Detailed information for compound 1326491

Basic information

Technical information
  • TDR Targets ID: 1326491
  • Name: N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazo l-3-yl)sulfanyl]quinoline-4-carboxamide
  • MW: 391.446 | Formula: C20H17N5O2S
  • H donors: 1 H acceptors: 4 LogP: 3.24 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1NC(=O)c1cc(nc2c1cccc2)Sc1nncn1C
  • InChi: 1S/C20H17N5O2S/c1-25-12-21-24-20(25)28-18-11-14(13-7-3-4-8-15(13)22-18)19(26)23-16-9-5-6-10-17(16)27-2/h3-12H,1-2H3,(H,23,26)
  • InChiKey: WHYJQZUFTFQLGV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)thio]-4-quinolinecarboxamide
  • N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)thio]cinchoninamide
  • T0506-9789
  • ZINC03227894
  • MLS000054356
  • SMR000066070

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Arrow homolog 0.0103 0.0124 0.0124
Brugia malayi Zinc metalloproteinase toh-2 precursor 0.0045 0.0025 0.0025
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0073 0.5
Schistosoma mansoni ceramide glucosyltransferase 0.5916 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0102 0.0122 1
Brugia malayi Calcium binding EGF domain containing protein 0.0042 0.002 0.002
Toxoplasma gondii calcium binding egf domain-containing protein 0.0114 0.0143 1
Echinococcus multilocularis fibrillin 1 0.0114 0.0143 0.0143
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.0023 0.0023
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0355 0.0552 0.0552
Loa Loa (eye worm) hypothetical protein 0.0033 0.0004 0.0004
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0194 0.0194
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0355 0.0552 0.0552
Brugia malayi Nematode astacin protease protein 30 0.0045 0.0025 0.0025
Schistosoma mansoni egf-like domain protein 0.0103 0.0124 0.0124
Schistosoma mansoni intermediate filament proteins 0.0033 0.0004 0.0004
Echinococcus granulosus laminin 0.0114 0.0143 0.0143
Loa Loa (eye worm) hypothetical protein 0.0341 0.0527 0.0527
Echinococcus granulosus lamin dm0 0.0033 0.0004 0.0004
Schistosoma mansoni alpha glucosidase 0.0044 0.0023 0.0023
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0023 1
Brugia malayi astacin protease protein 30 0.0045 0.0025 0.0025
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0023 1
Loa Loa (eye worm) zinc metalloproteinase toh-2 0.0045 0.0025 0.0025
Echinococcus multilocularis laminin 0.0114 0.0143 0.0143
Schistosoma mansoni alpha-glucosidase 0.0169 0.0237 0.0237
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.0023 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.0283 0.0283
Brugia malayi MH2 domain containing protein 0.0144 0.0194 0.0194
Trypanosoma brucei cytochrome P450, putative 0.0102 0.0122 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0114 0.0143 1
Echinococcus multilocularis Tolloid protein 1 0.0355 0.0552 0.0552
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.0283 0.0283
Echinococcus granulosus Tolloid protein 1 0.0355 0.0552 0.0552
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0023 0.0023
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0004 0.0004
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0073 0.0072 0.0072
Brugia malayi hypothetical protein 0.0043 0.0023 0.0023
Loa Loa (eye worm) ceramide glucosyltransferase 0.5916 1 1
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0103 0.0124 0.0124
Echinococcus multilocularis lamin 0.0033 0.0004 0.0004
Schistosoma mansoni lamin 0.0033 0.0004 0.0004
Brugia malayi Cytochrome P450 family protein 0.0102 0.0122 0.0122
Echinococcus granulosus lamin 0.0033 0.0004 0.0004
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.5916 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0073 0.0073
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0194 0.0194
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0023 0.0023
Giardia lamblia Ceramide glucosyltransferase 0.2682 0.4505 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 0.0143 0.0143
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0073 0.4189
Loa Loa (eye worm) hypothetical protein 0.0042 0.002 0.002
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0023 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0004 0.0004
Schistosoma mansoni ceramide glucosyltransferase 0.5916 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0023 0.1887
Trypanosoma cruzi cytochrome P450, putative 0.0102 0.0122 1
Onchocerca volvulus 0.0114 0.0142 0.0142
Onchocerca volvulus 0.0033 0.0004 0.0004
Echinococcus granulosus ceramide glucosyltransferase 0.5916 1 1
Onchocerca volvulus 0.0033 0.0004 0.0004
Loa Loa (eye worm) cytochrome P450 family protein 0.0102 0.0122 0.0122
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.0023 1
Echinococcus multilocularis musashi 0.0033 0.0004 0.0004
Schistosoma mansoni alpha-glucosidase 0.0169 0.0237 0.0237
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0023 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0025 0.0025
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0023 0.0023
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0023 0.1887
Loa Loa (eye worm) hypothetical protein 0.0032 0.0003 0.0003
Loa Loa (eye worm) DPY-31 protein 0.0045 0.0025 0.0025
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.0283 0.0283
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0073 0.0073
Loa Loa (eye worm) cytochrome P450 family protein 0.0102 0.0122 0.0122
Echinococcus multilocularis lamin dm0 0.0033 0.0004 0.0004
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0073 0.0073
Onchocerca volvulus 0.0045 0.0025 0.0025
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0023 1
Brugia malayi Nematode astacin protease protein 30 0.0045 0.0025 0.0025
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0283 0.0283
Brugia malayi intermediate filament protein 0.0033 0.0004 0.0004
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0023 0.0023
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0073 0.5087
Leishmania major cytochrome p450-like protein 0.0102 0.0122 1
Echinococcus granulosus intermediate filament protein 0.0033 0.0004 0.0004
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0004 0.0004
Schistosoma mansoni hypothetical protein 0.0043 0.0023 0.0023
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0023 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0114 0.0143 0.0143
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0023 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0124 0.0124
Loa Loa (eye worm) hypothetical protein 0.0103 0.0124 0.0124
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0103 0.0124 0.0124
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0073 0.0073
Onchocerca volvulus Putative cubilin 0.0042 0.002 0.002
Loa Loa (eye worm) CYP4Cod1 0.0102 0.0122 0.0122
Trypanosoma brucei glucosidase, putative 0.0044 0.0023 0.1887
Loa Loa (eye worm) AStacin protease 0.0222 0.0326 0.0326
Loa Loa (eye worm) hypothetical protein 0.0145 0.0194 0.0194
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0023 1
Brugia malayi Cytochrome P450 family protein 0.0102 0.0122 0.0122
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0023 1
Brugia malayi zinc metalloproteinase toh-2 precursor 0.0045 0.0025 0.0025
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0283 0.0283
Echinococcus multilocularis ceramide glucosyltransferase 0.5916 1 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.0023 0.0023
Trypanosoma cruzi cytochrome P450, putative 0.0102 0.0122 1
Brugia malayi Calcium binding EGF domain containing protein 0.0114 0.0143 0.0143
Brugia malayi Fibulin-1 precursor 0.0114 0.0143 0.0143
Schistosoma mansoni lamin 0.0033 0.0004 0.0004

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4467 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 2.2387 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) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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