Detailed information for compound 1217329

Basic information

Technical information
  • TDR Targets ID: 1217329
  • Name: STOCK2S-88077
  • MW: 518.508 | Formula: C24H21F3N4O4S
  • H donors: 2 H acceptors: 4 LogP: 3.91 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C(=S)NC(=O)c1ccc(c(c1)F)F)c(c2)F
  • InChi: 1S/C24H21F3N4O4S/c1-2-29-12-15(23(34)35)21(32)14-10-18(27)20(11-19(14)29)30-5-7-31(8-6-30)24(36)28-22(33)13-3-4-16(25)17(26)9-13/h3-4,9-12H,2,5-8H2,1H3,(H,34,35)(H,28,33,36)
  • InChiKey: IRZGZIBVTLESAX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-(4-{[(3,4-difluorobenzoyl)amino]carbonothioyl}-1-piperazinyl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
  • MLS000621412
  • SMR000299508

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens acid phosphatase 1, soluble Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Leishmania mexicana pyruvate kinase, putative Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Plasmodium vivax pyruvate kinase, 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
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) pyruvate kinase 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
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Theileria parva pyruvate kinase, 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
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Pyruvate kinase, M2 isozyme 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
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis 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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
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 Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative 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
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Cryptosporidium hominis pyruvate kinase 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
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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 pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Babesia bovis 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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii 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
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum pyruvate kinase 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
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 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
Candida albicans C terminus of potential Low molecular weight phosphoTyrosine Phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis pyruvate kinase 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
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Onchocerca volvulus Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) phosphotyrosine protein phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani pyruvate kinase, putative 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
Echinococcus granulosus pyruvate kinase pyruvate kinase, putative 498 aa 515 aa 27.6 %
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 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus pyruvate kinase 0.004 0.1314 0.2756
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4767 0.3976
Echinococcus multilocularis pyruvate kinase 0.0021 0.0396 0.0832
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.4767 1
Entamoeba histolytica hypothetical protein 0.0043 0.1462 0.0776
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 1 1
Chlamydia trachomatis pyruvate kinase 0.004 0.1314 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.4767 1
Loa Loa (eye worm) pyruvate kinase 0.004 0.1314 0.1314
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.1314 0.1314
Giardia lamblia Pyruvate kinase 0.004 0.1314 0.0955
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.007 0.2687 0.3977
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.1314 0.5
Echinococcus multilocularis pyruvate kinase 0.0021 0.0396 0.0832
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 1 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.4767 1
Echinococcus granulosus pyruvate kinase 0.0021 0.0396 0.0832
Echinococcus granulosus pyruvate kinase 0.0021 0.0396 0.0832
Echinococcus granulosus pyruvate kinase 0.0021 0.0396 0.0832
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.2687 0.3977
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.286 0.6
Loa Loa (eye worm) pyruvate kinase 0.004 0.1314 0.1314
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.4767 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0226 1 1
Onchocerca volvulus 0.0226 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.286 0.178
Entamoeba histolytica hypothetical protein 0.0043 0.1462 0.0776
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.4767 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.1314 0.1314
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.4767 0.4767
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.286 1
Leishmania major hypothetical protein, conserved 0.007 0.2687 0.3977
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4767 0.3976
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.2687 0.1581
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1462 0.3067
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.2071 0.0872
Loa Loa (eye worm) hypothetical protein 0.004 0.1314 0.1314
Echinococcus multilocularis pyruvate kinase 0.004 0.1314 0.2756
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.4767 0.4767
Echinococcus multilocularis pyruvate kinase 0.004 0.1314 0.2756
Echinococcus granulosus pyruvate kinase 0.004 0.1314 0.2756
Echinococcus multilocularis pyruvate kinase 0.0032 0.0917 0.1923
Brugia malayi hypothetical protein 0.0043 0.1462 0.1462
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 1 1
Plasmodium vivax pyruvate kinase, putative 0.004 0.1314 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1462 0.3067
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1462 0.3067
Loa Loa (eye worm) pyruvate kinase 0.004 0.1314 0.1314
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.286 0.6
Loa Loa (eye worm) hypothetical protein 0.0028 0.0744 0.0744
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.4767 0.4347
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.1314 0.1314
Schistosoma mansoni hypothetical protein 0.0043 0.1462 0.3067
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.286 0.2849
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.286 0.6
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.4767 0.4767
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0156 0.6741 1
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.1314 0.1314
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.286 0.178
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.2687 0.3977
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4767 0.3976
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.2071 0.0872
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0226 1 1
Echinococcus multilocularis pyruvate kinase 0.0021 0.0396 0.0832
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.286 0.6
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.2687 0.1581
Plasmodium falciparum pyruvate kinase 0.004 0.1314 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0226 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4767 0.3976
Trypanosoma brucei polo-like protein kinase 0.0114 0.4767 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4767 0.3976
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 1 1
Schistosoma mansoni kinase 0.0058 0.2142 0.4493
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.1314 0.3724
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.286 0.178
Schistosoma mansoni pyruvate kinase 0.004 0.1314 0.2756
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.1314 0.1314
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4767 0.3976
Entamoeba histolytica hypothetical protein 0.0043 0.1462 0.0776
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4767 0.3976
Entamoeba histolytica hypothetical protein 0.0043 0.1462 0.0776
Schistosoma mansoni pyruvate kinase 0.0021 0.0396 0.0832
Giardia lamblia Kinase, PLK 0.0114 0.4767 0.4551
Schistosoma mansoni pyruvate kinase 0.004 0.1314 0.2756
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.4767 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.286 0.4478
Loa Loa (eye worm) pyruvate kinase-PB 0.0028 0.0744 0.0744

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 3.384 uM PUBCHEM_BIOASSAY: Bacterial Growth Inhibition Counterscreen using BacTiter-Glo Measured in Microorganism System Using Plate Reader - 2093-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488938] ChEMBL. No reference
IC50 (functional) 16.6 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) = 0.0056 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0065 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) 0.2818 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) = 0.5012 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: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 4.1475 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) 6.5733 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) = 12.5893 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.003 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Escherichia coli ChEMBL23
Plasmodium falciparum ChEMBL23
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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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