Drug group Drug name CAS no. for QSAR analysis CAS no. for experimental assay Classification Alpha blockers Tolazoline* 59-98-3 59-97-2 neg Angiotensin II receptor antagonisms Irbesartan 138402-11-6 ª neg Losartan 114798-26-4 ª neg Valsartan 137862-53-4 ª neg Telmisartan 144701-48-4 ª neg Eprosartan 133040-01-4 ª neg Antiarrhythmics Amiodaron 1951-25-3 ª AR antagonism, low Disopyramid 3737-09-5 ª neg Propafenon 54063-53-5 34183-22-7 neg Sotalol 3930-20-9 959-24-0 neg Flecainid 54143-55-4 54143-56-5 neg Lidocain 137-58-6 ª neg Mexiletin 31828-71-4 ª neg Phenytoin 57-41-0 ª neg Verapamil 52-53-9 152-11-4 tox Hydroquinidine 1435-55-8 ª neg Procainamide 51-06-9 614-39-1 neg Quinidine 56-54-2 ª neg Tocainide 41708-72-9 71395-14-7 neg Bretylium 59-41-6 61-75-6 neg Acecainide 32795-44-1 ª neg Dofetilide 115256-11-6 ª neg Ibutilide 122647-31-8 122647-32-9 neg Lipid-regulating, statins Atorvastatin 134523-00-5 134523-03-8 tox Fluvastatin 93957-54-1 93957-55-2 tox Lovastatin 75330-75-5 ª AR antagonism, high Pravastatin 81093-37-0 81131-70-6 neg Simvastatin 79902-63-9 ª AR antagonism, high Mevastatin 73573-88-3 ª AR antagonism, moderate Lipid-regulating, fibrates Benzafibrat 41859-67-0 ª neg Gemfibrozil 25812-30-0 ª neg Ciprofibrate 52214-84-3 ª neg Clofibrate 637-07-0 ª neg Fenofibrate 49562-28-9 ª neg Lipid-regulating, nicotinates Acipimox 51037-30-0 ª neg Lipid-regulating, bile acid-binding resins Colestipol 37296-80-3 ª neg Triglyceridereducing, Polyunsaturated fatty acids Docosahexaenoic acid 6217-54-5 ª AR antagonism, low Eicisapentaenoic acid 10417-94-4 ª neg Vasodilators, direct-acting Diazoxide 364-98-7 ª neg Hydralazine 86-54-4 304-20-1 neg Minoxidil 38304-91-5 ª neg Todralazine 3778-76-5 ª neg Vasodilators, ischaemic heart disease Dilazep 35898-87-4 ª AR antagonism, moderate Vasodilators, cerebral, peripheral vascular disorders Buflomedil 55837-25-7 35543-24-9 neg Cyclandelate 456-59-7 ª neg Fasudil 103745-39-7 203911-27-7 neg Ifenprodil 23210-56-2 ª neg Inositol nicotinate 6556-11-2 ª neg Nicotinyl alcohol 100-55-0 ª neg Pentifylline 1028-33-7 ª neg Pentoxifylline 6493-05-6 ª neg *also a Vasodilator, direct acting

Table 1: Cardiovascular drugs: The name and CAS number of each drug as well as the classification of the drug as positive (AR antagonism), negative or toxic are shown. The drugs were tested at 1, 3, 10, and 30 µM. Potency codes for positive drugs were as follows: high, 0.3 µM < IC25 = 1 µM ; moderate, 1 µM < IC25 = 3 µM ; low, 3 µM < IC25 = 10 µM; neg, negative chemicals; tox, cytotoxic chemicals. Non-cytotoxic chemicals identified “low – high” were classified as positive for AR antagonism. For some drugs, two CAS nos. are given, one for QSAR use and one for the experimental assay, i.e. only non-salts versions of drugs are used for QSAR modeling. ªCAS no. identical with CAS no. for QSAR analysis.