Detailed information for compound 1034868

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 296.549 | Formula: C8H11BrClN3O2
  • H donors: 2 H acceptors: 4 LogP: 2.6 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc(O)c(c(n1)N1CCCC1)Br.Cl
  • InChi: 1S/C8H10BrN3O2.ClH/c9-5-6(12-3-1-2-4-12)10-8(14)11-7(5)13;/h1-4H2,(H2,10,11,13,14);1H
  • InChiKey: HCZDCIQRYBCTTA-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli thymidine phosphorylase Starlite/ChEMBL References
Homo sapiens thymidine phosphorylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) Get druggable targets OG5_131632 All targets in OG5_131632
Echinococcus multilocularis thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Mycobacterium ulcerans thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Echinococcus granulosus thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.002 0.0008 0.0066
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0082 0.0082
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0299 0.2457
Trichomonas vaginalis replication factor C large subunit, putative 0.002 0.0008 0.005
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.002 0.0008 0.0063
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0006 0.0006
Schistosoma mansoni topbp1 0.002 0.0008 0.0062
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.002 0.0008 0.005
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0008 0.005
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0489 0.3228
Schistosoma mansoni hypothetical protein 0.0083 0.0422 0.3467
Echinococcus granulosus expressed conserved protein 0.0188 0.1116 0.1116
Loa Loa (eye worm) RNA binding protein 0.0064 0.0299 0.1977
Brugia malayi hypothetical protein 0.0247 0.1511 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0209 0.1384
Echinococcus granulosus tar DNA binding protein 0.0064 0.0299 0.0299
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0299 0.2457
Loa Loa (eye worm) hypothetical protein 0.0105 0.057 0.3769
Schistosoma mansoni DNA polymerase eta 0.0019 0.0005 0.0037
Trypanosoma brucei polo-like protein kinase 0.0093 0.0489 1
Entamoeba histolytica hypothetical protein 0.0074 0.0365 0.3051
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0008 0.005
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.002 0.0008 0.005
Onchocerca volvulus 0.0248 0.1514 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0299 0.1977
Trypanosoma cruzi fatty acid desaturase, putative 0.0069 0.0334 0.6804
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0296 0.243
Leishmania major stearic acid desaturase, putative 0.0069 0.0334 0.6804
Brugia malayi hypothetical protein 0.002 0.0008 0.005
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0094 0.0498 0.3293
Brugia malayi RNA binding protein 0.0064 0.0299 0.1977
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0006 0.0047
Brugia malayi hypothetical protein 0.002 0.0008 0.005
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0179 0.1183
Trichomonas vaginalis set domain proteins, putative 0.0248 0.1514 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0296 0.0291
Echinococcus multilocularis Niemann Pick C1 protein 0.0285 0.1762 0.1762
Schistosoma mansoni hypothetical protein 0.0034 0.0103 0.0849
Schistosoma mansoni survival motor neuron protein 0.005 0.0209 0.172
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0006 0.0001
Brugia malayi acyl-CoA desaturase 0.0055 0.0238 0.1576
Schistosoma mansoni topbp1 0.002 0.0008 0.0062
Plasmodium falciparum replication factor C subunit 1, putative 0.002 0.0008 0.0083
Leishmania major fatty-acid desaturase, putative 0.0069 0.0334 0.6804
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0489 0.3228
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0002 0.0016
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.0365 0.0365
Loa Loa (eye worm) hypothetical protein 0.002 0.0008 0.005
Echinococcus multilocularis expressed conserved protein 0.0188 0.1116 0.1116
Loa Loa (eye worm) hypothetical protein 0.002 0.0008 0.005
Trypanosoma cruzi hypothetical protein, conserved 0.002 0.0008 0.0063
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.0498 0.4092
Onchocerca volvulus 0.0031 0.0082 0.0494
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.0296 0.0296
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0209 0.1381
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0082 0.0675
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.002 0.0008 0.005
Schistosoma mansoni hypothetical protein 0.0083 0.0422 0.3467
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.0498 0.0498
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.0365 0.0365
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0296 0.243
Brugia malayi topoisomerase 0.002 0.0008 0.005
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0006 0.0024
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0299 0.1977
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0005 0.003
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0074 0.0074
Loa Loa (eye worm) hypothetical protein 0.0019 0.0005 0.003
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0489 0.3228
Toxoplasma gondii ATPase, AAA family protein 0.002 0.0008 0.0066
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0006 0.0037
Brugia malayi TAR-binding protein 0.0064 0.0299 0.1977
