Detailed information for compound 368861

Basic information

Technical information
  • TDR Targets ID: 368861
  • Name: N-(2-chloro-4-sulfamoylphenyl)-2-[[4-quinolin -8-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl] sulfanyl]acetamide
  • MW: 542.942 | Formula: C20H14ClF3N6O3S2
  • H donors: 2 H acceptors: 6 LogP: 3.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccc(cc1Cl)S(=O)(=O)N)CSc1nnc(n1c1cccc2c1nccc2)C(F)(F)F
  • InChi: 1S/C20H14ClF3N6O3S2/c21-13-9-12(35(25,32)33)6-7-14(13)27-16(31)10-34-19-29-28-18(20(22,23)24)30(19)15-5-1-3-11-4-2-8-26-17(11)15/h1-9H,10H2,(H,27,31)(H2,25,32,33)
  • InChiKey: WEJKGJSYLSEFOL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-chloro-4-sulfamoyl-phenyl)-2-[[4-(8-quinolyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(8-quinolyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]acetamide
  • N-(2-chloro-4-sulfamoyl-phenyl)-2-[[4-quinolin-8-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide
  • N-(2-chloro-4-sulfamoyl-phenyl)-2-[[4-(8-quinolyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]acetamide
  • AIDS-386125
  • AIDS386125
  • Acetamide, N-[4-(aminosulfonyl)-2-chlorophenyl]-2-[[5-trifluoromethyl-4-(8-quinolinyl)-4H-1,2,4-triazol-3-yl]thio]-

