Detailed information for compound 1374463

Basic information

Technical information
  • TDR Targets ID: 1374463
  • Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4 -fluoro-N-(4-propan-2-ylphenyl)benzamide
  • MW: 452.541 | Formula: C25H25FN2O3S
  • H donors: 1 H acceptors: 3 LogP: 4.66 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(c(c1)S(=O)(=O)N1CCc2c(C1)cccc2)F)Nc1ccc(cc1)C(C)C
  • InChi: 1S/C25H25FN2O3S/c1-17(2)18-7-10-22(11-8-18)27-25(29)20-9-12-23(26)24(15-20)32(30,31)28-14-13-19-5-3-4-6-21(19)16-28/h3-12,15,17H,13-14,16H2,1-2H3,(H,27,29)
  • InChiKey: PLLLNFLFRJFHJW-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-isopropylphenyl)benzamide
  • K781-6952
  • NCGC00141887-01
  • Oprea1_266270

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament 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
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin 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
Echinococcus granulosus lamin dm0 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
Loa Loa (eye worm) hypothetical protein 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) hypothetical protein 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
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
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
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein 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
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin 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

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
Echinococcus multilocularis histone deacetylase 6 0.1208 0.9235 0.9233
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0462 0.0404
Leishmania major hypothetical protein, conserved 0.0025 0.006 0.0039
Toxoplasma gondii ubiquitin specific protease 39 isoform 2, putative 0.0025 0.006 0.0039
Trichomonas vaginalis histone deacetylase, putative 0.1306 1 1
Schistosoma mansoni histone deacetylase hda2 0.1233 0.9431 0.9429
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0462 0.0404
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0025 0.006 0.006
Schistosoma mansoni hypothetical protein 0.0082 0.0503 0.0483
Trypanosoma brucei histone deacetylase, putative 0.1208 0.9235 0.923
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0025 0.006 0.006
Plasmodium vivax ubiquitin carboxyl-terminal hydrolase 13, putative 0.0025 0.006 0.0039
Trichomonas vaginalis histone deacetylase, putative 0.1306 1 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 22 0.0025 0.006 0.0039
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0117 0.0117
Plasmodium falciparum histone deacetylase, putative 0.1208 0.9235 0.9233
Leishmania major cathepsin L-like protease 0.0077 0.0462 0.0442
Leishmania major hypothetical protein, conserved 0.0025 0.006 0.0039
Echinococcus granulosus histone deacetylase 6 0.1208 0.9235 0.9233
Schistosoma mansoni hypothetical protein 0.0038 0.016 0.0139
Brugia malayi Cathepsin L-like precursor 0.002 0.0022 0.0022
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 22 0.0025 0.006 0.0039
Brugia malayi histone deacetylase 1 (HD1) 0.1306 1 1
Echinococcus granulosus histone deacetylase 3 0.1306 1 1
Leishmania major histone deacetylase, putative 0.1306 1 1
Trypanosoma cruzi Ring finger domain/Zn-finger in ubiquitin-hydrolases and other protein, putative 0.0025 0.006 0.0039
Echinococcus granulosus histone deacetylase 0.1208 0.9235 0.9233
Echinococcus multilocularis BRCA1 associated protein 0.0025 0.006 0.0039
Loa Loa (eye worm) histone deacetylase 1 0.1306 1 1
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0025 0.006 0.006
Echinococcus multilocularis u4:u6.u5 tri snrnp associated protein 2 0.0025 0.006 0.0039
