Detailed information for compound 982297

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.444 | Formula: C21H17N3O2S
  • H donors: 2 H acceptors: 3 LogP: 3.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C(=O)C(=C1N[C@@H](c1ccccc1)C)Nc1ccnc(c1)c1cscc1
  • InChi: 1S/C21H17N3O2S/c1-13(14-5-3-2-4-6-14)23-18-19(21(26)20(18)25)24-16-7-9-22-17(11-16)15-8-10-27-12-15/h2-13,23H,1H3,(H,22,24)/t13-/m1/s1
  • InChiKey: IHKOUBVQGUHCQJ-CYBMUJFWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aurora kinase B Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase-activated protein kinase 2 Starlite/ChEMBL References
Homo sapiens FYN proto-oncogene, Src family tyrosine kinase Starlite/ChEMBL References
Homo sapiens casein kinase 1, gamma 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Candida albicans second casein kinase I-like orf Get druggable targets OG5_128520 All targets in OG5_128520
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi protein-tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi aurora B kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Srms Get druggable targets OG5_127750 All targets in OG5_127750
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans hypothetical protein Get druggable targets OG5_128520 All targets in OG5_128520
Candida albicans casein kinase I-like orf Get druggable targets OG5_128520 All targets in OG5_128520
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania donovani Aurora I-related kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Serine/threonine-protein kinase 12, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi map kinase activated protein kinase protein 2 Get druggable targets OG5_131483 All targets in OG5_131483
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi serine/threonine-protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K08850 aurora kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Neospora caninum hypothetical protein Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_128520 All targets in OG5_128520
Plasmodium knowlesi serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) casein kinase Get druggable targets OG5_128520 All targets in OG5_128520
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Plasmodium vivax serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K05703 proto-oncogene tyrosine-protein kinase Fyn, putative Get druggable targets OG5_127750 All targets in OG5_127750
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Lyn Get druggable targets OG5_127750 All targets in OG5_127750
Toxoplasma gondii aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis casein kinase I gamma Get druggable targets OG5_128520 All targets in OG5_128520
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_128520 All targets in OG5_128520
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase Yrk, putative Get druggable targets OG5_127750 All targets in OG5_127750
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Candida albicans similar to headcase protein Get druggable targets OG5_128520 All targets in OG5_128520
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Trypanosoma brucei aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania major protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K08892 fyn-related kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus multilocularis tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Plasmodium falciparum serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus casein kinase I gamma Get druggable targets OG5_128520 All targets in OG5_128520
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K08958 casein kinase 1, gamma, putative Get druggable targets OG5_128520 All targets in OG5_128520
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Candida albicans similar to headcase protein Get druggable targets OG5_128520 All targets in OG5_128520
Echinococcus granulosus tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_128520 All targets in OG5_128520
Echinococcus granulosus aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) protein kinase domain-containing protein Get druggable targets OG5_128520 All targets in OG5_128520
Plasmodium berghei serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase , putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii putative protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FGR, putative Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative Get druggable targets OG5_131483 All targets in OG5_131483
Candida albicans second casein kinase I-like orf Get druggable targets OG5_128520 All targets in OG5_128520
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 aurora kinase B 303 aa 299 aa 22.1 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase-activated protein kinase 2 370 aa 303 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus tyrosine protein kinase Lyn 0.0047 0.1931 0.1813
Schistosoma mansoni tyrosine kinase 0.0045 0.1861 0.1742
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0041 0.1653 0.1531
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.1861 0.1742
Entamoeba histolytica protein kinase domain containing protein 0.0069 0.2971 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0041 0.1653 0.1531
Brugia malayi Protein kinase domain containing protein 0.0074 0.3188 0.3088
Schistosoma mansoni tyrosine kinase 0.001 0.0204 0.0061
Loa Loa (eye worm) AUR protein kinase 0.0069 0.2971 0.2869
Plasmodium falciparum serine/threonine protein kinase, putative 0.0069 0.2971 0.5
Loa Loa (eye worm) AUR protein kinase 0.0069 0.2971 0.2869
Echinococcus multilocularis c src tyrosine kinase 0.001 0.0204 0.0061
