Detailed information for compound 82306

Basic information

Technical information
  • TDR Targets ID: 82306
  • Name: [(3-phenylanilino)-phosphonomethyl]phosphonic acid
  • MW: 343.209 | Formula: C13H15NO6P2
  • H donors: 5 H acceptors: 6 LogP: 0.14 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OP(=O)(C(P(=O)(O)O)Nc1cccc(c1)c1ccccc1)O
  • InChi: 1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
  • InChiKey: IXFMBXNLOHKCPT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(3-phenylanilino)-phosphono-methyl]phosphonic acid
  • [[(3-phenylphenyl)amino]-phosphono-methyl]phosphonic acid
  • [[(3-phenylphenyl)amino]-phosphonomethyl]phosphonic acid
  • Phosphonic acid, [([1,1'-biphenyl]-3-ylamino)methylene]bis-
  • AIDS-257687
  • AIDS257687
  • (Biphenyl-3-yl)- aminomethylene-1,1-bisphosphonate (dihydrate)
  • NSC725581

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens carbonic anhydrase XII Starlite/ChEMBL References
Homo sapiens carbonic anhydrase IX Starlite/ChEMBL References
Trypanosoma brucei gambiense vacuolar-type proton translocating pyrophosphatase 1, putative References
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References
Trypanosoma cruzi hexokinase, putative Starlite/ChEMBL References
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 Starlite/ChEMBL References
Trypanosoma cruzi hexokinase, putative Curated by TDR Targets No references
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References
Leishmania donovani farnesyl pyrophosphate synthase Starlite/ChEMBL References
Homo sapiens carbonic anhydrase XIV Starlite/ChEMBL References
Homo sapiens farnesyl diphosphate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma japonicum ko:K00844 hexokinase [EC2.7.1.1], putative Get druggable targets OG5_126743 All targets in OG5_126743
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative Get druggable targets OG5_128905 All targets in OG5_128905
Candida albicans similar to S. cerevisiae ERG20 (YJL167W) farnesyl diphosphate synthetase (FPP synthetase) Get druggable targets OG5_127590 All targets in OG5_127590
Brugia malayi Polyprenyl synthetase family protein Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium knowlesi V-type H(+)-translocating pyrophosphatase, putative Get druggable targets OG5_128905 All targets in OG5_128905
Neospora caninum hypothetical protein Get druggable targets OG5_128905 All targets in OG5_128905
Leishmania major vacuolar-type proton translocating pyrophosphatase 1, putative Get druggable targets OG5_128905 All targets in OG5_128905
Leishmania major hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Echinococcus granulosus hexokinase type 2 Get druggable targets OG5_126743 All targets in OG5_126743
Theileria parva hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium yoelii hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Theileria parva hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania mexicana hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) Get druggable targets OG5_127590 All targets in OG5_127590
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Brugia malayi Hexokinase family protein Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma congolense vacuolar-type proton translocating pyrophosphatase 1 Get druggable targets OG5_128905 All targets in OG5_128905
Leishmania braziliensis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Candida albicans similar to D.occidentalis hexokinase HXK which is able to phosphorylate glucose and fructose Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania mexicana vacuolar-type proton translocating pyrophosphatase 1, putative Get druggable targets OG5_128905 All targets in OG5_128905
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative Get druggable targets OG5_128905 All targets in OG5_128905
Loa Loa (eye worm) carbonic anhydrase 3 Get druggable targets OG5_127628 All targets in OG5_127628
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma congolense hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma congolense farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma brucei gambiense vacuolar-type proton translocating pyrophosphatase 1 Get druggable targets OG5_128905 All targets in OG5_128905
Brugia malayi hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans similar to D.occidentalis hexokinase HXK which is able to phosphorylate glucose and fructose Get druggable targets OG5_126743 All targets in OG5_126743
Entamoeba histolytica hexokinase 1 Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania donovani Pyrophosphate-energized vacuolar membrane proton pump 1, putative Get druggable targets OG5_128905 All targets in OG5_128905
Echinococcus multilocularis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma brucei gambiense hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Toxoplasma gondii hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium berghei hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Neospora caninum hypothetical protein Get druggable targets OG5_127590 All targets in OG5_127590
