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Table 1 Roche optimized off-target panel (50 targets) arranged in a descending order according to total number of compounds screened per target

From: Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules

Target name Gene symbol Target family Compounds screened Positives Hit percent
Adenosine A3 ADORA3 GPCR 2834 832 29.35
Dopamine D2 short DRD2 GPCR 2606 346 13.27
Mu-type opioid OPRM1 GPCR 2573 364 14.14
Muscarinic M1 CHRM1 GPCR 2533 916 36.16
Seritonin 5-HT2A HTR2A GPCR 2391 526 21.99
Adenosine A1 ADORA1 GPCRS 2378 102 4.28
NE transporter SLC6A2 Transporters 2360 393 16.65
Seritonin 5-HT2B 5-HT2B GPCR 2316 823 35.53
Dopamine D1 DRD1 GPCR 2301 241 10.47
Seritonin -5HT1A HTR1A GPCR 2290 290 12.66
Histamine H1 HRH1 GPCR 2286 214 9.36
Muscarinic M2 CHRM2 GPCR 2253 513 22.76
Adrenergic β1 ADRB1 GPCR 2252 60 2.66
Acetylcholineesterase ACHE Other-enzymes 2245 418 18.61
5HT transporter SLC6A4 Transporters 2241 799 35.65
GABA A (Cl − channel receptor) GABRA1(CL-) Ion-channel 2238 448 20.01
Adrenergic α1A ADRA1A GPCR 2210 380 17.19
Monoamine oxidase MAOA Other-enzymes 2204 20 0.90
Seritonin 5-HT3 5-HT3 Ion-channel 2130 50 2.34
HIV-1 Protease HIV1-PR* Other-enzymes 2110 46 2.18
Adrenergic α2A ADRA2A GPCR 2020 196 9.70
Adrenergic β2 ADRB2 GPCR 1973 76 3.85
PPARgamma PPARG Nuclear receptor 1955 194 9.92
Ca2 + channel (Diltiazem site) CACNA1C Ion-channel 1942 473 24.35
Nicotinic muscle-type CHRNA1 Ion-channel 1899 173 9.11
Prostaglandin F PTGFR GPCR 1897 73 3.84
Histamine H3 HRH3 GPCR 1864 215 11.53
Xanthine oxidase XDH* Other-enzymes 1831 49 2.67
Glucocorticoid NR3C1 Nuclear-receptor 1816 76 4.18
Cyclooxygenase 2 PTGS2 Other-enzymes 1799 192 10.67
Choleystokinin 1 CCKAR GPCR 1792 139 7.75
Matrix metallopeptidase 9 MMP9 Other-enzymes 1787 38 2.12
Angiotensin receptor II AGTR1 GPCR 1762 45 2.55
GABA-A (Benzodiazepene site) GABRA1(Benzo) Ion-channel 1645 329 20
Histamine H2 HRH2 GPCR 1644 123 7.48
Cannabinoid CB1 CNR1 GPCR 1609 67 4.16
Phosphodiesterase 3B PDE3B Other-enzymes 1563 66 4.22
ZAP70 Kinase ZAP70 Kinases 1484 25 1.68
CDK2 Kinase CDK2 Kinases 1465 61 4.16
GSK3 beta GSK3B Kinases 1394 65 4.66
Estrogen alpha ESR1 Nuclear-receptor 1389 7 0.50
ABL1 Kinase ABL1 Kinases 1328 236 17.77
GSK3 alpha GSK3A Kinases 1285 97 7.54
Androgen AR Nuclear-receptor 1234 86 6.96
Glutamate (PCP) PCP* Ion-channel 1187 6 0.50
Glycine receptor (Strychnine insensitive) Glycine* Ion-channel 1145 2 0.17
Nicotinic neuronal-type (alpha-BGTX insens.) CHRNA4 Ion-channel 951 9 0.94
Angiotensin converting enzyme ACE2 Other-enzymes 832 58 6.97
Kappa-type opioid OPRK1 GPCR 428 89 20.79
Phosphodiesterase 4D2 PDE4D2 Other-enzymes 133 15 11.27
  1. *Abbreviations for the targets and not gene symbols