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0045 0.1861 0.1742
Onchocerca volvulus 0.0006 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.1653 0.1531
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0045 0.1861 0.1742
Schistosoma mansoni protein kinase 0.0069 0.2971 0.2869
Leishmania major protein kinase, putative 0.0069 0.2971 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0218 1 1
Schistosoma mansoni tyrosine kinase 0.0045 0.1861 0.1742
Entamoeba histolytica protein kinase, putative 0.0069 0.2971 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.1861 0.1742
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0069 0.2971 1
Loa Loa (eye worm) TK protein kinase 0.0041 0.1653 0.1531
Loa Loa (eye worm) AUR protein kinase 0.0069 0.2971 0.2869
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.1861 0.1742
Brugia malayi protein-tyrosine kinase 0.0041 0.1653 0.1531
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0045 0.1861 0.1742
Entamoeba histolytica protein kinase, putative 0.0036 0.1439 0.4833
Brugia malayi SRC-1 0.0045 0.1861 0.1742
Loa Loa (eye worm) TK protein kinase 0.0036 0.1439 0.1314
Schistosoma mansoni tyrosine kinase 0.001 0.0204 0.0061
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0069 0.2971 0.5
Brugia malayi serine/threonine-protein kinase 6 0.0069 0.2971 0.2869
Echinococcus granulosus tyrosine protein kinase Src64B 0.0045 0.1861 0.1742
Entamoeba histolytica protein kinase, putative 0.0069 0.2971 1
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.0204 0.0061
Trichomonas vaginalis AGC family protein kinase 0.0069 0.2971 0.5
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0069 0.2971 1
Brugia malayi serine/threonine kinase 12 0.0069 0.2971 0.2869
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.0204 0.0061
Echinococcus granulosus tyrosine kinase 0.0041 0.1653 0.1531
Trichomonas vaginalis AGC family protein kinase 0.0069 0.2971 0.5
Entamoeba histolytica protein kinase , putative 0.0069 0.2971 1
Echinococcus multilocularis aurora kinase A 0.0069 0.2971 0.2869
Echinococcus multilocularis casein kinase I gamma 0.0074 0.3188 0.3088
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.1861 0.1742
Echinococcus granulosus tyrosine protein kinase HCK 0.0036 0.1439 0.1314
Echinococcus multilocularis tyrosine protein kinase Srms 0.0041 0.1653 0.1531
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0218 1 1
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0218 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.1861 0.1742
Echinococcus granulosus casein kinase I gamma 0.0074 0.3188 0.3088
Loa Loa (eye worm) SRC-1 0.0045 0.1861 0.1742
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.0204 0.0061
Trypanosoma brucei aurora B kinase 0.0069 0.2971 0.5
Trichomonas vaginalis AGC family protein kinase 0.0069 0.2971 0.5
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0218 1 1
Echinococcus granulosus aurora kinase A 0.0069 0.2971 0.2869
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.1861 0.1742
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.1593 0.147
Echinococcus multilocularis tyrosine protein kinase Blk 0.0041 0.1653 0.1531
Toxoplasma gondii aurora kinase 0.0069 0.2971 0.5
Trypanosoma cruzi aurora B kinase, putative 0.0069 0.2971 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0045 0.1861 0.1742
Loa Loa (eye worm) protein kinase domain-containing protein 0.0074 0.3188 0.3088
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.0204 0.0061
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0069 0.2971 1
Loa Loa (eye worm) casein kinase 0.0072 0.3118 0.3017
Giardia lamblia Aurora kinase 0.0069 0.2971 0.5
Echinococcus granulosus c src tyrosine kinase 0.001 0.0204 0.0061
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0045 0.1861 0.1742
Brugia malayi serine/threonine protein kinase 6 0.0069 0.2971 0.2869
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0069 0.2971 0.2869
Echinococcus multilocularis tyrosine protein kinase HCK 0.0036 0.1439 0.1314
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0045 0.1861 0.1742
Echinococcus granulosus tyrosine protein kinase Src42A 0.0045 0.1861 0.1742
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.1593 0.147
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.0204 0.0061
Schistosoma mansoni serine/threonine protein kinase 0.0069 0.2971 0.2869
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0045 0.1861 0.1742
Schistosoma mansoni serine/threonine protein kinase 0.0074 0.3188 0.3088
Trichomonas vaginalis AGC family protein kinase 0.0069 0.2971 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0045 0.1861 0.1742
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0069 0.2971 0.2869

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.4 uM Inhibition of human recombinant MK2 ChEMBL. 19364658
IC50 (binding) = 10.8 uM Inhibition of Aurora B ChEMBL. 19364658
IC50 (binding) = 11.6 uM Inhibition of CK1-gamma1 ChEMBL. 19364658
IC50 (binding) = 15.3 uM Inhibition of FYN ChEMBL. 19364658
IC50 (binding) = 36.2 uM Inhibition of PDGFRalpha ChEMBL. 19364658
IC50 (binding) > 50 uM Inhibition of ERK2 ChEMBL. 19364658
IC50 (binding) > 50 uM Inhibition of IKKalpha ChEMBL. 19364658
IC50 (binding) > 50 uM Inhibition of p38alpha ChEMBL. 19364658
IC50 (binding) > 50 uM Inhibition of PKCalpha ChEMBL. 19364658
IC50 (binding) > 50 uM Inhibition of ROCK1 ChEMBL. 19364658
IC50 (binding) > 50 uM Inhibition of RSK1 ChEMBL. 19364658
IC50 (binding) > 50 uM Inhibition of SRC ChEMBL. 19364658

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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