Detailed information for compound 1242124

Basic information

Technical information
  • TDR Targets ID: 1242124
  • Name: 3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(3-meth ylpiperidin-1-yl)quinoline
  • MW: 424.556 | Formula: C24H28N2O3S
  • H donors: 0 H acceptors: 3 LogP: 5.16 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(cc1)S(=O)(=O)c1cnc2c(c1N1CCCC(C1)C)cc(cc2)OC
  • InChi: 1S/C24H28N2O3S/c1-4-18-7-10-20(11-8-18)30(27,28)23-15-25-22-12-9-19(29-3)14-21(22)24(23)26-13-5-6-17(2)16-26/h7-12,14-15,17H,4-6,13,16H2,1-3H3
  • InChiKey: KDAITILUCFXJPP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(3-methyl-1-piperidyl)quinoline
  • 3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(3-methyl-1-piperidinyl)quinoline
  • C769-0393
  • NCGC00112871-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.181 0.181
Treponema pallidum flavodoxin 0.0241 0.3033 1
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0241 0.3033 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0241 0.3033 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.6028 0.6028
Trypanosoma cruzi cytochrome P450 reductase, putative 0.063 1 1
Loa Loa (eye worm) hypothetical protein 0.063 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.5252 0.5252
Schistosoma mansoni diflavin oxidoreductase 0.0312 0.4316 0.4316
Echinococcus multilocularis methionine synthase reductase 0.0389 0.5684 0.5684
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.063 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0558 0.8717 1
Giardia lamblia Hypothetical protein 0.0558 0.8717 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0241 0.3033 0.3033
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.5252 0.5252
Mycobacterium ulcerans hypothetical protein 0.0192 0.2159 0.2159
Loa Loa (eye worm) FAD binding domain-containing protein 0.063 1 1
Trypanosoma cruzi p450 reductase, putative 0.063 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0312 0.4316 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.063 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.063 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.063 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.063 1 1
Leishmania major p450 reductase, putative 0.063 1 1
Plasmodium vivax hypothetical protein, conserved 0.0241 0.3033 0.3033
Leishmania major hypothetical protein, conserved 0.0241 0.3033 0.3033
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0241 0.3033 0.3033
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0241 0.3033 0.3033
Schistosoma mansoni cytochrome P450 reductase 0.063 1 1
Brugia malayi flavodoxin family protein 0.0241 0.3033 0.3033
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0558 0.8717 0.8159
Plasmodium vivax flavodoxin domain containing protein 0.0558 0.8717 0.8717
Echinococcus granulosus tumor protein p63 0.0408 0.6028 0.6028
Brugia malayi FAD binding domain containing protein 0.063 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.063 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.063 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.063 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0389 0.5684 0.5684
Entamoeba histolytica type A flavoprotein, putative 0.0241 0.3033 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.063 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.181 0.181
Echinococcus granulosus methionine synthase reductase 0.0389 0.5684 0.5684
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.5252 0.5252
Plasmodium falciparum nitric oxide synthase, putative 0.063 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.063 1 1
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.5252 0.5252
Entamoeba histolytica type A flavoprotein, putative 0.0241 0.3033 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.063 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0241 0.3033 0.3033
Schistosoma mansoni NADPH flavin oxidoreductase 0.0317 0.4402 0.4402
Entamoeba histolytica type A flavoprotein, putative 0.0241 0.3033 0.5
Brugia malayi FAD binding domain containing protein 0.0389 0.5684 0.5684
Chlamydia trachomatis sulfite reductase 0.0389 0.5684 1
Trichomonas vaginalis sulfite reductase, putative 0.063 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.063 1 1
Loa Loa (eye worm) flavodoxin family protein 0.0241 0.3033 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0241 0.3033 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0312 0.4316 1
Leishmania major cytochrome P450 reductase, putative 0.0558 0.8717 0.8717
Onchocerca volvulus 0.0072 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.2159 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.181 0.181
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0389 0.5684 0.5684
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.063 1 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0241 0.3033 0.3033

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3981 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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.
 
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

No literature references available for this target.

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