Datasets:
| {"SMILES": "C(C(C(=O)O)N)SC(=CCl)Cl", "MIE_Results": {"OAT1": "Inhibition"}, "AOP_ID": ["Aop:138"], "AOP_Context": ["\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "MIE_Results": {"AHR": "Activation"}, "AOP_ID": ["Aop:57", "Aop:41"], "AOP_Context": ["\nAop:57\nTitle: AhR activation leading to hepatic steatosis\nAOP: Activation, AhR --> Up Regulation, CD36 --> Increased, FA Influx --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:41\nTitle: Sustained AhR Activation leading to Rodent Liver Tumours\nAOP: Activation, Long term AHR receptor driven direct and indirect gene expression changes --> Changes/Inhibition, Cellular Homeostasis and Apoptosis --> N/A, Hepatotoxicity, Hepatopathy, including a constellation of observable effects --> Alterations, Cellular proliferation / hyperplasia --> Formation, Hepatocellular and Bile duct tumors\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl", "MIE_Results": {"AHR": "Activation"}, "AOP_ID": ["Aop:494", "Aop:57", "Aop:41"], "AOP_Context": ["\nAop:494\nTitle: AhR activation leading to liver fibrosis\nAOP: Activation, AhR --> Increased, Liver Steatosis --> Increase, Cell injury/death --> Activation, Stellate cells --> Increased, extracellular matrix deposition --> N/A, Liver fibrosis\n", "\nAop:57\nTitle: AhR activation leading to hepatic steatosis\nAOP: Activation, AhR --> Up Regulation, CD36 --> Increased, FA Influx --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:41\nTitle: Sustained AhR Activation leading to Rodent Liver Tumours\nAOP: Activation, Long term AHR receptor driven direct and indirect gene expression changes --> Changes/Inhibition, Cellular Homeostasis and Apoptosis --> N/A, Hepatotoxicity, Hepatopathy, including a constellation of observable effects --> Alterations, Cellular proliferation / hyperplasia --> Formation, Hepatocellular and Bile duct tumors\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=C2C3=CC(=C(C(=C3OC2=CC(=C1Cl)Cl)Cl)Cl)Cl", "MIE_Results": {"AHR": "Activation"}, "AOP_ID": ["Aop:41"], "AOP_Context": ["\nAop:41\nTitle: Sustained AhR Activation leading to Rodent Liver Tumours\nAOP: Activation, Long term AHR receptor driven direct and indirect gene expression changes --> Changes/Inhibition, Cellular Homeostasis and Apoptosis --> N/A, Hepatotoxicity, Hepatopathy, including a constellation of observable effects --> Alterations, Cellular proliferation / hyperplasia --> Formation, Hepatocellular and Bile duct tumors\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=CC(=C(C=C1C(CN)O)O)O", "MIE_Results": {"AT1R": "Activation"}, "AOP_ID": ["Aop:384"], "AOP_Context": ["\nAop:384\nTitle: Hyperactivation of ACE/Ang-II/AT1R axis leading to chronic kidney disease\nAOP: Hyperactivation of ACE/Ang-II/AT1R axis --> Increased Angiotensin II --> Increased Ang II type 1 receptor (AT1R) --> Increase, Reactive oxygen species --> Increased Sodium-sensitive hypertension --> Chronic kidney disease\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl", "MIE_Results": {"AHR": "Activation"}, "AOP_ID": ["Aop:57"], "AOP_Context": ["\nAop:57\nTitle: AhR activation leading to hepatic steatosis\nAOP: Activation, AhR --> Up Regulation, CD36 --> Increased, FA Influx --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O", "MIE_Results": {"PLA2": "Inhibition", "GR": "Activation", "PPARg": "Inhibition", "COX1": "Inhibition"}, "AOP_ID": ["Aop:130", "Aop:318", "Aop:36", "Aop:177"], "AOP_Context": ["\nAop:130\nTitle: Phospholipase A2 (LPLA2) inhibitors leading to hepatotoxicity\nAOP: Inhibition, Phospholipase A --> Damage, Lipid bilayer --> Occurrence, Cytoplasmic vacuolization (hepatocyte) --> Induction, Microvesicular fat --> Formation, Liver fibrosis\n", "\nAop:318\nTitle: Glucocorticoid Receptor activation leading to hepatic steatosis\nAOP: Activation, Glucocorticoid Receptor --> Decrease, Acyl-CoA dehydrogenases --> Decreased, Mitochondrial Fatty Acid Beta Oxidation --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n", "\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARg activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity", "liver toxicity"]} | |
