Detailed information for compound 1353101

Basic information

Technical information
  • TDR Targets ID: 1353101
  • Name: 1-ethyl-6-fluoro-7-[4-[(4-fluorobenzoyl)carba mothioyl]piperazin-1-yl]-4-oxoquinoline-3-car boxylic acid
  • MW: 500.518 | Formula: C24H22F2N4O4S
  • H donors: 2 H acceptors: 4 LogP: 3.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C(=S)NC(=O)c1ccc(cc1)F)c(c2)F
  • InChi: 1S/C24H22F2N4O4S/c1-2-28-13-17(23(33)34)21(31)16-11-18(26)20(12-19(16)28)29-7-9-30(10-8-29)24(35)27-22(32)14-3-5-15(25)6-4-14/h3-6,11-13H,2,7-10H2,1H3,(H,33,34)(H,27,32,35)
  • InChiKey: YMBBRFTWUIAWGK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-ethyl-6-fluoro-7-[4-[(4-fluorobenzoyl)carbamothioyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
  • 1-ethyl-6-fluoro-7-[4-[[[(4-fluorophenyl)-oxomethyl]amino]-thioxomethyl]-1-piperazinyl]-4-oxo-3-quinolinecarboxylic acid
  • 1-ethyl-6-fluoro-7-[4-[(4-fluorobenzoyl)thiocarbamoyl]piperazin-1-yl]-4-keto-quinoline-3-carboxylic acid
  • 1-ethyl-6-fluoro-7-[4-[(4-fluorophenyl)carbonylcarbamothioyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
  • 1-Ethyl-6-fluoro-7-[4-(4-fluoro-benzoylaminocarbothioyl)-piperazin-1-yl]-4-oxo-1,4-dihydro-quinoline-3-c arboxylic acid
  • MLS000777983
  • SMR000414377
  • STK328904

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Leishmania mexicana pyruvate kinase, putative Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens acid phosphatase 1, soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans C terminus of potential Low molecular weight phosphoTyrosine Phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans 3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) phosphotyrosine protein phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Get druggable targets OG5_127571 All targets in OG5_127571
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium tuberculosis Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des) acid phosphatase 1, soluble 112 aa 107 aa 24.3 %
Echinococcus granulosus pyruvate kinase pyruvate kinase, putative 498 aa 515 aa 27.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.0824 0.3745
Echinococcus multilocularis pyruvate kinase 0.0021 0.0249 0.044
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0308 0.0492
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.6271 0.6152
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0308 0.5
Plasmodium falciparum pyruvate kinase 0.004 0.0824 1
Schistosoma mansoni hypothetical protein 0.0205 0.5647 1
Treponema pallidum fructose-bisphosphate aldolase 0.0353 1 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0226 0.6271 1
Schistosoma mansoni ap endonuclease 0.0023 0.0308 0.0546
Echinococcus granulosus geminin 0.0205 0.5647 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.0824 0.1314
Onchocerca volvulus 0.0226 0.6271 1
Loa Loa (eye worm) pyruvate kinase 0.004 0.0824 0.1314
Leishmania major hypothetical protein, conserved 0.007 0.1685 1
Toxoplasma gondii exonuclease III APE 0.0023 0.0308 0.1038
Loa Loa (eye worm) hypothetical protein 0.0028 0.0466 0.0744
Echinococcus granulosus pyruvate kinase 0.004 0.0824 0.1459
Loa Loa (eye worm) pyruvate kinase 0.004 0.0824 0.1314
Schistosoma mansoni pyruvate kinase 0.004 0.0824 0.1459
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Echinococcus granulosus pyruvate kinase 0.004 0.0824 0.1459
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Entamoeba histolytica pyruvate kinase, putative 0.0028 0.0466 0.0163
Loa Loa (eye worm) hypothetical protein 0.004 0.0824 0.1314
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.6271 0.6152
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.4702 1
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0226 0.6271 1
Echinococcus granulosus pyruvate kinase 0.0021 0.0249 0.044
Trypanosoma brucei pyruvate kinase 1, putative 0.004 0.0824 0.3745
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.1685 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.1685 0.1421
Plasmodium vivax pyruvate kinase, putative 0.004 0.0824 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.4702 1
Echinococcus granulosus pyruvate kinase 0.0021 0.0249 0.044
Loa Loa (eye worm) pyruvate kinase-PB 0.0028 0.0466 0.0744
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0824 0.1314
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0308 0.1038
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0824 0.0532
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.6271 0.6152
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.1685 0.1421
Echinococcus multilocularis pyruvate kinase 0.0021 0.0249 0.044
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0308 0.0061
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.4702 0.7368
Schistosoma mansoni ap endonuclease 0.0023 0.0308 0.0546
Leishmania major pyruvate kinase 0.004 0.0824 0.3745
Leishmania major pyruvate kinase 0.004 0.0824 0.3745
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0308 0.0546
Echinococcus multilocularis pyruvate kinase 0.0032 0.0575 0.1018
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0308 0.1038
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0156 0.4227 0.892
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.6271 0.6152
Echinococcus multilocularis geminin 0.0205 0.5647 1
Schistosoma mansoni pyruvate kinase 0.0021 0.0249 0.044
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0226 0.6271 0.6176
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0308 0.0492
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.007 0.1685 1
Echinococcus multilocularis pyruvate kinase 0.004 0.0824 0.1459
Echinococcus multilocularis pyruvate kinase 0.0021 0.0249 0.044
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.0824 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.6271 0.6152
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.004 0.0824 0.1174
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.0824 0.3745
Giardia lamblia Pyruvate kinase 0.004 0.0824 0.059
Echinococcus multilocularis pyruvate kinase 0.004 0.0824 0.1459
Mycobacterium ulcerans pyruvate kinase 0.004 0.0824 0.0865
Chlamydia trachomatis pyruvate kinase 0.004 0.0824 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.6271 0.6152
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0226 0.6271 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.0824 0.1314
Trypanosoma brucei pyruvate kinase 1 0.004 0.0824 0.3745
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.1685 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Schistosoma mansoni pyruvate kinase 0.004 0.0824 0.1459
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.6271 0.6152
Loa Loa (eye worm) pyruvate kinase 0.004 0.0824 0.1314
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0308 0.0546
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.6271 0.6152
Schistosoma mansoni hypothetical protein 0.0205 0.5647 1
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0824 0.0532
Echinococcus granulosus pyruvate kinase 0.0021 0.0249 0.044
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0824 0.1314
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0824 0.1314

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 11.7 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 80 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6535 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 7.3753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3225 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8114 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 23.1093 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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
Plasmodium falciparum 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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