Detailed information for compound 622121

Basic information

Technical information
  • TDR Targets ID: 622121
  • Name: [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3, 4-dihydro-1H-isoquinolin-2-yl]-(2-fluoropheny l)methanone
  • MW: 439.451 | Formula: C25H23F2NO4
  • H donors: 0 H acceptors: 1 LogP: 4.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OC)CCN(C2COc1ccc(cc1)F)C(=O)c1ccccc1F
  • InChi: 1S/C25H23F2NO4/c1-30-23-13-16-11-12-28(25(29)19-5-3-4-6-21(19)27)22(20(16)14-24(23)31-2)15-32-18-9-7-17(26)8-10-18/h3-10,13-14,22H,11-12,15H2,1-2H3
  • InChiKey: XALPKIIWDULWBJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00139066-01
  • Oprea1_092217
  • EU-0095203
  • K407-0387

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, point mutation,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.3 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 454 aa 25.3 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 539 aa 22.3 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 529 aa 31.8 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Leishmania infantum acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 462 aa 25.8 %
Leishmania braziliensis 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 450 aa 25.6 %
Trypanosoma brucei dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.4 %
Neospora caninum glutathione reductase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 32.7 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 519 aa 23.7 %
Plasmodium berghei dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 26.9 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.5 %
Onchocerca volvulus Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 57.3 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.9 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 540 aa 23.3 %
Plasmodium falciparum glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 500 aa 32.2 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.3 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.2 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.5 %
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 460 aa 25.4 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Plasmodium falciparum thioredoxin reductase Thioredoxin reductase 1, cytoplasmic   499 aa 511 aa 45.2 %
Neospora caninum hypothetical protein Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.0 %
Leishmania donovani dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin reductase 1, cytoplasmic   499 aa 506 aa 23.7 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.6 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 518 aa 24.9 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin reductase 1, cytoplasmic   499 aa 464 aa 24.8 %
Leishmania braziliensis acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 22.8 %
Leishmania donovani acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.5 %
Leishmania mexicana 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 452 aa 25.7 %
Leishmania major acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Leishmania braziliensis dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 488 aa 21.9 %
Leishmania infantum dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Leishmania mexicana acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0356 0.0621 0.0617
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.0315 0.4601
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0069 0.0054 0.005
Echinococcus multilocularis serine protein kinase ATM 0.0201 0.0315 0.0311
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0054 0.0869
Plasmodium vivax hexose transporter 0.0102 0.0119 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0069 0.0054 0.0869
Leishmania major hypothetical protein, unknown function 0.0069 0.0054 0.0064
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0069 0.0054 0.005
Entamoeba histolytica protein kinase rad3, putative 0.0201 0.0315 0.4601
Entamoeba histolytica hypothetical protein 0.0201 0.0315 0.4601
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0356 0.0621 0.1662
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.0204 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0069 0.0054 0.0066
Echinococcus multilocularis tumor protein p63 0.0408 0.0723 0.0719
Schistosoma mansoni glucose transport protein 0.0102 0.0119 0.192
Plasmodium falciparum phosphatidylinositol 4-kinase 0.0069 0.0054 0.2568
Trypanosoma cruzi phosphatidylinositol kinase, putative 0.0069 0.0054 0.0066
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0356 0.0621 1
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0069 0.0054 0.005
Toxoplasma gondii target of rapamycin (TOR), putative 0.0356 0.0621 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.013 0.0176 0.8094
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0069 0.0054 0.0383
Loa Loa (eye worm) sugar transporter 0.0102 0.0119 0.192
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0356 0.0621 0.1728
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0061 0.0057
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0356 0.0621 0.1662
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0061 0.0057
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0069 0.0054 0.2568
Loa Loa (eye worm) hypothetical protein 0.0049 0.0016 0.0255
Loa Loa (eye worm) phosphatidylinositol 3 0.0069 0.0054 0.0869
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0069 0.0054 0.0066
Trypanosoma cruzi hypothetical protein, conserved 0.1789 0.3445 1
Echinococcus multilocularis General substrate transporter 0.0087 0.0091 0.0087
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0102 0.0119 0.0115
Trypanosoma cruzi target of rapamycin kinase 3 0.0356 0.0621 0.1728
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Echinococcus granulosus serine protein kinase ATM 0.0201 0.0315 0.0311