| {"SMILES": "C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O", "MIE_Results": {"OAT1": "Inhibition"}, "AOP_ID": ["Aop:138"], "AOP_Context": ["\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl", "MIE_Results": {"AHR": "Activation"}, "AOP_ID": ["Aop:494", "Aop:57"], "AOP_Context": ["\nAop:494\nTitle: AhR activation leading to liver fibrosis\nAOP: Activation, AhR --> Increased, Liver Steatosis --> Increase, Cell injury/death --> Activation, Stellate cells --> Increased, extracellular matrix deposition --> N/A, Liver fibrosis\n", "\nAop:57\nTitle: AhR activation leading to hepatic steatosis\nAOP: Activation, AhR --> Up Regulation, CD36 --> Increased, FA Influx --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "MIE_Results": {"AHR": "Activation"}, "AOP_ID": ["Aop:57"], "AOP_Context": ["\nAop:57\nTitle: AhR activation leading to hepatic steatosis\nAOP: Activation, AhR --> Up Regulation, CD36 --> Increased, FA Influx --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl", "MIE_Results": {"AHR": "Activation"}, "AOP_ID": ["Aop:57"], "AOP_Context": ["\nAop:57\nTitle: AhR activation leading to hepatic steatosis\nAOP: Activation, AhR --> Up Regulation, CD36 --> Increased, FA Influx --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O", "MIE_Results": {"GR": "Activation", "LXR": "Activation"}, "AOP_ID": ["Aop:318", "Aop:34", "Aop:58", "Aop:518"], "AOP_Context": ["\nAop:318\nTitle: Glucocorticoid Receptor activation leading to hepatic steatosis\nAOP: Activation, Glucocorticoid Receptor --> Decrease, Acyl-CoA dehydrogenases --> Decreased, Mitochondrial Fatty Acid Beta Oxidation --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n", "\nAop:34\nTitle: LXR activation leading to hepatic steatosis\nAOP: Activation, LXR --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Mitochondrial dysfunction --> N/A, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Activation, LXR --> Activation, SREBF1 --> Up Regulation, SCD-1 --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n", "\nAop:518\nTitle: Liver X Receptor (LXR) activation leads to liver steatosis\nAOP: Activation, LXR --> Increased, Expression of LXR activated genes --> Synthesis, De Novo Fatty Acid (FA) --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=CC(=C(C=C1C=CC(=O)O)O)O", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1=CC(=C(C=C1CCN)O)O", "MIE_Results": {"ADRB2": "Activation"}, "AOP_ID": ["Aop:554"], "AOP_Context": ["\nAop:554\nTitle: β-adrenergic receptor agonists leading to arrhythmias.\nAOP: Activation, beta-2 adrenergic receptor --> Increased Intracellular cAMP Levels --> Increased the delayed and early afterdepolarizations --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl", "MIE_Results": {"AChE": "Inhibition"}, "AOP_ID": ["Aop:559"], "AOP_Context": ["\nAop:559\nTitle: Inhibition of acetylcholinesterase (AChE) leading to arrhythmias\nAOP: Acetylcholinesterase (AchE) Inhibition --> Increased Muscarinic Acetylcholine Receptors --> Altered, Action Potential --> Increased delay in heart electrical conduction --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O", "MIE_Results": {"PPARa": "Activation", "GR": "Activation", "NRF2": "Activation", "PPARg": "Inhibition"}, "AOP_ID": ["Aop:318", "Aop:61", "Aop:36", "Aop:58", "Aop:37"], "AOP_Context": ["\nAop:318\nTitle: Glucocorticoid Receptor activation leading to hepatic steatosis\nAOP: Activation, Glucocorticoid Receptor --> Decrease, Acyl-CoA dehydrogenases --> Decreased, Mitochondrial Fatty Acid Beta Oxidation --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n", "\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NRF2 --> Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n", "\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n", "\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O", "MIE_Results": {"GR": "Activation"}, "AOP_ID": ["Aop:318"], "AOP_Context": ["\nAop:318\nTitle: Glucocorticoid Receptor activation leading to hepatic steatosis\nAOP: Activation, Glucocorticoid Receptor --> Decrease, Acyl-CoA dehydrogenases --> Decreased, Mitochondrial Fatty Acid Beta Oxidation --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O", "MIE_Results": {"GR": "Activation"}, "AOP_ID": ["Aop:318"], "AOP_Context": ["\nAop:318\nTitle: Glucocorticoid Receptor activation leading to hepatic steatosis\nAOP: Activation, Glucocorticoid Receptor --> Decrease, Acyl-CoA dehydrogenases --> Decreased, Mitochondrial Fatty Acid Beta Oxidation --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O", "MIE_Results": {"AHR": "Activation", "NRF2": "Activation", "COX1": "Inhibition"}, "AOP_ID": ["Aop:494", "Aop:57", "Aop:61", "Aop:41", "Aop:177"], "AOP_Context": ["\nAop:494\nTitle: AhR activation leading to liver fibrosis\nAOP: Activation, AhR --> Increased, Liver Steatosis --> Increase, Cell injury/death --> Activation, Stellate cells --> Increased, extracellular matrix deposition --> N/A, Liver fibrosis\n", "\nAop:57\nTitle: AhR activation leading to hepatic steatosis\nAOP: Activation, AhR --> Up Regulation, CD36 --> Increased, FA Influx --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NRF2 --> Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n", "\nAop:41\nTitle: Sustained AhR Activation leading to Rodent Liver Tumours\nAOP: Activation, Long term AHR receptor driven direct and indirect gene expression changes --> Changes/Inhibition, Cellular Homeostasis and Apoptosis --> N/A, Hepatotoxicity, Hepatopathy, including a constellation of observable effects --> Alterations, Cellular proliferation / hyperplasia --> Formation, Hepatocellular and Bile duct tumors\n", "\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity", "liver toxicity"]} | |
| {"SMILES": "C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl", "MIE_Results": {"COX1": "Inhibition", "OAT1": "Inhibition"}, "AOP_ID": ["Aop:177", "Aop:138"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n", "\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1=CC=C(C=C1)C(=O)NCC(=O)O", "MIE_Results": {"OAT1": "Inhibition"}, "AOP_ID": ["Aop:138"], "AOP_Context": ["\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3", "MIE_Results": {"KCNH2": "Inhibition", "SCN5A": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:553"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:553\nTitle: Inhibition of Voltage-gated sodium channels (Na⁺ channels) leading to heart failure\nAOP: Inhibition, sodium channel --> Altered, Action Potential --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43", "MIE_Results": {"AHR": "Activation"}, "AOP_ID": ["Aop:57", "Aop:41"], "AOP_Context": ["\nAop:57\nTitle: AhR activation leading to hepatic steatosis\nAOP: Activation, AhR --> Up Regulation, CD36 --> Increased, FA Influx --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:41\nTitle: Sustained AhR Activation leading to Rodent Liver Tumours\nAOP: Activation, Long term AHR receptor driven direct and indirect gene expression changes --> Changes/Inhibition, Cellular Homeostasis and Apoptosis --> N/A, Hepatotoxicity, Hepatopathy, including a constellation of observable effects --> Alterations, Cellular proliferation / hyperplasia --> Formation, Hepatocellular and Bile duct tumors\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=CC=C(C=C1)CCN=C=S", "MIE_Results": {"CYP2E1": "Activation"}, "AOP_ID": ["Aop:220"], "AOP_Context": ["\nAop:220\nTitle: Cyp2E1 Activation Leading to Liver Cancer\nAOP: Activation of Cyp2E1 --> Oxidative Stress --> Hepatocytotoxicity --> Induction, persistent proliferation/sustained proliferation --> Liver Cancer\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1=CC=C(C=C1)S(=O)(=O)N(CC(F)(F)F)C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O", "MIE_Results": {"PPARa": "Inhibition", "LXR": "Activation", "NR1H4": "Activation", "PXR": "Activation"}, "AOP_ID": ["Aop:34", "Aop:58", "Aop:518", "Aop:61", "Aop:60", "Aop:517", "Aop:36"], "AOP_Context": ["\nAop:34\nTitle: LXR activation leading to hepatic steatosis\nAOP: Activation, LXR --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Mitochondrial dysfunction --> N/A, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n", "\nAop:518\nTitle: Liver X Receptor (LXR) activation leads to liver steatosis\nAOP: Activation, LXR --> Increased, Expression of LXR activated genes --> Synthesis, De Novo Fatty Acid (FA) --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n", "\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n", "\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n", "\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N", "MIE_Results": {"KCNH2": "Inhibition", "SCN5A": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:553"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:553\nTitle: Inhibition of Voltage-gated sodium channels (Na⁺ channels) leading to heart failure\nAOP: Inhibition, sodium channel --> Altered, Action Potential --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1=CC=C2C(=C1)C=NN=C2NN", "MIE_Results": {"PDE4": "Inhibition"}, "AOP_ID": ["Aop:558"], "AOP_Context": ["\nAop:558\nTitle: Phosphodiesterase inhibition leading to heart failure\nAOP: Phosphodiesterase inhibition --> Increased, cyclic adenosine monophosphate --> Hyperphosphorylation of ryanodine receptor (RyR2) --> Increased, Intracellular Calcium overload --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1=CC=C2C(=C1)NC3=CC=CC=C3S2", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3", "MIE_Results": {"AHR": "Activation", "AChE": "Inhibition"}, "AOP_ID": ["Aop:57", "Aop:41", "Aop:559"], "AOP_Context": ["\nAop:57\nTitle: AhR activation leading to hepatic steatosis\nAOP: Activation, AhR --> Up Regulation, CD36 --> Increased, FA Influx --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:41\nTitle: Sustained AhR Activation leading to Rodent Liver Tumours\nAOP: Activation, Long term AHR receptor driven direct and indirect gene expression changes --> Changes/Inhibition, Cellular Homeostasis and Apoptosis --> N/A, Hepatotoxicity, Hepatopathy, including a constellation of observable effects --> Alterations, Cellular proliferation / hyperplasia --> Formation, Hepatocellular and Bile duct tumors\n", "\nAop:559\nTitle: Inhibition of acetylcholinesterase (AChE) leading to arrhythmias\nAOP: Acetylcholinesterase (AchE) Inhibition --> Increased Muscarinic Acetylcholine Receptors --> Altered, Action Potential --> Increased delay in heart electrical conduction --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity", "liver toxicity"]} | |
| {"SMILES": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "MIE_Results": {"AHR": "Activation"}, "AOP_ID": ["Aop:41"], "AOP_Context": ["\nAop:41\nTitle: Sustained AhR Activation leading to Rodent Liver Tumours\nAOP: Activation, Long term AHR receptor driven direct and indirect gene expression changes --> Changes/Inhibition, Cellular Homeostasis and Apoptosis --> N/A, Hepatotoxicity, Hepatopathy, including a constellation of observable effects --> Alterations, Cellular proliferation / hyperplasia --> Formation, Hepatocellular and Bile duct tumors\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O", "MIE_Results": {"OAT1": "Inhibition"}, "AOP_ID": ["Aop:138"], "AOP_Context": ["\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1=CN=CC=C1C2=CNC(=O)C(=C2)N", "MIE_Results": {"PDE3": "Inhibition", "PDE4": "Inhibition"}, "AOP_ID": ["Aop:558"], "AOP_Context": ["\nAop:558\nTitle: Phosphodiesterase inhibition leading to heart failure\nAOP: Phosphodiesterase inhibition --> Increased, cyclic adenosine monophosphate --> Hyperphosphorylation of ryanodine receptor (RyR2) --> Increased, Intracellular Calcium overload --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity", "cardiotoxicity"]} | |
| {"SMILES": "C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4", "MIE_Results": {"OAT1": "Inhibition"}, "AOP_ID": ["Aop:138"], "AOP_Context": ["\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3", "MIE_Results": {"PDE3": "Inhibition"}, "AOP_ID": ["Aop:558"], "AOP_Context": ["\nAop:558\nTitle: Phosphodiesterase inhibition leading to heart failure\nAOP: Phosphodiesterase inhibition --> Increased, cyclic adenosine monophosphate --> Hyperphosphorylation of ryanodine receptor (RyR2) --> Increased, Intracellular Calcium overload --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O", "MIE_Results": {"PDE3": "Inhibition"}, "AOP_ID": ["Aop:558"], "AOP_Context": ["\nAop:558\nTitle: Phosphodiesterase inhibition leading to heart failure\nAOP: Phosphodiesterase inhibition --> Increased, cyclic adenosine monophosphate --> Hyperphosphorylation of ryanodine receptor (RyR2) --> Increased, Intracellular Calcium overload --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O", "MIE_Results": {"PDE4": "Inhibition"}, "AOP_ID": ["Aop:558"], "AOP_Context": ["\nAop:558\nTitle: Phosphodiesterase inhibition leading to heart failure\nAOP: Phosphodiesterase inhibition --> Increased, cyclic adenosine monophosphate --> Hyperphosphorylation of ryanodine receptor (RyR2) --> Increased, Intracellular Calcium overload --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O", "MIE_Results": {"KCNH2": "Inhibition", "SCN5A": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:553"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:553\nTitle: Inhibition of Voltage-gated sodium channels (Na⁺ channels) leading to heart failure\nAOP: Inhibition, sodium channel --> Altered, Action Potential --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4", "MIE_Results": {"PDE3": "Inhibition"}, "AOP_ID": ["Aop:558"], "AOP_Context": ["\nAop:558\nTitle: Phosphodiesterase inhibition leading to heart failure\nAOP: Phosphodiesterase inhibition --> Increased, cyclic adenosine monophosphate --> Hyperphosphorylation of ryanodine receptor (RyR2) --> Increased, Intracellular Calcium overload --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO", "MIE_Results": {"PDE3": "Inhibition", "PDE4": "Inhibition"}, "AOP_ID": ["Aop:558"], "AOP_Context": ["\nAop:558\nTitle: Phosphodiesterase inhibition leading