Detailed information for compound 1429770

Basic information

Technical information
  • TDR Targets ID: 1429770
  • Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl- 4-(methylcarbamothioyl)piperazin-1-yl]-4-oxoq uinoline-3-carboxylic acid
  • MW: 448.511 | Formula: C21H25FN4O4S
  • H donors: 2 H acceptors: 3 LogP: 2.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=S)N1CCN(CC1C)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1
  • InChi: 1S/C21H25FN4O4S/c1-11-9-24(6-7-25(11)21(31)23-2)17-15(22)8-13-16(19(17)30-3)26(12-4-5-12)10-14(18(13)27)20(28)29/h8,10-12H,4-7,9H2,1-3H3,(H,23,31)(H,28,29)
  • InChiKey: SQGQWUALLOIMST-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(methylcarbamothioyl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
  • 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(methylamino-thioxomethyl)-1-piperazinyl]-4-oxo-3-quinolinecarboxylic acid
  • 1-cyclopropyl-6-fluoro-4-keto-8-methoxy-7-[3-methyl-4-(methylthiocarbamoyl)piperazin-1-yl]quinoline-3-carboxylic acid
  • 1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-4-methylthiocarbamoyl-piperazin-1-yl)-4-oxo-1,4-dihydro -quinoline-3-carboxylic acid
  • MLS000551674
  • A4000/0170498
  • SMR000145599

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Streptococcus pyogenes serotype M1 Streptokinase A Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni lamin 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
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi beta-NAC-like protein Get druggable targets OG5_127333 All targets in OG5_127333
Cryptosporidium hominis NAC domain protein Get druggable targets OG5_127333 All targets in OG5_127333
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei gambiense nascent polypeptide associated complex alpha subunit, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium knowlesi basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus multilocularis transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania major basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Neospora caninum hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma japonicum expressed protein 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
Echinococcus granulosus transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium yoelii basic transcription factor 3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp Get druggable targets OG5_127333 All targets in OG5_127333
Theileria parva transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Babesia bovis NAC domain containing protein Get druggable targets OG5_127333 All targets in OG5_127333
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium vivax basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Loa Loa (eye worm) ICD-1 protein Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
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
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania donovani transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Candida albicans similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium berghei transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Cryptosporidium parvum BTF domain, basal transcription factor Get druggable targets OG5_127333 All targets in OG5_127333
Brugia malayi Intermediate filament tail domain containing protein 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
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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii NAC domain-containing protein Get druggable targets OG5_127333 All targets in OG5_127333
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K01527 nascent polypeptide-associated complex subunit beta, putative Get druggable targets OG5_127333 All targets in OG5_127333
Entamoeba histolytica transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333

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 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.043 0.0366
Schistosoma mansoni transcription factor btf3 0.0042 0.3388 0.4098
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.2068 0.2068
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.3388 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.1986 0.2137
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3548 0.4427
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.2068 0.2225
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.1337 0.1287
Loa Loa (eye worm) hypothetical protein 0.0085 0.9294 1
Plasmodium vivax basic transcription factor 3b, putative 0.0042 0.3388 0.5
Echinococcus granulosus lamin dm0 0.0033 0.2068 0.2325
Onchocerca volvulus 0.0033 0.2068 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7474 1
Echinococcus multilocularis lamin dm0 0.0033 0.2068 0.2325
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.5168 0.6727
Trypanosoma brucei transcription factor BTF3, putative 0.0042 0.3388 1
Loa Loa (eye worm) ICD-1 protein 0.0042 0.3388 0.3646
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0532 0.0572
Echinococcus multilocularis musashi 0.0033 0.2068 0.2325
Loa Loa (eye worm) hypothetical protein 0.0021 0.043 0.0463
Echinococcus multilocularis lamin 0.0033 0.2068 0.2325
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.043 0.0366
Echinococcus multilocularis zinc finger protein 0.0024 0.0847 0.0592
Schistosoma mansoni intermediate filament proteins 0.0033 0.2068 0.2432
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.5168 0.6345
Brugia malayi beta-NAC-like protein 0.0042 0.3388 0.3388
Toxoplasma gondii NAC domain-containing protein 0.0042 0.3388 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.2068 0.2325
Schistosoma mansoni hypothetical protein 0.0025 0.1022 0.1112
Brugia malayi intermediate filament protein 0.0033 0.2068 0.2068
Echinococcus granulosus zinc finger protein 0.0024 0.0847 0.0592
Entamoeba histolytica hypothetical protein 0.0042 0.3388 0.5
Echinococcus multilocularis transcription factor btf3 0.0042 0.3388 0.42
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.5168 0.5561
Leishmania major basic transcription factor 3a, putative 0.0042 0.3388 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.2068 0.2225
Plasmodium falciparum basic transcription factor 3b, putative 0.0042 0.3388 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.5168 0.6345
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3548 0.4427
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.043 0.0366
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.5168 0.6727
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7474 1
Schistosoma mansoni zinc finger protein 0.0024 0.0847 0.0891
Onchocerca volvulus 0.0033 0.2068 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.1337 0.151
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.5168 0.6727
Loa Loa (eye worm) hypothetical protein 0.0046 0.3951 0.4251
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.3388 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.2068 0.2225
Echinococcus granulosus lamin 0.0033 0.2068 0.2325
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.5168 0.6345
Brugia malayi PHD-finger family protein 0.003 0.1728 0.1728
Schistosoma mansoni lamin 0.0033 0.2068 0.2432
Schistosoma mansoni bromodomain containing protein 0.0076 0.8065 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.1022 0.1099
Loa Loa (eye worm) hypothetical protein 0.0052 0.4657 0.5011
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.5168 0.6727
Echinococcus granulosus transcription factor btf3 0.0042 0.3388 0.42
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.5168 0.5168
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.3388 0.5
Entamoeba histolytica transcription factor BTF3, putative 0.0042 0.3388 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.3388 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.1337 0.1287
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.3388 1
Brugia malayi Bromodomain containing protein 0.0046 0.3939 0.3939
Loa Loa (eye worm) hypothetical protein 0.0049 0.4342 0.4672
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.043 0.0366
Schistosoma mansoni lamin 0.0033 0.2068 0.2432

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 1.435 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
EC50 (functional) = 0.16 um PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)] ChEMBL. No reference
Potency (functional) 1.122 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) 3.5481 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) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 13.1154 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 35.4813 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) 44.6684 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 (functional) 89.1251 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Escherichia coli ChEMBL23
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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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