Loa Loa (eye worm) fibroinase 0.002 0.0022 0.0022
Brugia malayi Cathepsin L-like precursor 0.002 0.0022 0.0022
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1306 1 1
Brugia malayi Papain family cysteine protease containing protein 0.002 0.0022 0.0022
Leishmania major histone deacetylase, putative 0.1306 1 1
Leishmania major histone deacetylase, putative 0.1208 0.9235 0.9233
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.0799 0.0799
Toxoplasma gondii histone deacetylase HDAC5 0.06 0.4516 0.4504
Loa Loa (eye worm) hypothetical protein 0.0082 0.0503 0.0503
Toxoplasma gondii UBA/TS-N domain-containing protein 0.0025 0.006 0.0039
Echinococcus multilocularis musashi 0.0033 0.0117 0.0096
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0462 0.0404
Schistosoma mansoni family C19 non-peptidase homologue (C19 family) 0.0025 0.006 0.0039
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0025 0.006 0.006
Plasmodium vivax histone deacetylase 2, putative 0.1208 0.9235 0.9233
Schistosoma mansoni lamin 0.0033 0.0117 0.0096
Echinococcus granulosus histone deacetylase 7 0.1208 0.9235 0.9233
Plasmodium vivax histone deacetylase 1, putative 0.1306 1 1
Brugia malayi Cathepsin L-like precursor 0.002 0.0022 0.0022
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0462 0.0404
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.002 0.0022 0.0022
Plasmodium vivax histone deacetylase, putative 0.06 0.4516 0.4504
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 5 0.0025 0.006 0.0039
Trypanosoma cruzi cysteine peptidase, putative 0.0077 0.0462 0.0442
Schistosoma mansoni brca1-associated protein (brap2) 0.0025 0.006 0.0039
Trichomonas vaginalis histone deacetylase, putative 0.1306 1 1
Echinococcus granulosus histone deacetylase 8 0.06 0.4516 0.4504
Trichomonas vaginalis histone deacetylase, putative 0.1306 1 1
Trypanosoma cruzi Ring finger domain/Zn-finger in ubiquitin-hydrolases and other protein, putative 0.0025 0.006 0.0039
Loa Loa (eye worm) hypothetical protein 0.012 0.0799 0.0799
Echinococcus multilocularis histone deacetylase 6 0.1233 0.9431 0.9429
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0025 0.006 0.0039
Echinococcus granulosus BRCA1 associated protein 0.0025 0.006 0.0039
Brugia malayi Histone deacetylase family protein 0.1208 0.9235 0.9235
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1306 1 1
Plasmodium vivax U4/U6.U5 tri-snRNP-associated protein 2, putative 0.0025 0.006 0.0039
Loa Loa (eye worm) hypothetical protein 0.0038 0.016 0.016
Echinococcus granulosus lamin dm0 0.0033 0.0117 0.0096
Schistosoma mansoni brca1-associated protein (brap2) 0.0025 0.006 0.0039
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0038 0.016 0.0139
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0462 0.0404
Echinococcus multilocularis histone deacetylase 8 0.06 0.4516 0.4504
Entamoeba histolytica histone deacetylase, putative 0.1306 1 1
Schistosoma mansoni histone deacetylase hda2 0.06 0.4516 0.4504
Brugia malayi BRCA1-associated protein 2 containing protein 0.0025 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0033 0.0117 0.0117
Brugia malayi Cathepsin L-like precursor 0.002 0.0022 0.0022
Schistosoma mansoni histone deacetylase 1 2 3 0.06 0.4516 0.4504
Schistosoma mansoni histone deacetylase 4 5 0.1208 0.9235 0.9233
Loa Loa (eye worm) papain family cysteine protease containing protein 0.002 0.0022 0.0022
Loa Loa (eye worm) ctsf protein 0.002 0.0022 0.0022
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0025 0.006 0.0039
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0025 0.006 0.006
Schistosoma mansoni histone deacetylase 0.1306 1 1
Echinococcus granulosus u4:u6.u5 tri snrnp associated protein 2 0.0025 0.006 0.0039