Echinococcus granulosus beta-adrenergic receptor kinase 0.0019 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0247 0.1511 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0432 0.2733 1
Echinococcus granulosus dna polymerase eta 0.0019 0.0005 0.0005
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.0296 0.0291
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0489 0.3228
Chlamydia trachomatis DNA ligase 0.002 0.0008 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0489 1
Schistosoma mansoni hypothetical protein 0.0083 0.0422 0.3467
Schistosoma mansoni DNA ligase IV 0.002 0.0008 0.0062
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0005 0.0037
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0019 0.0002 0.0013
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.0365 0.3
Loa Loa (eye worm) hypothetical protein 0.002 0.0008 0.005
Echinococcus multilocularis protein dispatched 1 0.0098 0.0522 0.0522
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0299 0.1977
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0082 0.0082
Giardia lamblia Replication factor C, subunit 1 0.002 0.0008 0.0063
Schistosoma mansoni hypothetical protein 0.0083 0.0422 0.3467
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0489 0.3228
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0006 0.0037
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0296 0.0291
Echinococcus granulosus replication factor c subunit 1 0.002 0.0008 0.0008
Schistosoma mansoni chromosome transmission fidelity factor 0.002 0.0008 0.0062
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0006 0.0037
Echinococcus granulosus geminin 0.0177 0.1048 0.1048
Echinococcus granulosus survival motor neuron protein 1 0.0247 0.1511 0.1511
Plasmodium vivax SET domain protein, putative 0.0031 0.0082 0.3285
Trypanosoma cruzi fatty acid desaturase, putative 0.0055 0.0238 0.4825
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.0489 0.3234
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.002 0.0008 0.0003
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0008 0.005
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.0498 0.0498
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0299 0.0299
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0002 0.0016
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.0296 1
Schistosoma mansoni ap endonuclease 0.002 0.0006 0.0046
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0082 0.2635
Entamoeba histolytica hypothetical protein 0.0074 0.0365 0.3051
Trichomonas vaginalis conserved hypothetical protein 0.0086 0.0442 0.292
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0179 0.1183
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0082 0.0082
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0008 0.005
Schistosoma mansoni hypothetical protein 0.0177 0.1048 0.8615
Trypanosoma cruzi fatty acid desaturase, putative 0.0055 0.0238 0.4825
Brugia malayi hypothetical protein 0.0074 0.0365 0.2414
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0005 0.0005
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0055 0.0238 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0005 0.0038
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0299 0.2457
Treponema pallidum DNA ligase (lig) 0.002 0.0008 1
Entamoeba histolytica hypothetical protein 0.002 0.0008 0.0063
Entamoeba histolytica hypothetical protein 0.0074 0.0365 0.3051
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.0489 0.0489
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0103 0.0683
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0005 0.0005
Brugia malayi Pax transcription activation domain interacting protein 0.002 0.0008 0.005
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0005 0.003
Schistosoma mansoni patched 1 0.0086 0.0442 0.3635
Entamoeba histolytica hypothetical protein 0.0074 0.0365 0.3051
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.002 0.0008 0.0063
Loa Loa (eye worm) hypothetical protein 0.005 0.0209 0.1381
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.0498 0.4092
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0299 0.2457
Schistosoma mansoni hypothetical protein 0.005 0.0209 0.172
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0006 0.0024
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0006 0.0006
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0082 0.0675
Schistosoma mansoni kinase 0.0047 0.0187 0.1539
Brugia malayi Pre-SET motif family protein 0.0031 0.0082 0.0543
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0432 0.2733 0.273
Echinococcus multilocularis beta adrenergic receptor kinase 0.0019 0.0002 0.0002
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.0489 0.0489
Echinococcus multilocularis sterol regulatory element binding protein 0.0086 0.0442 0.0442
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0489 0.3228
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0209 0.1381
Loa Loa (eye worm) hypothetical protein 0.0086 0.0442 0.2925
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.0489 0.4088
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0086 0.0442 0.2925
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.02 0.1196 1
Brugia malayi Pre-SET motif family protein 0.0218 0.1315 0.8702
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0005 0.003
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.002 0.0008 0.0063
