Detailed information for compound 1282742

Basic information

Technical information
  • TDR Targets ID: 1282742
  • Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl- 4-(phenylmethylcarbamothioyl)piperazin-1-yl]- 4-oxoquinoline-3-carboxylic acid
  • MW: 524.607 | Formula: C27H29FN4O4S
  • H donors: 1 H acceptors: 3 LogP: 4.79 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1c(N2CCN(C(C2)C)C(=NCc2ccccc2)S)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
  • InChi: 1S/C27H29FN4O4S/c1-16-14-30(10-11-31(16)27(37)29-13-17-6-4-3-5-7-17)23-21(28)12-19-22(25(23)36-2)32(18-8-9-18)15-20(24(19)33)26(34)35/h3-7,12,15-16,18H,8-11,13-14H2,1-2H3,(H,29,37)(H,34,35)
  • InChiKey: RJUHANIGRUFSBE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(phenylmethylcarbamothioyl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
  • 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(phenylmethylamino)-thioxomethyl]-1-piperazinyl]-4-oxo-3-quinolinecarboxylic acid
  • 7-[4-(benzylthiocarbamoyl)-3-methyl-piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-keto-8-methoxy-quinoline-3-carboxylic acid
  • 7-(4-Benzylthiocarbamoyl-3-methyl-piperazin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydro- quinoline-3-carboxylic acid
  • MLS000551675
  • SMR000145600
  • A4001/0170551

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens acid phosphatase 1, soluble Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Hepatitis C virus NS3 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) phosphotyrosine protein phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Loa Loa (eye worm) DEAH box polypeptide 35 Get druggable targets OG5_130943 All targets in OG5_130943
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA Get druggable targets OG5_127571 All targets in OG5_127571
Onchocerca volvulus Get druggable targets OG5_127571 All targets in OG5_127571
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130943 All targets in OG5_130943
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans 3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Probable ATP-dependent helicase DHX35 Get druggable targets OG5_130943 All targets in OG5_130943
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0151 0.1351
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0738 0.1903
Echinococcus granulosus dna polymerase eta 0.0023 0.0151 0.014
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.2943 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.0321 0.061
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0738 0.2105
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.1003 0.2287
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.1003 0.2287
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0669 0.5
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0226 0.3879 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.3331 0.8586
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.0388
Trypanosoma brucei unspecified product 0.0023 0.0151 0.1351
Echinococcus multilocularis lamin 0.0033 0.0321 0.031
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0043 0.011
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.059 0.1179
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0151 0.0281
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0321 0.0828
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0669 0.139
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.1003 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0151 0.1351
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.3879 1
Schistosoma mansoni lamin 0.0033 0.0321 0.061
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0321 0.0725
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0151 0.014
Brugia malayi MH2 domain containing protein 0.0144 0.2375 0.608
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0738 0.0728
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0151 0.1351
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0669 0.0659
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0151 0.1351
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0738 0.2105
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2375 0.6123
Loa Loa (eye worm) hypothetical protein 0.0016 0.0011 0.0028
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0226 0.3879 1
Echinococcus granulosus lamin 0.0033 0.0321 0.031
Echinococcus granulosus intermediate filament protein 0.0033 0.0321 0.031
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.1003 1
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Brugia malayi intermediate filament protein 0.0033 0.0321 0.0725
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.2943 0.756
Leishmania major hypothetical protein, conserved 0.007 0.1003 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0151 0.1351
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0151 0.0281
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0151 0.1351
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.3879 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.3879 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0151 0.0388
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0226 0.3879 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0738 0.1813
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2375 0.6123
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0738 0.2105
Echinococcus granulosus lamin dm0 0.0033 0.0321 0.031
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0151 0.1351
Schistosoma mansoni lamin 0.0033 0.0321 0.061
Echinococcus multilocularis musashi 0.0033 0.0321 0.031
Loa Loa (eye worm) hypothetical protein 0.0033 0.0321 0.0828
Brugia malayi Probable ATP-dependent helicase DHX35 0.0196 0.3331 0.857
Loa Loa (eye worm) DEAH box polypeptide 35 0.0196 0.3331 0.8586
Loa Loa (eye worm) acetyltransferase 0.0175 0.2943 0.7587
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0669 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.031 0.0799
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0156 0.2598 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.3879 1
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0151 0.014
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.007 0.1003 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.2853 0.2845
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.3879 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0151 0.1351
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0738 0.0728
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0151 0.014
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.3879 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0321 0.0828
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0151 0.1351
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.059 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0151 0.1351
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Echinococcus multilocularis dna polymerase eta 0.0023 0.0151 0.014
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0151 0.1351
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0669 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0738 0.0728
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.3879 1
Onchocerca volvulus 0.0226 0.3879 1
Echinococcus multilocularis lamin dm0 0.0033 0.0321 0.031
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0151 0.1351
Echinococcus granulosus dna polymerase kappa 0.0023 0.0151 0.014
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.3879 1
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.2943 0.2935
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.059 0.1179
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0669 0.139
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0151 0.1351
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0738 0.0728
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0226 0.3879 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0151 0.1351

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 27.82 uM PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310] ChEMBL. No reference
IC50 (functional) 5.55 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 (binding) = 14.945 um PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)] 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) 2.9362 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) 5.6234 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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 Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) 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) = 25.1189 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.6858 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 53.2326 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Iota: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (binding) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) 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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