Treponema pallidum hexokinase (hxk) Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative Get druggable targets OG5_128905 All targets in OG5_128905
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Neospora caninum cDNA FLJ57348, highly similar to Homo sapiens hexokinase domain containing 1 (HKDC1), mRNA, related Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium knowlesi geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei gambiense farnesyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Babesia bovis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Cryptosporidium hominis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Giardia lamblia Farnesyl diphosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Toxoplasma gondii polyprenyl synthetase superfamily protein Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania infantum vacuolar-type proton translocating pyrophosphatase 1, putative Get druggable targets OG5_128905 All targets in OG5_128905
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative Get druggable targets OG5_128905 All targets in OG5_128905
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma brucei hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 Get druggable targets OG5_128905 All targets in OG5_128905
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania braziliensis hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Cryptosporidium hominis hexokinase i Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium vivax hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium berghei inorganic pyrophosphatase, putative Get druggable targets OG5_128905 All targets in OG5_128905
Leishmania infantum farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Loa Loa (eye worm) polyprenyl synthetase Get druggable targets OG5_127590 All targets in OG5_127590
Schistosoma japonicum ko:K00787 dimethylallyltranstransferase [EC2.5.1.1], putative Get druggable targets OG5_127590 All targets in OG5_127590
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Babesia bovis farnesyl pyrophosphate synthetase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania mexicana farnesyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative Get druggable targets OG5_128905 All targets in OG5_128905
Leishmania infantum hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania major farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Cryptosporidium parvum putative farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Brugia malayi Putative carbonic anhydrase 5 precursor Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania braziliensis vacuolar-type proton translocating pyrophosphatase 1, putative Get druggable targets OG5_128905 All targets in OG5_128905
Leishmania mexicana hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Cryptosporidium parvum hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 Get druggable targets OG5_128905 All targets in OG5_128905
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase Get druggable targets OG5_128905 All targets in OG5_128905
Theileria parva farnesyl pyrophosphate synthetase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania major hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania infantum carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus granulosus carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium yoelii V-type H(+)-translocating pyrophosphatase Get druggable targets OG5_128905 All targets in OG5_128905
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei gambiense vacuolar-type proton translocating pyrophosphatase 1, putative Get druggable targets OG5_128905 All targets in OG5_128905
Echinococcus multilocularis hexokinase type 2 Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania infantum hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans similar to S. cerevisiae ERG20 (YJL167W) farnesyl diphosphate synthetase (FPP synthetase) Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania donovani carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Eukaryotic-type carbonic anhydrase family protein Get druggable targets OG5_127628 All targets in OG5_127628
Plasmodium vivax geranylgeranyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Get druggable targets OG5_127628 All targets in OG5_127628
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium falciparum hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania donovani hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium yoelii vacuolar-type H+ pumping pyrophosphatase-related Get druggable targets OG5_128905 All targets in OG5_128905
Leishmania donovani farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Loa Loa (eye worm) hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium knowlesi vacuolar-type H+-translocating inorganic pyrophosphatase, putative Get druggable targets OG5_128905 All targets in OG5_128905