to heart failure\nAOP: Phosphodiesterase inhibition --> Increased, cyclic adenosine monophosphate --> Hyperphosphorylation of ryanodine receptor (RyR2) --> Increased, Intracellular Calcium overload --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F", "MIE_Results": {"KCNH2": "Inhibition", "SCN5A": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:553"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:553\nTitle: Inhibition of Voltage-gated sodium channels (Na⁺ channels) leading to heart failure\nAOP: Inhibition, sodium channel --> Altered, Action Potential --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C1CSSC1CCCCC(=O)O", "MIE_Results": {"PXR": "Activation", "COX1": "Inhibition"}, "AOP_ID": ["Aop:60", "Aop:517", "Aop:177"], "AOP_Context": ["\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n", "\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity", "liver toxicity"]} | |
| {"SMILES": "CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O", "MIE_Results": {"GR": "Activation"}, "AOP_ID": ["Aop:318"], "AOP_Context": ["\nAop:318\nTitle: Glucocorticoid Receptor activation leading to hepatic steatosis\nAOP: Activation, Glucocorticoid Receptor --> Decrease, Acyl-CoA dehydrogenases --> Decreased, Mitochondrial Fatty Acid Beta Oxidation --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C#N", "MIE_Results": {"PXR": "Activation"}, "AOP_ID": ["Aop:60", "Aop:517"], "AOP_Context": ["\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl", "MIE_Results": {"PXR": "Activation"}, "AOP_ID": ["Aop:60", "Aop:517"], "AOP_Context": ["\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(=O)NC(CS)C(=O)O", "MIE_Results": {"NRF2": "Activation"}, "AOP_ID": ["Aop:61"], "AOP_Context": ["\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NRF2 --> Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(=O)NC1=CC=C(C=C1)O", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC", "MIE_Results": {"NRF2": "Activation"}, "AOP_ID": ["Aop:61"], "AOP_Context": ["\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NRF2 --> Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(=O)OC1=CC=CC=C1C(=O)O", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl", "MIE_Results": {"PPARa": "Activation"}, "AOP_ID": ["Aop:37"], "AOP_Context": ["\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl", "MIE_Results": {"PPARa": "Activation"}, "AOP_ID": ["Aop:36", "Aop:58", "Aop:37"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n", "\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl", "MIE_Results": {"PPARa": "Activation"}, "AOP_ID": ["Aop:37"], "AOP_Context": ["\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(C)(C(=O)O)SC1=CC=C(C=C1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3", "MIE_Results": {"PPARa": "Activation"}, "AOP_ID": ["Aop:37"], "AOP_Context": ["\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OCOC(=O)C(C)(C)C", "MIE_Results": {"OAT1": "Inhibition"}, "AOP_ID": ["Aop:138"], "AOP_Context": ["\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O", "MIE_Results": {"ADRB2": "Activation"}, "AOP_ID": ["Aop:554"], "AOP_Context": ["\nAop:554\nTitle: β-adrenergic receptor agonists leading to arrhythmias.\nAOP: Activation, beta-2 adrenergic receptor --> Increased Intracellular cAMP Levels --> Increased the delayed and early afterdepolarizations --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O", "MIE_Results": {"ADRB2": "Activation"}, "AOP_ID": ["Aop:554"], "AOP_Context": ["\nAop:554\nTitle: β-adrenergic receptor agonists leading to arrhythmias.\nAOP: Activation, beta-2 adrenergic receptor --> Increased Intracellular cAMP Levels --> Increased the delayed and early afterdepolarizations --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC", "MIE_Results": {"KCNH2": "Inhibition", "SCN5A": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:553"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:553\nTitle: Inhibition of Voltage-gated sodium channels (Na⁺ channels) leading to heart failure\nAOP: Inhibition, sodium channel --> Altered, Action Potential --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC(C)C1=C(C(=CC=C1)C(C)C)O", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity", "cardiotoxicity"]} | |
