QSAR-based prediction and comparison with observed values in the inhibition of ABCG2-mediated methotrexate transport and ClogP
Test Compounds | Descriptor and Score | Inhibition | ClogP | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| H121 | D023 | M240 | OH | M531 | J2 | H481 | RS4 | Const. | Predicted | Observed | ||||||||||||
| % | ||||||||||||||||||||||
| A-1 | Dopamine | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 1 | 13.48 | 0 | 0.169 | |||||||||
| A-2 | Epinephrine | 0 | 0 | 0 | 3 | 1 | 1 | 1 | 0 | 1 | -5.75 | 0 | -0.684 | |||||||||
| A-3 | Norepinephrine | 0 | 0 | 0 | 3 | 1 | 1 | 1 | 0 | 1 | -5.75 | 0 | -0.989 | |||||||||
| A-4 | GABA | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1.74 | 0 | -2.764 | |||||||||
| A-5 | Glutamic acid | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1.74 | 0 | -2.694 | |||||||||
| A-6 | Glycine | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1.74 | 0 | -3.210 | |||||||||
| A-7 | Histamine | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1.74 | 0 | -0.968 | |||||||||
| A-8 | Melatonin | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1.74 | 4.3 | 1.030 | |||||||||
| A-9 | Serotonin | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 14.14 | 0 | 0.756 | |||||||||
| B-1 | Bepridil | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1.74 | 20.7 | 6.200 | |||||||||
| B-2 | Diltiazem | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 8.67 | 12.5 | 3.647 | |||||||||
| B-3 | Fendiline | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1.74 | 0 | 5.733 | |||||||||
| B-4 | Nifedipine | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 30.64 | 28.6 | 3.125 | |||||||||
| B-5 | Nicardipine | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 43.70 | 47.1 | 5.230 | |||||||||
| B-6 | Prenylamine | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1.74 | 0 | 5.802 | |||||||||
| B-7 | Verapamil | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1.74 | 11.6 | 4.466 | |||||||||
| C-1 | Nicorandil | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1.74 | 0 | -1.801 | |||||||||
| C-2 | Pinacidil | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1.74 | 0 | 1.909 | |||||||||
| E-1 | Acetylsalicylic acid | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 8.67 | 0 | 1.024 | |||||||||
| E-2 | Acemetacin | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 30.64 | 45.9 | 4.198 | |||||||||
| E-3 | Indomethacin | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 10.65 | 0 | 4.180 | |||||||||
| E-4 | Ibuprofen | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 10.65 | 9.6 | 3.679 | |||||||||
| E-5 | Mepirizole | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 23.71 | 0 | 1.977 | |||||||||
| E-6 | Naproxen | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | -11.32 | 0 | 2.816 | |||||||||
| F-2 | Daunorubicin | 1 | 0 | 1 | 4 | 1 | 1 | 0 | 1 | 1 | 33.99 | 43.6 | 0.924 | |||||||||
| F-3 | Doxorubicin | 1 | 0 | 1 | 5 | 1 | 1 | 1 | 1 | 1 | 14.75 | 12.9 | 0.399 | |||||||||
| F-4 | Etoposide | 0 | 1 | 1 | 3 | 1 | 1 | 0 | 1 | 1 | 6.31 | 15.8 | 0.060 | |||||||||
| F-5 | 5-Fluorouracil | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1.74 | 0 | -0.577 | |||||||||
| F-6 | Mitoxantrone | 0 | 0 | 0 | 4 | 1 | 1 | 0 | 0 | 1 | 38.28 | 18.8 | 1.099 | |||||||||
| F-8 | SN-38 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 1 | 48.51 | 62.3 | 2.841 | |||||||||
| G-1 | Penicillin G | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 10.65 | 7.1 | 1.747 | |||||||||
| G-2 | Novobiocin | 0 | 1 | 1 | 2 | 1 | 1 | 0 | 0 | 1 | 85.55 | 90.1 | 3.976 | |||||||||
| H-1 | Quinidine | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 4.48 | 0 | 2.785 | |||||||||
| H-2 | p-Aminohippuric acid | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | -11.32 | 0 | -0.253 | |||||||||
| H-3 | Reserpine | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 8.67 | 12.3 | 3.859 | |||||||||
| H-4 | Prazosin | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 51.84 | 53.4 | 1.210 | |||||||||
| I-2 | Hemin | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 23.71 | 20.1 | 7.882 | |||||||||
| I-3 | Hematoporphyrin | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 1 | 76.64 | 89.2 | 5.457 | |||||||||
| I-4 | Pheophorbide a | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 93.80 | 94.5 | 8.231 | |||||||||
| I-5 | Quercetin | 0 | 1 | 0 | 4 | 1 | 1 | 0 | 0 | 1 | 88.38 | 92.1 | 1.304 | |||||||||