Schistosoma mansoni farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania major carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania mexicana carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania braziliensis carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei gambiense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Plasmodium berghei geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium yoelii farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Entamoeba histolytica hexokinase 2 Get druggable targets OG5_126743 All targets in OG5_126743
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Loa Loa (eye worm) hexokinase type II Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium knowlesi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei gambiense hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma mansoni hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 Get druggable targets OG5_128905 All targets in OG5_128905
Plasmodium berghei V-type H(+)-translocating pyrophosphatase, putative Get druggable targets OG5_128905 All targets in OG5_128905
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi carbonic anhydrase-like protein, putative carbonic anhydrase XII 354 aa 295 aa 23.1 %
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis carbonic anhydrase II 0.0281422 0.455005 1
Echinococcus multilocularis carbonic anhydrase 0.0167785 0.217411 0.396946
Echinococcus granulosus carbonic anhydrase 0.0167785 0.217411 0.396946
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0167785 0.217411 0.396946
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative 0.0542081 1 1
Treponema pallidum hexokinase (hxk) 0.00929867 0.0610205 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0281422 0.455005 0.419588
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0247685 0.384468 0.5
Brugia malayi Polyprenyl synthetase family protein 0.0247685 0.384468 0.820965
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0247685 0.384468 0.344468
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.0542081 1 1
Echinococcus granulosus carbonic anhydrase II 0.0281422 0.455005 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0281422 0.455005 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0247685 0.384468 0.820965
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0247685 0.384468 0.344468
Echinococcus granulosus carbonic anhydrase 0.0167785 0.217411 0.396946
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0247685 0.384468 0.5
Leishmania major farnesyl pyrophosphate synthase 0.0247685 0.384468 0.344468
Loa Loa (eye worm) hexokinase 0.00929867 0.0610205 0.134109
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative 0.0542081 1 1
Toxoplasma gondii hypothetical protein 0.0167785 0.217411 0.166554
Loa Loa (eye worm) hexokinase type II 0.00929867 0.0610205 0.134109
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative 0.0542081 1 1
Loa Loa (eye worm) hypothetical protein 0.0167785 0.217411 0.477821
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0247685 0.384468 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0247685 0.384468 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.0281422 0.455005 1
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 0.0542081 1 1
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.0542081 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0247685 0.384468 0.5
Loa Loa (eye worm) hypothetical protein 0.0167785 0.217411 0.477821
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0247685 0.384468 0.820965
Loa Loa (eye worm) hexokinase 0.00929867 0.0610205 0.134109
Echinococcus granulosus carbonic anhydrase 0.0167785 0.217411 0.396946
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0281422 0.455005 0.419588
Leishmania major farnesyl pyrophosphate synthase 0.0247685 0.384468 0.344468
Loa Loa (eye worm) hypothetical protein 0.0167785 0.217411 0.477821
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0281422 0.455005 1
Echinococcus multilocularis carbonic anhydrase 0.0167785 0.217411 0.396946
Schistosoma mansoni carbonic anhydrase-related 0.0167785 0.217411 0.396946
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0247685 0.384468 0.820965
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0247685 0.384468 0.5
Schistosoma mansoni carbonic anhydrase 0.0167785 0.217411 0.396946
Schistosoma mansoni carbonic anhydrase-related 0.0167785 0.217411 0.396946
Onchocerca volvulus 0.00929867 0.0610205 0.5
Entamoeba histolytica hexokinase 1 0.00929867 0.0610205 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0247685 0.384468 0.344468
Schistosoma mansoni hypothetical protein 0.0167785 0.217411 0.396946
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0167785 0.217411 0.396946
Loa Loa (eye worm) polyprenyl synthetase 0.0247685 0.384468 0.844975
Echinococcus multilocularis carbonic anhydrase 0.0167785 0.217411 0.396946
Loa Loa (eye worm) hypothetical protein 0.0167785 0.217411 0.477821
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.0542081 1 1
Echinococcus granulosus carbonic anhydrase 0.0167785 0.217411 0.396946
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0281422 0.455005 1
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0247685 0.384468 0.344468