Giardia lamblia Kinase, PLK 0.0093 0.0489 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0008 0.005
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0005 0.0005
Echinococcus granulosus Protein patched homolog 1 0.0086 0.0442 0.0442
Brugia malayi CHE-14 protein 0.0086 0.0442 0.2925
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0019 0.0002 0.0013
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.0498 0.4092
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0002 0.0016
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0082 0.0675
Echinococcus granulosus Niemann Pick C1 protein 0.02 0.1196 0.1196
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.0498 0.0498
Brugia malayi Niemann-Pick C1 protein precursor 0.02 0.1196 0.7912
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.0489 1
Mycobacterium ulcerans thymidine phosphorylase 0.1531 1 1
Echinococcus multilocularis nibrin 0.002 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0034 0.0103 0.0683
Schistosoma mansoni hypothetical protein 0.0074 0.0365 0.3
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.0489 0.3234
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0203 0.1216 1
Echinococcus multilocularis replication factor c subunit 1 0.002 0.0008 0.0008
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.0296 0.0296
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0006 0.0024
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0218 0.1315 0.8702
Brugia malayi DKFZp564C0469 protein 0.002 0.0008 0.005
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0082 0.0675
Schistosoma mansoni hypothetical protein 0.0177 0.1048 0.8615
Echinococcus granulosus Niemann Pick C1 protein 0.0285 0.1762 0.1762
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.0296 0.601
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.002 0.0008 0.005
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0008 0.005
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0006 0.0001
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.002 0.0008 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0005 0.0037
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0489 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0006 0.0037
Echinococcus multilocularis Niemann Pick C1 protein 0.02 0.1196 0.1196
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0209 0.1381
Plasmodium falciparum stearoyl-CoA desaturase 0.0055 0.0238 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0006 0.0024
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0005 0.003
Echinococcus granulosus nibrin 0.002 0.0008 0.0008
Echinococcus granulosus dna polymerase kappa 0.0019 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.002 0.0008 0.005
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.002 0.0008 0.005
Loa Loa (eye worm) acyl-CoA desaturase 0.0055 0.0238 0.1576
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0006 0.0024
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.1531 1 1
Echinococcus granulosus expressed protein 0.0366 0.2299 0.2299
Echinococcus multilocularis dna polymerase eta 0.0019 0.0005 0.0005
Echinococcus granulosus sterol regulatory element binding protein 0.0086 0.0442 0.0442
Loa Loa (eye worm) hypothetical protein 0.002 0.0008 0.005
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0796 0.514 0.514
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0019 0.0002 0.0013
Echinococcus multilocularis survival motor neuron protein 1 0.0247 0.1511 0.1511
Trypanosoma cruzi FHA domain containing protein, putative 0.002 0.0008 0.0063
Loa Loa (eye worm) hypothetical protein 0.0031 0.0082 0.0543
Onchocerca volvulus 0.005 0.0209 0.1338
Echinococcus multilocularis expressed protein 0.0366 0.2299 0.2299
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0296 0.0291
Plasmodium vivax replication factor C subunit 1, putative 0.002 0.0008 0.0083
Echinococcus multilocularis protein patched 0.0086 0.0442 0.0442
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0005 0.003
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0299 0.2457
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.0489 0.4019
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0432 0.2733 0.273
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0094 0.0498 0.3293
Trypanosoma brucei fatty acid desaturase, putative 0.0069 0.0334 0.6804
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.0498 0.0498
Loa Loa (eye worm) hypothetical protein 0.02 0.1196 0.7912
Onchocerca volvulus 0.0069 0.0334 0.2167
Echinococcus multilocularis thymidine phosphorylase 0.1531 1 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.0489 0.3194
Trypanosoma cruzi hypothetical protein, conserved 0.002 0.0008 0.0063
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0489 0.3228
Onchocerca volvulus 0.0069 0.0334 0.2167
Schistosoma mansoni ap endonuclease 0.002 0.0006 0.0046
Echinococcus multilocularis geminin 0.0177 0.1048 0.1048

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.6 uM Inhibition of human TP purified from placenta ChEMBL. 16337119
IC50 (binding) = 5.1 uM Inhibition of human TP expressed in V79 cells ChEMBL. 16337119
IC50 (binding) = 5.3 uM Inhibition of Escherichia coli TP ChEMBL. 16337119

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

1 literature reference was collected for this gene.

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