| {"SMILES": "CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC(=C(C=C3)C=CC4=CC(=CC=C4)C(=O)O)Cl", "MIE_Results": {"NR1H4": "Activation"}, "AOP_ID": ["Aop:61"], "AOP_Context": ["\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O", "MIE_Results": {"AChE": "Inhibition", "COX1": "Inhibition", "OAT1": "Inhibition"}, "AOP_ID": ["Aop:559", "Aop:177", "Aop:138"], "AOP_Context": ["\nAop:559\nTitle: Inhibition of acetylcholinesterase (AChE) leading to arrhythmias\nAOP: Acetylcholinesterase (AchE) Inhibition --> Increased Muscarinic Acetylcholine Receptors --> Altered, Action Potential --> Increased delay in heart electrical conduction --> Occurrence, cardiac arrhythmia\n", "\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n", "\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity", "cardiotoxicity"]} | |
| {"SMILES": "CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC(C)NCC(C1=CC(=C(C=C1)O)O)O", "MIE_Results": {"ADRB2": "Activation"}, "AOP_ID": ["Aop:554"], "AOP_Context": ["\nAop:554\nTitle: β-adrenergic receptor agonists leading to arrhythmias.\nAOP: Activation, beta-2 adrenergic receptor --> Increased Intracellular cAMP Levels --> Increased the delayed and early afterdepolarizations --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC(C)NCC(COC1=CC=CC2=C1C=CN2)O", "MIE_Results": {"ADRB2": "Activation"}, "AOP_ID": ["Aop:554"], "AOP_Context": ["\nAop:554\nTitle: β-adrenergic receptor agonists leading to arrhythmias.\nAOP: Activation, beta-2 adrenergic receptor --> Increased Intracellular cAMP Levels --> Increased the delayed and early afterdepolarizations --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O", "MIE_Results": {"KCNH2": "Inhibition", "SCN5A": "Inhibition", "ADRB2": "Activation", "AT1R": "Activation"}, "AOP_ID": ["Aop:555", "Aop:553", "Aop:554", "Aop:384"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:553\nTitle: Inhibition of Voltage-gated sodium channels (Na⁺ channels) leading to heart failure\nAOP: Inhibition, sodium channel --> Altered, Action Potential --> Decrease, Cardiac contractility --> Heart failure\n", "\nAop:554\nTitle: β-adrenergic receptor agonists leading to arrhythmias.\nAOP: Activation, beta-2 adrenergic receptor --> Increased Intracellular cAMP Levels --> Increased the delayed and early afterdepolarizations --> Occurrence, cardiac arrhythmia\n", "\nAop:384\nTitle: Hyperactivation of ACE/Ang-II/AT1R axis leading to chronic kidney disease\nAOP: Hyperactivation of ACE/Ang-II/AT1R axis --> Increased Angiotensin II --> Increased Ang II type 1 receptor (AT1R) --> Increase, Reactive oxygen species --> Increased Sodium-sensitive hypertension --> Chronic kidney disease\n"], "Answer": ["kidney toxicity", "cardiotoxicity"]} | |
| {"SMILES": "CC(C)NCC(COC1=CC=CC=C1CC=C)O", "MIE_Results": {"ADRB2": "Activation"}, "AOP_ID": ["Aop:554"], "AOP_Context": ["\nAop:554\nTitle: β-adrenergic receptor agonists leading to arrhythmias.\nAOP: Activation, beta-2 adrenergic receptor --> Increased Intracellular cAMP Levels --> Increased the delayed and early afterdepolarizations --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl", "MIE_Results": {"PPARa": "Activation", "PPARg": "Inhibition"}, "AOP_ID": ["Aop:36", "Aop:58", "Aop:37"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n", "\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O", "MIE_Results": {"COX1": "Inhibition", "OAT1": "Inhibition"}, "AOP_ID": ["Aop:177", "Aop:138"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n", "\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O", "MIE_Results": {"COX1": "Inhibition", "OAT1": "Inhibition"}, "AOP_ID": ["Aop:177", "Aop:138"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n", "\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O", "MIE_Results": {"COX1": "Inhibition", "OAT1": "Inhibition"}, "AOP_ID": ["Aop:177", "Aop:138"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n", "\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CC(CC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C", "MIE_Results": {"GR": "Activation", "NR1H4": "Activation"}, "AOP_ID": ["Aop:318", "Aop:61"], "AOP_Context": ["\nAop:318\nTitle: Glucocorticoid Receptor activation leading to hepatic steatosis\nAOP: Activation, Glucocorticoid Receptor --> Decrease, Acyl-CoA dehydrogenases --> Decreased, Mitochondrial Fatty Acid Beta Oxidation --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n", "\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O", "MIE_Results": {"NR1H4": "Activation"}, "AOP_ID": ["Aop:61"], "AOP_Context": ["\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O", "MIE_Results": {"NR1H4": "Activation"}, "AOP_ID": ["Aop:61"], "AOP_Context": ["\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C", "MIE_Results": {"NR1H4": "Activation"}, "AOP_ID": ["Aop:61"], "AOP_Context": ["\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C", "MIE_Results": {"NR1H4": "Activation"}, "AOP_ID": ["Aop:61"], "AOP_Context": ["\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C", "MIE_Results": {"GR": "Activation", "NR1H4": "Activation", "PXR": "Activation"}, "AOP_ID": ["Aop:318", "Aop:61", "Aop:60", "Aop:517"], "AOP_Context": ["\nAop:318\nTitle: Glucocorticoid Receptor activation leading to hepatic steatosis\nAOP: Activation, Glucocorticoid Receptor --> Decrease, Acyl-CoA dehydrogenases --> Decreased, Mitochondrial Fatty Acid Beta Oxidation --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n", "\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n", "\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C", "MIE_Results": {"NR1H4": "Activation", "PXR": "Activation"}, "AOP_ID": ["Aop:61", "Aop:60", "Aop:517"], "AOP_Context": ["\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n", "\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1(C2=C(C=CC(=C2)C3=NNC(=O)CC3)NC1=O)C", "MIE_Results": {"PDE3": "Inhibition", "PDE4": "Inhibition"}, "AOP_ID": ["Aop:558"], "AOP_Context": ["\nAop:558\nTitle: Phosphodiesterase inhibition leading to heart failure\nAOP: Phosphodiesterase inhibition --> Increased, cyclic adenosine monophosphate --> Hyperphosphorylation of ryanodine receptor (RyR2) --> Increased, Intracellular Calcium overload --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C", "MIE_Results": {"OAT1": "Inhibition"}, "AOP_ID": ["Aop:138"], "AOP_Context": ["\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C", "MIE_Results": {"PLA2": "Inhibition", "NR1H4": "Activation", "NRF2": "Activation"}, "AOP_ID": ["Aop:130", "Aop:61"], "AOP_Context": ["\nAop:130\nTitle: Phospholipase A2 (LPLA2) inhibitors leading to hepatotoxicity\nAOP: Inhibition, Phospholipase A --> Damage, Lipid bilayer --> Occurrence, Cytoplasmic vacuolization (hepatocyte) --> Induction, Microvesicular fat --> Formation, Liver fibrosis\n", "\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NRF2 --> Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O", "MIE_Results": {"GR": "Activation"}, "AOP_ID": ["Aop:318"], "AOP_Context": ["\nAop:318\nTitle: Glucocorticoid Receptor activation leading to hepatic steatosis\nAOP: Activation, Glucocorticoid Receptor --> Decrease, Acyl-CoA dehydrogenases --> Decreased, Mitochondrial Fatty Acid Beta Oxidation --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C", "MIE_Results": {"AChE": "Inhibition"}, "AOP_ID": ["Aop:559"], "AOP_Context": ["\nAop:559\nTitle: Inhibition of acetylcholinesterase (AChE) leading to arrhythmias\nAOP: Acetylcholinesterase (AchE) Inhibition --> Increased Muscarinic Acetylcholine Receptors --> Altered, Action Potential --> Increased delay in heart electrical conduction --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC1=C(C(=CC=C1)C)OCC(C)N", "MIE_Results": {"KCNH2": "Inhibition", "SCN5A": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:553"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:553\nTitle: Inhibition of Voltage-gated sodium channels (Na⁺ channels) leading to heart failure\nAOP: Inhibition, sodium channel --> Altered, Action Potential --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C", "MIE_Results": {"PPARa": "Activation", "PPARg": "Inhibition"}, "AOP_ID": ["Aop:36", "Aop:58", "Aop:37"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n", "\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C", "MIE_Results": {"PXR": "Activation"}, "AOP_ID": ["Aop:60", "Aop:517"], "AOP_Context": ["\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C", "MIE_Results": {"PPARa": "Activation", "PXR": "Activation", "PPARb": "Inhibition", "PPARg": "Inhibition"}, "AOP_ID": ["Aop:60", "Aop:517", "Aop:36", "Aop:58", "Aop:37"], "AOP_Context": ["\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n", "\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n", "\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O", "MIE_Results": {"KCNH2": "Inhibition", "COX1": "Inhibition", "OAT1": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:177", "Aop:138"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n", "\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity", "cardiotoxicity"]} | |
