Detailed information for compound 1537369

Basic information

Technical information
  • TDR Targets ID: 1537369
  • Name: 2-(2-chloropyridin-1-ium-1-yl)-1-phenylethano ne
  • MW: 232.686 | Formula: C13H11ClNO+
  • H donors: 0 H acceptors: 1 LogP: 3.46 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)C[n+]1ccccc1Cl
  • InChi: 1S/C13H11ClNO/c14-13-8-4-5-9-15(13)10-12(16)11-6-2-1-3-7-11/h1-9H,10H2/q+1
  • InChiKey: UNPZBSZAZPOVFQ-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(2-chloropyridin-1-ium-1-yl)-1-phenyl-ethanone
  • 2-(2-chloro-1-pyridin-1-iumyl)-1-phenylethanone

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 cruzi NADPH--cytochrome P450 reductase, putative 0.0315 0.3033 0.3033
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0315 0.3033 0.3033
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0823 1 1
Brugia malayi FAD binding domain containing protein 0.0823 1 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0315 0.3033 0.3033
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0823 1 1
Loa Loa (eye worm) hypothetical protein 0.0319 0.3093 0.3093
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0315 0.3033 0.3033
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0315 0.3033 0.3033
Schistosoma mansoni voltage-gated potassium channel 0.0215 0.1665 0.1665
Toxoplasma gondii flavodoxin domain-containing protein 0.0408 0.4316 1
Entamoeba histolytica type A flavoprotein, putative 0.0315 0.3033 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0508 0.5684 0.5684
Plasmodium falciparum nitric oxide synthase, putative 0.0823 1 1
Chlamydia trachomatis sulfite reductase 0.0508 0.5684 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0823 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0823 1 1
Leishmania major hypothetical protein, conserved 0.0315 0.3033 0.3033
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Echinococcus multilocularis methionine synthase reductase 0.0508 0.5684 0.5684
Schistosoma mansoni cytochrome P450 reductase 0.0823 1 1
Onchocerca volvulus 0.0094 0 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0197 0.1417 0.1417
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0319 0.3093 0.3093
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0823 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0094 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0823 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0729 0.8717 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0823 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0197 0.1417 0.1417
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0094 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0319 0.3093 0.3093
Loa Loa (eye worm) FAD binding domain-containing protein 0.0508 0.5684 0.5684
Brugia malayi FAD binding domain containing protein 0.0508 0.5684 0.5684
Loa Loa (eye worm) hypothetical protein 0.0171 0.1061 0.1061
Giardia lamblia Hypothetical protein 0.0729 0.8717 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0823 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0823 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0823 1 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0315 0.3033 0.2047
Plasmodium vivax hypothetical protein, conserved 0.0315 0.3033 0.3033
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0823 1 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0315 0.3033 0.2047
Treponema pallidum flavodoxin 0.0315 0.3033 1
Schistosoma mansoni voltage-gated potassium channel 0.0215 0.1665 0.1665
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0823 1 1
Brugia malayi flavodoxin family protein 0.0315 0.3033 0.3033
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0094 0 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0823 1 1
Mycobacterium tuberculosis Probable monooxygenase 0.0094 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0315 0.3033 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0315 0.3033 0.5
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0315 0.3033 0.2047
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0823 1 1
Trypanosoma cruzi p450 reductase, putative 0.0823 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0415 0.4402 0.4402
Echinococcus granulosus methionine synthase reductase 0.0508 0.5684 0.5684
Loa Loa (eye worm) hypothetical protein 0.0439 0.4737 0.4737
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0197 0.1417 0.1417
Leishmania major p450 reductase, putative 0.0823 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0823 1 1
Schistosoma mansoni amine GPCR 0.0355 0.3586 0.3586
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0319 0.3093 0.3093
Loa Loa (eye worm) flavodoxin family protein 0.0315 0.3033 0.3033
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0197 0.1417 0.1417
Toxoplasma gondii flavodoxin domain-containing protein 0.0408 0.4316 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0315 0.3033 0.2047
Entamoeba histolytica type A flavoprotein, putative 0.0315 0.3033 0.5
Mycobacterium tuberculosis Possible oxygenase 0.0094 0 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0729 0.8717 0.8536
Schistosoma mansoni diflavin oxidoreductase 0.0408 0.4316 0.4316
Plasmodium vivax flavodoxin domain containing protein 0.0729 0.8717 0.8717
Entamoeba histolytica type A flavoprotein, putative 0.0315 0.3033 0.5
Loa Loa (eye worm) hypothetical protein 0.0439 0.4737 0.4737
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0823 1 1
Leishmania major cytochrome P450 reductase, putative 0.0729 0.8717 0.8717
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0315 0.3033 0.3033

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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