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Table 7 The 10 top-ranked compounds as drug targets for ALK, EGLN3, and NUAK1.

From: Genes associated with genotype-specific DNA methylation in squamous cell carcinoma as candidate drug targets

DrugBank ID Compound name Representative target cancer genes
  ALK  
DB01933 7-Hydroxystaurosporine PDK1
DB08700 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy] ALK, c-MET, LCK,
  -5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine TRKA, TRKB, TIE2, ABL
DB04651 BIOTINOL-5-AMP --
DB02491 4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N FGFR2
  -[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine  
DB07006 9-HYDROXY-6-(3-HYDROXYPROPYL)-4 WEE1
  -(2-METHOXYPHENYL)PYRROLO[3,4-C]  
  CARBAZOLE-1,3(2H,6H)-DIONE  
DB02010 Staurosporine ITK, SYK, MAPKAPK2, GSK3,
   CSK, CDK, PIK3CG, ZAP-70
DB02654 6-Hydroxy-Flavin-Adenine Dinucleotide --
DB07460 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN ALK, PTK2
  -4-YLPHENYL)AMINO]PYRIMIDIN-4  
  -YL}AMINO)-N-METHYLBENZAMIDE  
DB07186 4-(4-METHYLPIPERAZIN-1-YL)-N-[5 AURKA, PLK1
  -(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO  
  [3,4-C]PYRAZOL-3-YL]BENZAMIDE  
DB03247 Riboflavin Monophosphate RPS6KA4, POR(P450), SGK1,
   NOS1, DPYD, DHODH
  EGLN3 (with Fe)  
DB03702 2-[4-[[(S)-1-[[(S)-2-[[(Rs)-3,3,3-Trifluoro-1-Isopropyl-2 CELA1
  -Oxopropyl]Aminocarbonyl]Pyrrolidin-1-Yl-]Carbonyl]-2  
  -Methylpropyl]Aminocarbonyl]Benzoylamino]Acetic Acid  
DB04761 PYRIMIDINE-4,6-DICARBOXYLIC ACID MMP13
  BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]  
DB08687 N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL) EGLN1, PHD2
  CARBONYL]GLYCINE  
DB08131 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H thyA
  -PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]  
  -BENZOYLAMINO}-3-METHYL-BUTYRIC ACID  
DB02718 5-Formyl-6-Hydrofolic Acid --
DB02015 Dihydrofolic Acid --
DB02031 (6s)-5,6,7,8-Tetrahydrofolate NOS1, thyA
DB04760 PYRIMIDINE-4,6-DICARBOXYLIC ACID MMP13
  BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)  
DB04759 PYRIMIDINE-4,6-DICARBOXYLIC ACID MMP13
  BIS-(3-METHYL-BENZYLAMIDE)  
DB07112 N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL) EGLN1, PHD2
  CARBONYL]GLYCINE  
  EGLN3 (without Fe)  
DB08687 N-[(1-CHLORO-4-HYDROXYISOQUINOLIN EGLN1, PHD2, HIF1A
  -3-YL)CARBONYL]GLYCINE  
DB03702 already listed in EGLN3 (with Fe)  
DB04759 already listed in EGLN3 (with Fe)  
DB03625 5,10-Dideazatetrahydrofolic Acid GARFTase
DB04760 already listed in EGLN3 (with Fe)  
DB07112 already listed in EGLN3 (with Fe)  
DB02015 already listed in EGLN3 (with Fe)  
DB03541 10-Propargyl-5,8-Dideazafolic Acid TYMS, DHFR
DB00158 Folic Acid --
DB04761 already listed in EGLN3 (with Fe)  
  NUAK1  
DB08053 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H CSF1R and others
  -pyrazolo[3,4-d]pyrimidin-4-amine  
DB08052 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl) CSF1R and others
  -1H-pyrazolo[3,4-d]pyrimidin-4-amine  
DB08054 1-(1-methylethyl)-3-quinolin-6-yl-1H CSF1R and others
  -pyrazolo[3,4-d]pyrimidin-4-amine  
DB07563 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl) CTSK
  benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine  
DB08035 1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL) AR
  -1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE  
DB04463 3-(4-Amino-1-Tert-Butyl-1h-Pyrazolo[3,4-D] CBR1
  Pyrimidin-3-Yl)Phenol  
DB08300 1-methyl-3-naphthalen-2-yl-1H-pyrazolo CSF1R and others
  [3,4-d]pyrimidin-4-amine  
DB01809 1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo PKD1 and others
  [3,4-D]Pyrimidin-4-Ylamine  
DB08461 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D] AR
  PYRIMIDIN-3-YL)METHYL]PHENOL  
DB08699 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo CAMK2G
  [3,4-d]pyrimidin-4-amine  
  1. The compounds were ranked based on FPAScores averaged over three independent trials and their representative target cancer genes. For the full lists of ranked compounds and a detailed discussion of the target cancer genes listed here, see Additional files 7 and 8, respectively. ALK and EGLN1, a paralog of EGLN3, are in bold letters. "―" indicates that no known cancer-associated genes are targeted by these compounds.