 0.0887
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Schistosoma mansoni intermediate filament proteins 0.0028 0.0471 0.0471
Schistosoma mansoni chromobox protein 0.0079 0.2194 0.2194
Brugia malayi bHLH-PAS transcription factor 0.0038 0.0821 0.0821
Brugia malayi CXXC zinc finger family protein 0.0038 0.0808 0.0808
Trypanosoma brucei DNA polymerase eta, putative 0.0051 0.124 0.2051
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.1021 0.1021
Loa Loa (eye worm) glutaminase 0.0309 1 1
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0192 0.6046 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Echinococcus multilocularis phosphoglycerate kinase 1 0.0192 0.6046 1
Echinococcus multilocularis cpg binding protein 0.0038 0.0808 0.1337
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0071 0.1919 0.3173
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0164 0.5067 0.838
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0192 0.6046 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0471 0.0471
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0084 0.2374 0.3926
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0264 0.0437
Brugia malayi Phosphoglycerate kinase 0.0071 0.1919 0.1919
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0192 0.6046 0.6046
Brugia malayi PAS domain containing protein 0.0052 0.1277 0.1277
Chlamydia trachomatis phosphoglycerate kinase 0.0192 0.6046 0.5
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0071 0.1919 0.3173
Trypanosoma cruzi DNA polymerase eta, putative 0.0036 0.073 0.1208
Echinococcus multilocularis transfer RNA-Lys 0.0038 0.0821 0.1359
Schistosoma mansoni lamin 0.0028 0.0471 0.0471
Trypanosoma brucei unspecified product 0.0015 0.0035 0.0057
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0192 0.6046 1
Loa Loa (eye worm) glutaminase 2 0.0309 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Giardia lamblia Phosphoglycerate kinase 0.0192 0.6046 1
Leishmania major phosphoglycerate kinase B, cytosolic 0.0192 0.6046 1
Treponema pallidum phosphoglycerate kinase 0.0192 0.6046 1
Entamoeba histolytica phosphoglycerate kinase, putative 0.0192 0.6046 1
Brugia malayi chromobox protein homolog 3 0.0044 0.1021 0.1021
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Leishmania major DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0192 0.6046 0.5
Schistosoma mansoni aryl hydrocarbon receptor 0.0052 0.1277 0.1277
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Giardia lamblia DINP protein human, muc B family 0.0022 0.0264 0.0437
Mycobacterium ulcerans membrane protein ComEA 0.0036 0.076 0.0509
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0164 0.5067 0.8306
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0164 0.5067 0.838
Echinococcus granulosus chromobox protein 1 0.0079 0.2194 0.3629
Loa Loa (eye worm) hypoxia-induced factor 1 0.016 0.4948 0.4948
Mycobacterium tuberculosis Conserved hypothetical protein 0.0036 0.076 0.0857
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0164 0.5067 0.5067
Echinococcus multilocularis dna polymerase eta 0.0051 0.124 0.2051
Trypanosoma cruzi DNA polymerase eta, putative 0.0051 0.124 0.2051
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.1021 0.1021
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0036 0.073 0.1208
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0584 0.0584
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0264 0.0437
Mycobacterium ulcerans putative regulatory protein 0.0038 0.0821 0.0573
Brugia malayi intermediate filament protein 0.0028 0.0471 0.0471
Schistosoma mansoni phosphoglycerate kinase 0.0192 0.6046 0.6046
Loa Loa (eye worm) hypothetical protein 0.0044 0.1021 0.1021
Loa Loa (eye worm) hypothetical protein 0.0035 0.0698 0.0698
Toxoplasma gondii DNA methyltransferase 2, putative 0.0022 0.0281 0.0465
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0192 0.6046 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Leishmania major DNA polymerase eta, putative 0.0051 0.124 0.2051
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0164 0.5067 0.838
Trichomonas vaginalis chromobox protein, putative 0.0079 0.2194 0.2194
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0264 0.0437
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0264 0.0264
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0264 0.0437
Trypanosoma brucei phosphoglycerate kinase, putative 0.0071 0.1919 0.3173
Echinococcus granulosus phosphoglycerate kinase 1 0.0192 0.6046 1
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0031 0.0031
Echinococcus granulosus disco interacting protein 2 0.0044 0.1001 0.1655
Onchocerca volvulus 0.0038 0.0821 0.0587
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0164 0.5067 0.838
Trypanosoma brucei unspecified product 0.0015 0.0035 0.0057
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0022 0.0281 0.0465
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.1021 0.0922
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Echinococcus multilocularis chromobox protein 1 0.0079 0.2194 0.3629
Schistosoma mansoni single-minded 0.0052 0.1277 0.1277