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0069 0.0054 0.0066
Plasmodium falciparum phosphatidylinositol 3- and 4-kinase, putative 0.0069 0.0054 0.2568
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0069 0.0054 0.0869
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Trichomonas vaginalis conserved hypothetical protein 0.0132 0.018 0.2219
Schistosoma mansoni fkbp-rapamycin associated protein 0.0201 0.0315 0.507
Schistosoma mansoni hypothetical protein 0.0155 0.0225 0.3624
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0069 0.0054 0.0869
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0356 0.0621 0.1662
Schistosoma mansoni glucose transport protein 0.0102 0.0119 0.192
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0224 0.036 0.5575
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0069 0.0054 0.0066
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0356 0.0621 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0069 0.0054 0.0869
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.0031 0.0027
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0069 0.0054 0.005
Echinococcus multilocularis Zinc finger, PHD finger 0.0069 0.0054 0.005
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0356 0.0621 0.1662
Schistosoma mansoni hypothetical protein 0.0102 0.0119 0.192
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0155 0.0225 0.0221
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0356 0.0621 1
Echinococcus granulosus tumor protein p63 0.0408 0.0723 0.0719
Trichomonas vaginalis PIKK family atypical protein kinase 0.0224 0.036 0.5399
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0069 0.0054 0.0066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.0315 0.4601
Giardia lamblia GTOR 0.0356 0.0621 1
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0069 0.0054 0.2568
Toxoplasma gondii FATC domain-containing protein 0.0201 0.0315 0.4808
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0069 0.0054 0.0869
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0356 0.0621 0.0617
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0102 0.0119 0.0115
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0201 0.0315 0.0311
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0102 0.0119 0.0115
Loa Loa (eye worm) phosphatidylinositol 3 0.0356 0.0621 1
Trichomonas vaginalis conserved hypothetical protein 0.0102 0.0119 0.1151
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0102 0.0119 0.0115
Plasmodium vivax hypothetical protein 0.0069 0.0054 0.2568
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0069 0.0054 0.0383
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0201 0.0315 0.507
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0069 0.0054 0.0383
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.5114 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0069 0.0054 0.0066
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0356 0.0621 0.1728
Trichomonas vaginalis conserved hypothetical protein 0.0155 0.0225 0.3017
Loa Loa (eye worm) phosphatidylinositol 3 0.0069 0.0054 0.0869
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0155 0.0225 0.0221
Mycobacterium tuberculosis Probable reductase 0.013 0.0176 0.8342
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0102 0.0119 0.0115
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0038 0.0604
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0069 0.0054 0.0064
Loa Loa (eye worm) hypothetical protein 0.0052 0.002 0.0328
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0069 0.0054 0.005
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0356 0.0621 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0356 0.0621 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0069 0.0054 0.0869
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0102 0.0119 0.0115
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.0204 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0201 0.0315 0.4808
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0132 0.018 0.0435
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0069 0.0054 0.0383
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0356 0.0621 0.0617
Loa Loa (eye worm) phosphatidylinositol kinase 0.0069 0.0054 0.0869
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.0176 0.8342
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0356 0.0621 1
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0069 0.0054 0.0869
Brugia malayi glutathione reductase 0.0057 0.0031 0.0506
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0201 0.0315 0.0831
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0069 0.0054 0.005
Onchocerca volvulus 0.0069 0.0054 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0102 0.0119 0.0115
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0201 0.0315 0.0311
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.0176 0.8342
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0069 0.0054 0.0869
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0069 0.0054 0.0869
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.0031 0.0027
Loa Loa (eye worm) hypothetical protein 0.0201 0.0315 0.507
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0356 0.0621 0.1728
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0069 0.0054 0.0383
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0069 0.0054 0.0383
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0201 0.0315 0.507
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0038 0.0604
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0069 0.0054 0.0383
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0069 0.0054 0.005
Leishmania major phosphatidylinositol kinase, putative 0.0069 0.0054 0.0064
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0069 0.0054 0.0066
Plasmodium falciparum hexose transporter 0.0102 0.0119 1