Treponema pallidum hexokinase (hxk) 0.00929867 0.0610205 0.5
Toxoplasma gondii hypothetical protein 0.0167785 0.217411 0.166554
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0247685 0.384468 0.344468
Echinococcus multilocularis carbonic anhydrase 0.0167785 0.217411 0.396946
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0247685 0.384468 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0281422 0.455005 0.419588
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0167785 0.217411 0.477821
Trypanosoma brucei carbonic anhydrase-like protein 0.0281422 0.455005 0.419588
Giardia lamblia Farnesyl diphosphate synthase 0.0247685 0.384468 0.5
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 0.0542081 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0247685 0.384468 0.344468
Leishmania major vacuolar-type proton translocating pyrophosphatase 1, putative 0.0542081 1 1
Loa Loa (eye worm) hypothetical protein 0.0167785 0.217411 0.477821
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0281422 0.455005 0.419588
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 0.0542081 1 1
Loa Loa (eye worm) hypothetical protein 0.0167785 0.217411 0.477821
Schistosoma mansoni carbonic anhydrase-related 0.0167785 0.217411 0.396946
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0247685 0.384468 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0247685 0.384468 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0247685 0.384468 0.344468
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.0542081 1 1
Onchocerca volvulus 0.00929867 0.0610205 0.5
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative 0.0542081 1 1
Echinococcus multilocularis carbonic anhydrase II 0.0281422 0.455005 1
Leishmania major vacuolar-type proton translocating pyrophosphatase 1, putative 0.0542081 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0281422 0.455005 1
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative 0.0542081 1 1
Leishmania major carbonic anhydrase-like protein 0.0281422 0.455005 0.419588
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0167785 0.217411 0.396946
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0167785 0.217411 0.396946
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0247685 0.384468 0.344468
Entamoeba histolytica hexokinase 1 0.00929867 0.0610205 0.5
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0247685 0.384468 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0247685 0.384468 0.344468
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0247685 0.384468 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0247685 0.384468 0.344468
Loa Loa (eye worm) carbonic anhydrase 3 0.0281422 0.455005 1
Onchocerca volvulus 0.00929867 0.0610205 0.5
Entamoeba histolytica hexokinase 2 0.00929867 0.0610205 0.5
Schistosoma mansoni carbonic anhydrase 0.0167785 0.217411 0.396946
Plasmodium falciparum carbonic anhydrase 0.0167785 0.217411 0.166554
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0167785 0.217411 0.396946
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0167785 0.217411 0.477821
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0281422 0.455005 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0281422 0.455005 1
Echinococcus granulosus carbonic anhydrase II 0.0281422 0.455005 1
Schistosoma mansoni carbonic anhydrase-related 0.0167785 0.217411 0.396946
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0247685 0.384468 0.344468
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0281422 0.455005 1
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 0.0542081 1 1
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative 0.0542081 1 1
Echinococcus multilocularis carbonic anhydrase 0.0167785 0.217411 0.396946
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0247685 0.384468 0.820965
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 0.0542081 1 1
Loa Loa (eye worm) hexokinase 0.00929867 0.0610205 0.134109
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0247685 0.384468 0.5
Giardia lamblia Farnesyl diphosphate synthase 0.0247685 0.384468 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0167785 0.217411 0.396946
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0247685 0.384468 0.820965
Onchocerca volvulus 0.00929867 0.0610205 0.5
Echinococcus granulosus carbonic anhydrase 0.0167785 0.217411 0.396946
Loa Loa (eye worm) hexokinase 0.00929867 0.0610205 0.134109
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0167785 0.217411 0.396946
Schistosoma mansoni carbonic anhydrase-related 0.0167785 0.217411 0.396946
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 0.0542081 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0167785 0.217411 0.396946
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase 0.0542081 1 1
Leishmania major carbonic anhydrase-like protein 0.0281422 0.455005 0.419588
Echinococcus granulosus carbonic anhydrase 0.0167785 0.217411 0.396946
Plasmodium falciparum carbonic anhydrase 0.0167785 0.217411 0.166554
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0281422 0.455005 1