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0084 0.2374 0.3926
Echinococcus granulosus DNA methyltransferase 2, putative 0.0022 0.0281 0.0465
Echinococcus granulosus dna polymerase kappa 0.0022 0.0264 0.0437
Brugia malayi N-terminal motif family protein 0.0204 0.6442 0.6442
Loa Loa (eye worm) hypothetical protein 0.0173 0.5403 0.5403
Loa Loa (eye worm) cytochrome P450 family protein 0.0024 0.0339 0.0339
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0264 0.0264
Schistosoma mansoni cpg binding protein 0.0038 0.0808 0.0808
Leishmania major protein kinase, putative 0.0018 0.0129 0.0214
Echinococcus granulosus single minded 2 0.0038 0.0821 0.1359
Toxoplasma gondii hypothetical protein 0.0096 0.2767 0.4576
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0088 0.2495 0.339
Brugia malayi Cytochrome P450 family protein 0.0024 0.0339 0.0339
Brugia malayi ImpB/MucB/SamB family protein 0.0051 0.124 0.124
Trichomonas vaginalis chromobox protein, putative 0.0048 0.1135 0.1135
Schistosoma mansoni cpg binding protein 0.0038 0.0808 0.0808
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0084 0.2374 0.3926
Schistosoma mansoni cpg binding protein 0.0038 0.0808 0.0808
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Mycobacterium ulcerans phosphoglycerate kinase 0.0192 0.6046 0.5939
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0022 0.0281 0.0465
Brugia malayi Heterochromatin protein 1 0.0079 0.2194 0.2194
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0264 0.0437
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0584 0.0584
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0071 0.1919 0.3173
Leishmania major DNA polymerase eta, putative 0.0036 0.073 0.1208
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0164 0.5067 0.5067
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0164 0.5067 0.5067
Echinococcus granulosus dna polymerase eta 0.0051 0.124 0.2051
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0192 0.6046 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0038 0.0808 0.0808
Brugia malayi Phosphoglycerate kinase 0.0192 0.6046 0.6046
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0022 0.0281 0.0465
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0204 0.6442 1
Trypanosoma brucei phosphoglycerate kinase 0.0071 0.1919 0.3173
Trichomonas vaginalis glutaminase, putative 0.0309 1 1
Plasmodium falciparum phosphoglycerate kinase 0.0192 0.6046 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0264 0.0264
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0264 0.0437
Loa Loa (eye worm) heterochromatin protein 1 0.0079 0.2194 0.2194
Loa Loa (eye worm) hypothetical protein 0.0044 0.1001 0.1001
Echinococcus granulosus lamin dm0 0.0028 0.0471 0.0778
Echinococcus multilocularis musashi 0.0028 0.0471 0.0778
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0022 0.0281 0.0281
Schistosoma mansoni chromobox protein 0.0079 0.2194 0.2194
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0035 0.0057
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0471 0.0471
Schistosoma mansoni lamin 0.0028 0.0471 0.0471
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0035 0.0057
Trypanosoma brucei phosphoglycerate kinase 0.0192 0.6046 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.0264 0.0437
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0022 0.0281 0.0465
Schistosoma mansoni glutaminase 0.0309 1 1
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0192 0.6046 0.6046
Onchocerca volvulus 0.0035 0.0698 0.038
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Loa Loa (eye worm) hypothetical protein 0.0204 0.6442 0.6442
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0192 0.6046 1
Brugia malayi hypoxia-induced factor 1 0.016 0.4948 0.4948
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0044 0.1001 0.1001
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0264 0.0437
Echinococcus multilocularis disco interacting protein 2 0.0044 0.1001 0.1655
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0264 0.0437
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0164 0.5067 0.838
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0164 0.5067 0.5067
Loa Loa (eye worm) hypothetical protein 0.0192 0.6046 0.6046

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) > 1 mM Effect on Acetylcholinesterase activity in rat erythrocytes ChEMBL. 3965704
I50 (binding) > 1 mM Effect on Acetylcholinesterase activity in rat brain homogenates ChEMBL. 3965704
IC50 (binding) > 1 mM Effect on Acetylcholinesterase activity in rat erythrocytes ChEMBL. 3965704
IC50 (binding) > 1 mM Effect on Acetylcholinesterase activity in rat brain homogenates ChEMBL. 3965704
Rate constant (ADMET) = 0.0472 Compound (1 mM) was evaluated in vitro for the effect on rate of aging(rate constant) of Soman-inhibited rat erythrocyte AChE and first order rate constant was determined ChEMBL. 3965704
Ratio (functional) = 1.6 Ratio of control/treated value of the compound ChEMBL. 3965704

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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