Loa Loa (eye worm) glutathione reductase 0.0057 0.0031 0.0506
Brugia malayi Sugar transporter family protein 0.0102 0.0119 0.192
Loa Loa (eye worm) phosphatidylinositol 3 0.0356 0.0621 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0356 0.0621 1
Trichomonas vaginalis conserved hypothetical protein 0.0224 0.036 0.5399
Loa Loa (eye worm) hypothetical protein 0.006 0.0037 0.0589
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Schistosoma mansoni phosphatidylinositol 3-kinase class 0.0069 0.0054 0.0869
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0201 0.0315 0.507
Leishmania major phosphatidylinositol kinase related protein, putative 0.0069 0.0054 0.0064
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.0176 0.8342
Schistosoma mansoni hypothetical protein 0.0069 0.0054 0.0869
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0201 0.0315 0.4601
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.0031 0.0506
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0356 0.0621 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0224 0.036 0.5575
Brugia malayi FAT domain containing protein 0.0155 0.0225 0.3624
Leishmania major phosphatidylinositol 4-kinase, putative 0.0069 0.0054 0.0064
Schistosoma mansoni phosphatidylinositol 4-kinase type-II 0.0069 0.0054 0.0869
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.0176 0.8342
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.0315 0.4601
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.0176 0.8342
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0069 0.0054 0.0869
Loa Loa (eye worm) hypothetical protein 0.0069 0.0054 0.0869
Loa Loa (eye worm) phosphatidylinositol 3 0.0069 0.0054 0.0869
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0069 0.0054 0.0869
Schistosoma mansoni bromodomain containing protein 0.0076 0.007 0.1119
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0356 0.0621 0.0617
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0069 0.0054 0.005
Echinococcus multilocularis 0.0069 0.0054 0.005
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.0315 0.4601
Echinococcus granulosus General substrate transporter 0.0087 0.0091 0.0087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0356 0.0621 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0069 0.0054 0.2568
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0069 0.0054 0.0383
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0069 0.0054 0.0869
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Brugia malayi Bromodomain containing protein 0.0046 0.001 0.0162
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0069 0.0054 0.0383
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.0204 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Onchocerca volvulus 0.0069 0.0054 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0087 0.1404
Brugia malayi Bromodomain containing protein 0.0091 0.0097 0.1568
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0069 0.0054 0.005
Leishmania major hypothetical protein, conserved 0.1857 0.358 1
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0069 0.0054 0.0066
Loa Loa (eye worm) hypothetical protein 0.0046 0.001 0.0164
Leishmania major phosphatidylinositol 3-kinase, putative 0.0069 0.0054 0.0064
Schistosoma mansoni glucose transport protein 0.0102 0.0119 0.192
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.0315 0.4601
Leishmania major phosphatidylinositol 3-kinase, putative 0.0356 0.0621 0.1662
Loa Loa (eye worm) hypothetical protein 0.0155 0.0225 0.3624
Loa Loa (eye worm) phosphatidylinositol 3 0.0069 0.0054 0.0869
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0356 0.0621 1
Trypanosoma brucei phosphatidylinositol 3-kinase catalytic subunit, putative 0.0069 0.0054 0.0383
Mycobacterium tuberculosis Conserved hypothetical protein 0.0069 0.0054 0.1305
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.0204 1
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0069 0.0054 0.2568
Loa Loa (eye worm) hypothetical protein 0.006 0.0038 0.0604
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0356 0.0621 1
Plasmodium vivax hypothetical protein, conserved 0.0069 0.0054 0.2568
Plasmodium vivax phosphatidylinositol 3- and 4-kinase, putative 0.0069 0.0054 0.2568
Loa Loa (eye worm) hypothetical protein 0.0224 0.036 0.5799
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0069 0.0054 0.005
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.0315 0.4601
Echinococcus granulosus phosphatidylinositol 4 kinase beta 0.0069 0.0054 0.005
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0201 0.0315 0.0831
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0356 0.0621 0.1728
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0069 0.0054 0.0066
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0037 0.0589
Trichomonas vaginalis PIKK family atypical protein kinase 0.0356 0.0621 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.0315 0.4601
Loa Loa (eye worm) hypothetical protein 0.0132 0.018 0.2895
Loa Loa (eye worm) phosphatidylinositol 3 0.0069 0.0054 0.0869
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.0315 0.4601
Toxoplasma gondii facilitative glucose transporter GT1 0.0102 0.0119 0.149
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0038 0.0604
Brugia malayi Thioredoxin reductase 0.0057 0.0031 0.0506
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0069 0.0054 0.005
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0102 0.0119 0.0115
Trichomonas vaginalis PIKK family atypical protein kinase 0.0132 0.018 0.2219
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0069 0.0054 0.0869

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4467 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 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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