Onchocerca volvulus 0.00929867 0.0610205 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0281422 0.455005 0.419588
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase 0.0542081 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0167785 0.217411 0.396946
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0167785 0.217411 0.396946
Loa Loa (eye worm) hexokinase type II 0.00929867 0.0610205 0.134109
Onchocerca volvulus 0.00929867 0.0610205 0.5
Entamoeba histolytica hexokinase 2 0.00929867 0.0610205 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.0247685 0.384468 0.844975
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0247685 0.384468 0.344468
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0247685 0.384468 0.820965
Brugia malayi Polyprenyl synthetase family protein 0.0247685 0.384468 0.820965
Echinococcus multilocularis carbonic anhydrase 0.0167785 0.217411 0.396946
Schistosoma mansoni hypothetical protein 0.0167785 0.217411 0.396946
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0281422 0.455005 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0167785 0.217411 0.396946
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0281422 0.455005 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 102 % Cytotoxicity against human HepG2 cells assessed as cell viability at 100 uM after 48 hrs by MTT assay ChEMBL. 24071448
Decrease (functional) = -4 % Percent decrease of normal liver weight (mg) in Entameoba histolyctica infected hamsters (treated at 10 mg/kg ip once a day for 5 days) ChEMBL. 14695831
Decrease (functional) = 36 % Percent decrease of amebic liver abscess (mg) formation in Entameoba histolyctica infected hamsters (treated at 10 mg/kg ip once a day for 5 days) ChEMBL. 14695831
ED50 (functional) = 749 uM Dose of the compound to inhibit the growth of human KB carcinoma cell line ChEMBL. 16162013
ED50 (functional) = 749 uM Dose of the compound to inhibit the growth of human KB carcinoma cell line ChEMBL. 16162013
IC50 (binding) = -5.71 Inhibitory activity against Trypanosoma cruzi hexokinase ChEMBL. 16392806
IC50 (binding) = -4.94 Inhibitory activity against FPPS in Leishmania major ChEMBL. 16392806
IC50 (binding) > 10000 nM Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escherichia coli BL21 using [14C]IPP and GPP as substrate incubated for 10 mins prior to substrate addition measured after 10 mins by scintillation counting ChEMBL. 22390415
IC50 (binding) = 0.309 uM Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration method ChEMBL. 24650641
IC50 (binding) = 0.81 uM Inhibition of Trypanosoma cruzi hexokinase ChEMBL. 17329254
IC50 (binding) = 0.81 uM Inhibition of Trypanosoma cruzi hexokinase ChEMBL. 17329254
IC50 (binding) = 1.95 uM Inhibitory activity against Trypanosoma cruzi hexokinase ChEMBL. 16392806
IC50 (binding) = 1.95 uM Inhibitory activity against Trypanosoma cruzi hexokinase ChEMBL. 16392806
IC50 (binding) = 4.3 uM Inhibition of recombinant trypanosoma brucei soluble vacuolar pyrophosphatase expressed in escherichia coli ChEMBL. 16162013
IC50 (binding) = 4.3 uM Inhibition of recombinant trypanosoma brucei soluble vacuolar pyrophosphatase expressed in escherichia coli ChEMBL. 16162013
IC50 (functional) = 6.6 uM In vitro growth inhibition against Entamoeba histolytica ChEMBL. 14695831
IC50 (functional) = 6.6 uM In vitro growth inhibition against Entamoeba histolytica ChEMBL. 14695831
IC50 (functional) = 7 uM Antimicrobial activity against Entamoeba histolytica ChEMBL. 20185316
IC50 (binding) = 7.629 uM Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method ChEMBL. 24650641
IC50 (binding) = 8.5 uM Inhibition of human FPPS ChEMBL. 18789701
IC50 (binding) = 9.371 uM Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method ChEMBL. 24650641
IC50 (binding) > 10 uM Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method ChEMBL. 24650641
IC50 (binding) > 10 uM Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method ChEMBL. 24650641
IC50 (binding) = 11.46 uM Inhibitory activity against FPPS in Leishmania major ChEMBL. 16392806
IC50 (binding) = 11.46 uM Inhibitory activity against FPPS in Leishmania major ChEMBL. 16392806
IC50 (binding) = 40 uM Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay ChEMBL. 24071448
IC50 (functional) = 47 uM Growth inhibition of Trypanosoma cruzi intracellular amastigotes ChEMBL. 16392806
IC50 (functional) = 47 uM Growth inhibition of Trypanosoma cruzi intracellular amastigotes ChEMBL. 16392806
IC50 (binding) = 52 uM Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay ChEMBL. 24071448
IC50 (functional) = 90 uM Inhibitory activity against Entamoeba histolytica pyrophosphate-dependent phosphofructokinase (PFK) ChEMBL. 14695831
IC50 (binding) = 100 uM Inhibitory activity against Leishmania major Farnesyl diphosphate synthase ChEMBL. 14695831
IC50 (binding) = 100 uM Inhibitory activity against Leishmania major Farnesyl diphosphate synthase ChEMBL. 14695831
IC50 (binding) > 100 uM Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay ChEMBL. 24071448
