Table 2.
Drug-hERG binding parameters for the 12 CiPA training compounds.
| log10(Kmax) | log10(EC50n) | log10(Kmax/EC50n) | |
|---|---|---|---|
| Dofetilide | 1.5453 [0.9209, 6.8153] | 2.3357 [1.7982, 7.5726] | −0.7905 [−1.0125, −0.6304] |
| Bepridil | 6.7477 [5.4278, 7.1407] | 8.1679 [6.803, 8.5243] | −1.4202 [−1.7124, −1.1736] |
| Sotalol | 4.9831 [0.8193, 5.4306] | 8.5861 [4.965, 8.9975] | −3.6029 [−4.5017, −3.1522] |
| Quinidine | 2.4404 [1.1871, 6.4189] | 4.731 [3.6678, 8.7601] | −2.2906 [−2.7484, −2.0986] |
| Cisapride | 1.0095 [0.839, 1.6553] | 1.6265 [1.4211, 2.2125] | −0.6171 [−0.9699, −0.4154] |
| Terfenadine | 5.0095 [1.2953, 6.2265] | 5.6123 [1.8881, 6.8917] | −0.6028 [−0.7791, −0.4311] |
| Ondansetron | 5.2355 [1.5791, 6.3269] | 7.718 [4.341, 8.7997] | −2.4825 [−2.7992, −2.2702] |
| Chlorpromazine | 5.1984 [4.696, 6.5012] | 7.6386 [7.0863, 8.9725] | −2.4402 [−2.7268, −2.2162] |
| Verapamil | 6.2289 [1.5379, 6.803] | 8.5258 [4.1385, 8.9922] | −2.2969 [−2.9551, −1.7767] |
| Ranolazine | 1.723 [1.3627, 5.6536] | 5.1553 [4.8122, 8.7298] | −3.4324 [−4.0139, −2.9363] |
| Mexiletine | 1.1761 [1.0208, 1.497] | 5.8591 [5.3159, 6.5914] | −4.683 [−5.5154, −3.9582] |
| Diltiazem | 5.2613 [1.6549, 5.6663] | 8.8246 [5.7087, 8.9997] | −3.5634 [−4.1562, −3.223] |
| n | log10(Ku) | Vhalftrap | |
| Dofetilide | 1.08 [0.9527, 1.467] | −4.7409 [−4.9767, −4.6633] | −1 [−26.01, −1] |
| Bepridil | 0.9374 [0.8227, 1.074] | −3.7647 [−3.8713, −3.671] | −61.34 [−72.94, −18.36] |
| Sotalol | 0.7513 [0.6594, 0.955] | −1.6527 [−2.0183, −0.4512] | −51.5 [−74.62, −7.756] |
| Quinidine | 0.8488 [0.7775, 1.028] | −2.3869 [−2.3649, −1.7435] | −61.35 [−72.31, −5.445] |
| Cisapride | 0.9615 [0.5928, 1.372] | −3.3808 [−3.4836, −3.2553] | −167.4 [−190.3, −156.5] |
| Terfenadine | 0.6502 [0.5033, 0.7918] | −4.1086 [−4.2938, −4.0023] | −81.63 [−155, −73.87] |
| Ondansetron | 0.891 [0.83, 1.002] | −1.6338 [−1.7335, −1.3971] | −82.2 [−88.69, −77.64] |
| Chlorpromazine | 0.8871 [0.8006, 0.9916] | −1.3306 [−1.7312, −0.7396] | −14.45 [−66.29, −2.865] |
| Verapamil | 1.043 [0.832, 1.317] | −3.088 [−3.1708, −2.6366] | −97.08 [−192, −85.3] |
| Ranolazine | 0.9532 [0.8248, 1.106] | −1.6914 [−1.914, −0.0004] | −94.99 [−176.4, −81.16] |
| Mexiletine | 1.139 [0.956, 1.34] | −1.1479 [−1.4011, −0.016] | −87.51 [−164.8, −77.68] |
| Diltiazem | 0.9382 [0.8612, 1.086] | −0.5498 [−1.0751, 0] | −90.65 [−180.3, −81.18] |
The optimal values are shown with 95% CIs obtained with bootstrapping. Units are as follows: Kmax (unitless), Ku (ms−1), EC50 (nM), n (unitless), and Vhalftrap (mV).