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
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.013 0.013
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0891 0.4607
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.013 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.013 0.013
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0133 0.2566 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0133 0.2566 0.2543
Giardia lamblia Kinase, PLK 0.0096 0.1782 1
Echinococcus granulosus intermediate filament protein 0.0027 0.0301 0.0301
Schistosoma mansoni hypothetical protein 0.0336 0.6914 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.1703 0.1703
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0133 0.2566 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.029 0.029
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0098 0.1816 0.1791
Brugia malayi intermediate filament protein 0.0027 0.0301 0.0271
Onchocerca volvulus 0.0098 0.1816 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0064 0.0064
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.048 1 1
Echinococcus granulosus sterol regulatory element binding protein 0.0055 0.0891 0.0891
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.1055 0.5596
Loa Loa (eye worm) hypothetical protein 0.0153 0.2995 0.2995
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0064 0.0064
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0133 0.2566 1
Schistosoma mansoni survival motor neuron protein 0.0098 0.1816 0.2558
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0096 0.1782 0.6783
Brugia malayi Muscleblind-like protein 0.0153 0.2995 0.2973
Brugia malayi MH1 domain containing protein 0.0016 0.0064 0.0033
Entamoeba histolytica serine/threonine protein kinase, putative 0.0096 0.1782 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.0301 0.0345
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0301 0.0271
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.1703 0.2393
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0133 0.2566 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.1703 0.2393
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.013 0.5
Loa Loa (eye worm) hypothetical protein 0.0133 0.2566 0.2566
Echinococcus multilocularis lamin 0.0027 0.0301 0.0301
Echinococcus granulosus smad 0.0016 0.0064 0.0064
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.1703 0.1703
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.1782 0.6783
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0064 0.0064
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.1782 1
Echinococcus multilocularis musashi 0.0027 0.0301 0.0301
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.1055 0.5596
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0064 0.0064
Echinococcus granulosus lamin 0.0027 0.0301 0.0301
Echinococcus granulosus muscleblind protein 0.0153 0.2995 0.2995
Loa Loa (eye worm) MH2 domain-containing protein 0.0236 0.4776 0.4776
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.1782 0.2508
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.1782 1
Echinococcus granulosus lamin dm0 0.0027 0.0301 0.0301
Brugia malayi MH2 domain containing protein 0.0016 0.0064 0.0033
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.013 0.013
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.1703 0.2393
Echinococcus granulosus survival motor neuron protein 1 0.048 1 1
Echinococcus multilocularis smad 0.0016 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0027 0.0301 0.0301
Echinococcus multilocularis survival motor neuron protein 1 0.048 1 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0064 0.0064
Echinococcus multilocularis geminin 0.0336 0.6914 0.6914
Toxoplasma gondii exonuclease III APE 0.0019 0.013 0.5
Echinococcus multilocularis muscleblind protein 1 0.0153 0.2995 0.2995
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.013 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.1782 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.1055 0.5596
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.1782 1
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.0741 0.3695
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.1703 0.1703
Brugia malayi MH2 domain containing protein 0.0016 0.0064 0.0033
Echinococcus multilocularis Smad4 0.0016 0.0064 0.0064
Schistosoma mansoni ap endonuclease 0.0019 0.013 0.0097
Echinococcus granulosus Smad4 0.0016 0.0064 0.0064
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0096 0.1782 0.1782
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.1703 0.1703
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0055 0.0891 0.0891
Schistosoma mansoni ap endonuclease 0.0019 0.013 0.0097
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0093 0.1703 0.1703
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0301 0.0301
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0133 0.2566 0.2566
Loa Loa (eye worm) hypothetical protein 0.0153 0.2995 0.2995
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0064 0.0064
Echinococcus multilocularis lamin dm0 0.0027 0.0301 0.0301
Schistosoma mansoni lamin 0.0027 0.0301 0.0345
Echinococcus multilocularis sterol regulatory element binding protein 0.0055 0.0891 0.0891
Schistosoma mansoni hypothetical protein 0.0098 0.1816 0.2558
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.013 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.1782 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0096 0.1782 0.1782
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0301 0.0301
Schistosoma mansoni hypothetical protein 0.0336 0.6914 1
Echinococcus multilocularis protein dispatched 1 0.0055 0.0891 0.0891
Brugia malayi CHE-14 protein 0.0055 0.0891 0.0863
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0133 0.2566 0.2566
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.1782 1
Loa Loa (eye worm) transcription factor SMAD2 0.0236 0.4776 0.4776
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0096 0.1782 0.1782
Onchocerca volvulus Serine\/threonine kinase homolog 0.0096 0.1782 0.9775
Echinococcus multilocularis Niemann Pick C1 protein 0.0055 0.0891 0.0891
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0093 0.1703 0.1678
Echinococcus multilocularis protein patched 0.0055 0.0891 0.0891
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.013 0.5
Trypanosoma brucei polo-like protein kinase 0.0096 0.1782 0.6783
Brugia malayi MH1 domain containing protein 0.0016 0.0064 0.0033
Loa Loa (eye worm) hypothetical protein 0.0055 0.0891 0.0891
Echinococcus multilocularis muscleblind protein 0.0153 0.2995 0.2995
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.013 0.01
Brugia malayi serine/threonine-protein kinase plk-2 0.0096 0.1782 0.1757
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.1782 0.6783
Echinococcus granulosus Protein patched homolog 1 0.0055 0.0891 0.0891
Loa Loa (eye worm) Smad1 0.0016 0.0064 0.0064
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0133 0.2566 1
Schistosoma mansoni lamin 0.0027 0.0301 0.0345
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.1782 1
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.0741 0.3695
Brugia malayi Smad1 0.0016 0.0064 0.0033
Schistosoma mansoni patched 1 0.0055 0.0891 0.1208
Brugia malayi MH2 domain containing protein 0.0236 0.4776 0.476
Echinococcus granulosus geminin 0.0336 0.6914 0.6914
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0133 0.2566 0.3652
Schistosoma mansoni kinase 0.0049 0.0768 0.1027
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0062 0.1055 0.5596
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0055 0.0891 0.1208
Echinococcus granulosus Niemann Pick C1 protein 0.0055 0.0891 0.0891

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.002 uM Antiviral activity against wild type HIV1 in HeLa-JC53 cells ChEMBL. 16806925
EC50 (functional) = 0.002 uM Antiviral activity against wild type HIV1 in HeLa-JC53 cells ChEMBL. 16806925
EC50 (functional) = 0.18 uM Antiviral activity against HIV1 Y188L mutant in HeLa-JC53 cells ChEMBL. 16806925
EC50 (functional) = 0.18 uM Antiviral activity against HIV1 Y188L mutant in HeLa-JC53 cells ChEMBL. 16806925

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16806925

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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