Trichomonas vaginalis histone deacetylase, putative 0.1306 1 1
Trypanosoma brucei histone deacetylase 2 0.06 0.4516 0.4483
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0462 0.0404
Echinococcus multilocularis lamin dm0 0.0033 0.0117 0.0096
Trypanosoma cruzi cysteine peptidase, putative 0.0077 0.0462 0.0442
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0038 0.016 0.0139
Loa Loa (eye worm) histone deacetylase 7A 0.1208 0.9235 0.9235
Echinococcus granulosus histone deacetylase 6 0.1208 0.9235 0.9233
Echinococcus multilocularis histone deacetylase 0.1208 0.9235 0.9233
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.0799 0.0799
Trypanosoma cruzi histone deacetylase, putative 0.06 0.4516 0.4504
Brugia malayi histone deacetylase 11 0.06 0.4516 0.4516
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase 5, putative 0.0025 0.006 0.0039
Trypanosoma cruzi histone deacetylase, putative 0.1208 0.9235 0.9233
Onchocerca volvulus Histone deacetylase 10 homolog 0.06 0.4516 1
Leishmania major cathepsin L-like protease 0.0077 0.0462 0.0442
Trypanosoma cruzi histone deacetylase 1, putative 0.1306 1 1
Echinococcus granulosus histone deacetylase 6 0.1233 0.9431 0.9429
Echinococcus multilocularis GPCR, family 2 0.0038 0.016 0.0139
Loa Loa (eye worm) cysteine protease 0.002 0.0022 0.0022
Schistosoma mansoni histone deacetylase 0.1306 1 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0025 0.006 0.0039
Loa Loa (eye worm) latrophilin receptor protein 2 0.0038 0.016 0.016
Loa Loa (eye worm) histone deacetylase 3 0.1306 1 1
Giardia lamblia Histone deacetylase 0.1306 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0462 0.0404
Plasmodium falciparum ubiquitin carboxyl-terminal hydrolase, putative 0.0025 0.006 0.0039
Loa Loa (eye worm) hypothetical protein 0.0633 0.4779 0.4779
Schistosoma mansoni hypothetical protein 0.0038 0.016 0.0139
Toxoplasma gondii Zn-finger in ubiquitin-hydrolases domain-containing protein 0.0025 0.006 0.0039
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0025 0.006 0.0039
Echinococcus granulosus histone deacetylase 1 0.1306 1 1
Trypanosoma brucei histone deacetylase 3 0.1208 0.9235 0.923
Trichomonas vaginalis BRCA1-associated protein, putative 0.0025 0.006 0.0039
Toxoplasma gondii histone deacetylase HDAC4 0.06 0.4516 0.4504
Plasmodium vivax histone deacetylase, putative 0.1208 0.9235 0.9233
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.007 0.041 0.039
Loa Loa (eye worm) hypothetical protein 0.0032 0.0113 0.0113
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0025 0.006 0.0039
Trypanosoma cruzi histone deacetylase 1, putative 0.1306 1 1
Echinococcus multilocularis lamin 0.0033 0.0117 0.0096
Brugia malayi intermediate filament protein 0.0033 0.0117 0.0117
Loa Loa (eye worm) ubiquitin specific peptidase 39 0.0025 0.006 0.006
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0025 0.006 0.0039
Trypanosoma cruzi Zn-finger in ubiquitin-hydrolases and other protein, putative 0.0025 0.006 0.0039
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0462 0.0404
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0462 0.0404
Schistosoma mansoni hypothetical protein 0.0038 0.016 0.0139
Loa Loa (eye worm) histone deacetylase 11 0.06 0.4516 0.4516
Trypanosoma cruzi major cysteine proteinase, putative 0.0061 0.0334 0.0314
Schistosoma mansoni lamin 0.0033 0.0117 0.0096
Leishmania major histone deacetylase, putative 0.1208 0.9235 0.9233
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0025 0.006 0.0039
Schistosoma mansoni intermediate filament proteins 0.0033 0.0117 0.0096
Trypanosoma cruzi histone deacetylase, putative 0.06 0.4516 0.4504
