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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