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. Author manuscript; available in PMC: 2018 Apr 1.
Published in final edited form as: Mol Inform. 2016 Dec 21;36(4):10.1002/minf.201600126. doi: 10.1002/minf.201600126

Table 2.

The 66-drug validation set with the measured pIC50 values and the predicted probabilities of being hERG active. The threshold to separate hERG active from inactive drugs is set to 30 µM, or pIC50 of 4.52.

ID Name pIC50 Class Probability ID Name pIC50 Class Probability
38 Nicotine 3.61 N 0.015 46 Quinidine 6.49 P 0.470
32 Levofloxacin 3.04 N 0.017 33 Loratadine 6.77 P 0.513
42 Ofloxacin 2.85 N 0.017 36 Mizolastine 6.36 P 0.523
68 Trimethoprim 3.62 N 0.018 41 Norclozapine 5.35 P 0.531
26 Grepafloxacin 4.30 N 0.025 30 Imipramine 5.47 P 0.545
11 Ciprofloxacin 3.02 N 0.035 47 Risperidone 6.82 P 0.559
49 Sildenafil 5.48 P 0.035 20 Disopyramide 4.04 N 0.581
25 Gatifloxacin 3.89 N 0.037 54 Verapamil 6.85 P 0.595
39 Nifedipine 4.30 N 0.038 51 Terfenadine 6.70 P 0.619
40 Nitrendipine 5.00 P 0.046 9 Chlorpheniramine 4.68 P 0.624
18 Diltiazem 4.76 P 0.047 34 Mesoridazine 6.49 P 0.626
13 Clarithromycin 4.23 N 0.051 19 Diphenhydramine 4.57 P 0.650
63 MDL-74156 5.23 P 0.059 16 Ziprasidone 6.92 P 0.658
66 Olanzapine 6.74 P 0.063 2 Amiodarone 5.00 P 0.660
55 Vesnarinone 5.96 P 0.066 48 Sertindole 8.00 P 0.676
50 Sparfloxacin 4.74 P 0.069 23 E4031 7.70 P 0.704
22 Dolasetron 4.92 P 0.076 59 Droperidol 7.49 P 0.789
15 Cocaine 5.14 P 0.077 28 Haloperidol 7.52 P 0.802
37 Moxifloxacin 3.89 N 0.088 64 Mefloquine 5.25 P 0.825
7 Carvedilol 4.98 P 0.097 21 Dofetilide 8.00 P 0.843
5 Azimilide 5.85 P 0.109 24 Epinastine 4.00 N 0.844
8 Cetirizine 4.52 N 0.133 60 Flecainide 5.41 P 0.845
12 Cisapride 7.40 P 0.283 44 Perhexiline 5.11 P 0.849
14 Clozapine 6.49 P 0.298 58 Desmethylastemizole 9.00 P 0.880
57 Citalopram 5.40 P 0.308 35 Mibefradil 5.84 P 0.897
43 Ondansetron 6.09 P 0.332 6 Bepridil 6.26 P 0.898
65 Norastemizole 7.55 P 0.337 45 Pimozide 7.30 P 0.907
17 Desipramine 5.86 P 0.341 10 Chlorpromazine 5.83 P 0.914
3 Amitriptyline 5.00 P 0.345 53 Thioridazine 6.44 P 0.929
1 Alosetron 5.49 P 0.350 61 Fluoxetine 5.82 P 0.937
67 RP-58866 6.70 P 0.357 4 Astemizole 8.00 P 0.939
52 Terikalant 6.60 P 0.372 27 Halofantrine 6.70 P 0.944
31 Ketoconazole 5.72 P 0.441 29 Ibutilide 8.00 P 0.988