IC50 (binding) > 100 uM Inhibition of APMA-activated recombinant human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay ChEMBL. 24071448
IC50 (functional) > 200 uM In vitro growth inhibition against Plasmodium falciparum ChEMBL. 14695831
IC50 (functional) > 200 uM In vitro growth inhibition against Plasmodium falciparum ChEMBL. 14695831
IC50 (functional) = 200 uM Antimicrobial activity against Plasmodium falciparum ChEMBL. 20185316
IC50 (functional) = 211 uM Cytotoxicity to Dictyostelium discoideum ChEMBL. 16392806
IC50 (functional) = 211 uM Cytotoxicity to Dictyostelium discoideum ChEMBL. 16392806
IC50 (ADMET) = 253 uM Toxicity against human NCI-H460 cells assessed as growth inhibition by broth microdilution method ChEMBL. 18789701
IC50 (ADMET) = 269 uM Toxicity against human SF268 cells assessed as growth inhibition by broth microdilution method ChEMBL. 18789701
IC50 (ADMET) = 289 uM Toxicity against human MCF7 cells assessed as growth inhibition by broth microdilution method ChEMBL. 18789701
Inhibition (binding) > 80 % Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escherichia coli BL21 using [3H]IPP and GPP as substrate at 1 uM incubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting ChEMBL. 22390415
IZ (functional) = 0 mm Antibacterial activity against Escherichia coli pTMV19 in presence of mevalonate ChEMBL. 17149863
IZ (functional) = 0 mm Antibacterial activity against Escherichia coli pTMV19 in presence of mevalonate ChEMBL. 17149863
IZ (functional) = 8 mm Antibacterial activity against Escherichia coli W3110 ChEMBL. 17149863
IZ (functional) = 8 mm Antibacterial activity against Escherichia coli pTMV19 ChEMBL. 17149863
IZ (functional) = 8 mm Antibacterial activity against Escherichia coli W3110 ChEMBL. 17149863
IZ (functional) = 8 mm Antibacterial activity against Escherichia coli pTMV19 ChEMBL. 17149863
LD50 (ADMET) = 749 uM Toxicity evaluated against human nasopharyngeal carcinoma KB cell line ChEMBL. 14695831
LD50 (ADMET) = 749 uM Toxicity evaluated against human nasopharyngeal carcinoma KB cell line ChEMBL. 14695831
LD50 (functional) = 827 uM Cytotoxicity in human nasopharyngeal carcinoma KB cell line ChEMBL. 16392806
LD50 (functional) = 827 uM Cytotoxicity in human nasopharyngeal carcinoma KB cell line ChEMBL. 16392806
Log IC50 (binding) = 4.94 Inhibitory activity against FPPS in Leishmania major ChEMBL. 16392806
Log IC50 (binding) = 5.71 Inhibitory activity against Trypanosoma cruzi hexokinase ChEMBL. 16392806
Mean effect (functional) = 570 mg Mean effect on amebic liver abscess (mg) formation in Entameoba histolyctica infected hamsters (treated at 10 mg/kg ip once a day for 5 days) ChEMBL. 14695831
Mean effect (functional) = 2459 mg Mean effect on normal liver weight (mg) in Entameoba histolyctica infected hamsters (treated at 10 mg/kg ip once a day for 5 days) ChEMBL. 14695831
Ratio LD50/IC50 (functional) = 420 Therapeutic index TI=LD50(KB)/IC50(TcHK) ChEMBL. 16392806
TI (functional) = 174 Ratio of ED50 against KB cell line to that of IC50 of TbVSP1 ChEMBL. 16162013
TI (ADMET) = 113 Therapeutic index was expressed as ratio of LD50 for KB cell line to IC50 against Entamoeba histolytica ChEMBL. 14695831
TI (functional) = 174 Ratio of ED50 against KB cell line to that of IC50 of TbVSP1 ChEMBL. 16162013

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Entamoeba histolytica ChEMBL23 14695831

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:

Affected Entity Phenotypic quality Occurs in Occurs at Evidence Observed in Targets
growth (GO:0040007) decreased (PATO:0000468) amastigote (BTO:0000062) inferred from in vitro culture assay (ECO:0000182) Trypanosoma cruzi 45814  
Annotator: millerja@u.washington.edu Comment: Compound structures shown in Figure 1 of referenced publication References: 16392806
growth (GO:0040007) decreased (PATO:0000468) amastigote (BTO:0000062) inferred from in vitro culture assay (ECO:0000182) Trypanosoma cruzi 36562  
Annotator: millerja@u.washington.edu Comment: Compound structures shown in Figure 1 of referenced publication References: 16392806
catalytic activity (GO:0003824) decreased (PATO:0000468) inferred from enzyme inhibition (ECO:0000184) Trypanosoma cruzi 45814  
Annotator: millerja@u.washington.edu Comment: Compound structures shown in Figure 1 of referenced publication References: 16392806
catalytic activity (GO:0003824) decreased (PATO:0000468) inferred from enzyme inhibition (ECO:0000184) Trypanosoma cruzi 36562  
Annotator: millerja@u.washington.edu Comment: Compound structures shown in Figure 1 of referenced publication References: 16392806
growth (GO:0040007) decreased (PATO:0000468) epimastigote (BTO:0000409) inferred from in vitro culture assay (ECO:0000182) Trypanosoma cruzi 45814  
Annotator: millerja@u.washington.edu Comment: References: 17329254
growth (GO:0040007) decreased (PATO:0000468) epimastigote (BTO:0000409) inferred from in vitro culture assay (ECO:0000182) Trypanosoma cruzi 36562  
Annotator: millerja@u.washington.edu Comment: References: 17329254

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

9 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.