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0025 0.006 0.0039
Loa Loa (eye worm) hypothetical protein 0.1306 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.1306 1 1
Onchocerca volvulus 0.0033 0.0117 0.0213
Schistosoma mansoni hypothetical protein 0.0038 0.016 0.0139
Loa Loa (eye worm) hypothetical protein 0.0608 0.4584 0.4584
Loa Loa (eye worm) BRCA1-associated protein 2 containing protein 0.0025 0.006 0.006
Schistosoma mansoni ubiquitin-specific peptidase 44 (C19 family) 0.0025 0.006 0.0039
Onchocerca volvulus Uncharacterized RING finger protein homolog 0.0025 0.006 0.0087
Echinococcus granulosus GPCR family 2 0.0038 0.016 0.0139
Trypanosoma brucei histone deacetylase 4 0.1208 0.9235 0.923
Echinococcus granulosus lamin 0.0033 0.0117 0.0096
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0117 0.0117
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0025 0.006 0.0039
Echinococcus multilocularis histone deacetylase 7 0.1208 0.9235 0.9233
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1306 1 1
Leishmania major cathepsin L-like protease 0.0077 0.0462 0.0442
Echinococcus multilocularis histone deacetylase 6 0.1208 0.9235 0.9233
Brugia malayi Latrophilin receptor protein 2 0.0038 0.016 0.016
Trichomonas vaginalis histone deacetylase, putative 0.1306 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0462 0.0404
Brugia malayi Cathepsin L-like precursor 0.002 0.0022 0.0022
Trypanosoma cruzi cruzipain precursor, putative 0.0077 0.0462 0.0442
Trypanosoma cruzi cysteine peptidase, putative 0.0077 0.0462 0.0442
Trichomonas vaginalis brca1-associated protein, putative 0.0025 0.006 0.0039
Brugia malayi Cathepsin L-like precursor 0.002 0.0022 0.0022
Plasmodium falciparum histone deacetylase 1 0.1306 1 1
Brugia malayi Histone deacetylase 1 0.1306 1 1
Plasmodium falciparum histone deacetylase 2 0.1208 0.9235 0.9233
Plasmodium falciparum ubiquitin carboxyl-terminal hydrolase 13, putative 0.0025 0.006 0.0039
Schistosoma mansoni ubiquitin-specific peptidase 5 (C19 family) 0.0025 0.006 0.0039
Toxoplasma gondii histone deacetylase HDAC3 0.1306 1 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0025 0.006 0.006
Schistosoma mansoni histone deacetylase 4 5 0.1208 0.9235 0.9233
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.0799 0.0799
Loa Loa (eye worm) hypothetical protein 0.06 0.4516 0.4516
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0038 0.016 0.016
Echinococcus multilocularis histone deacetylase 1 0.1306 1 1
Echinococcus multilocularis histone deacetylase 3 0.1306 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0038 0.016 0.0139
Loa Loa (eye worm) histone deacetylase 0.1208 0.9235 0.9235
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0462 0.0404
Trypanosoma cruzi histone deacetylase, putative 0.1208 0.9235 0.9233
Toxoplasma gondii histone deacetylase HDAC1 0.1208 0.9235 0.9233
Plasmodium vivax hypothetical protein, conserved 0.0025 0.006 0.0039
Trypanosoma brucei histone deacetylase 1 0.1306 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.0503 0.0503
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0117 0.0117
Echinococcus granulosus intermediate filament protein 0.0033 0.0117 0.0096
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.016 0.0139
Trypanosoma cruzi histone deacetylase, putative 0.1208 0.9235 0.9233
Plasmodium falciparum U4/U6.U5 tri-snRNP-associated protein 2, putative 0.0025 0.006 0.0039
Brugia malayi Histone deacetylase family protein 0.1208 0.9235 0.9235
Onchocerca volvulus 0.0033 0.0117 0.0213
Loa Loa (eye worm) hypothetical protein 0.002 0.0022 0.0022

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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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