| {"SMILES": "CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2", "MIE_Results": {"PDE3": "Inhibition", "PDE4": "Inhibition", "COX1": "Inhibition"}, "AOP_ID": ["Aop:558", "Aop:177"], "AOP_Context": ["\nAop:558\nTitle: Phosphodiesterase inhibition leading to heart failure\nAOP: Phosphodiesterase inhibition --> Increased, cyclic adenosine monophosphate --> Hyperphosphorylation of ryanodine receptor (RyR2) --> Increased, Intracellular Calcium overload --> Decrease, Cardiac contractility --> Heart failure\n", "\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC(=C(C=C3)C(F)(F)F)F)C)OCC(=O)O", "MIE_Results": {"PPARa": "Activation", "PPARb": "Inhibition", "PPARg": "Inhibition"}, "AOP_ID": ["Aop:36", "Aop:58", "Aop:37"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n", "\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O", "MIE_Results": {"PPARa": "Inhibition", "PPARb": "Inhibition", "PPARg": "Inhibition"}, "AOP_ID": ["Aop:36", "Aop:58"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F", "MIE_Results": {"AHR": "Activation"}, "AOP_ID": ["Aop:494", "Aop:57"], "AOP_Context": ["\nAop:494\nTitle: AhR activation leading to liver fibrosis\nAOP: Activation, AhR --> Increased, Liver Steatosis --> Increase, Cell injury/death --> Activation, Stellate cells --> Increased, extracellular matrix deposition --> N/A, Liver fibrosis\n", "\nAop:57\nTitle: AhR activation leading to hepatic steatosis\nAOP: Activation, AhR --> Up Regulation, CD36 --> Increased, FA Influx --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CN(CC(=O)O)C(=O)OC4=CC=C(C=C4)OC", "MIE_Results": {"PPARa": "Inhibition", "PPARg": "Inhibition"}, "AOP_ID": ["Aop:36", "Aop:58"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)SC", "MIE_Results": {"PDE3": "Inhibition", "PDE4": "Inhibition"}, "AOP_ID": ["Aop:558"], "AOP_Context": ["\nAop:558\nTitle: Phosphodiesterase inhibition leading to heart failure\nAOP: Phosphodiesterase inhibition --> Increased, cyclic adenosine monophosphate --> Hyperphosphorylation of ryanodine receptor (RyR2) --> Increased, Intracellular Calcium overload --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1", "MIE_Results": {"AHR": "Activation"}, "AOP_ID": ["Aop:41"], "AOP_Context": ["\nAop:41\nTitle: Sustained AhR Activation leading to Rodent Liver Tumours\nAOP: Activation, Long term AHR receptor driven direct and indirect gene expression changes --> Changes/Inhibition, Cellular Homeostasis and Apoptosis --> N/A, Hepatotoxicity, Hepatopathy, including a constellation of observable effects --> Alterations, Cellular proliferation / hyperplasia --> Formation, Hepatocellular and Bile duct tumors\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O", "MIE_Results": {"ADRB2": "Activation"}, "AOP_ID": ["Aop:554"], "AOP_Context": ["\nAop:554\nTitle: β-adrenergic receptor agonists leading to arrhythmias.\nAOP: Activation, beta-2 adrenergic receptor --> Increased Intracellular cAMP Levels --> Increased the delayed and early afterdepolarizations --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O", "MIE_Results": {"PPARa": "Activation", "COX1": "Inhibition"}, "AOP_ID": ["Aop:37", "Aop:177"], "AOP_Context": ["\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n", "\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity", "liver toxicity"]} | |
| {"SMILES": "CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity", "cardiotoxicity"]} | |
| {"SMILES": "CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC1=CCCC(=C)C2CC(C2CC1)(C)C", "MIE_Results": {"PPARa": "Inhibition"}, "AOP_ID": ["Aop:36", "Aop:58"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)C", "MIE_Results": {"PXR": "Activation"}, "AOP_ID": ["Aop:60", "Aop:517"], "AOP_Context": ["\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N", "MIE_Results": {"PDE3": "Inhibition"}, "AOP_ID": ["Aop:558"], "AOP_Context": ["\nAop:558\nTitle: Phosphodiesterase inhibition leading to heart failure\nAOP: Phosphodiesterase inhibition --> Increased, cyclic adenosine monophosphate --> Hyperphosphorylation of ryanodine receptor (RyR2) --> Increased, Intracellular Calcium overload --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC", "MIE_Results": {"PXR": "Activation"}, "AOP_ID": ["Aop:60", "Aop:517"], "AOP_Context": ["\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C", "MIE_Results": {"GR": "Activation"}, "AOP_ID": ["Aop:318"], "AOP_Context": ["\nAop:318\nTitle: Glucocorticoid Receptor activation leading to hepatic steatosis\nAOP: Activation, Glucocorticoid Receptor --> Decrease, Acyl-CoA dehydrogenases --> Decreased, Mitochondrial Fatty Acid Beta Oxidation --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O", "MIE_Results": {"PXR": "Activation"}, "AOP_ID": ["Aop:60", "Aop:517"], "AOP_Context": ["\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C", "MIE_Results": {"GR": "Activation", "NR1H4": "Activation", "ADRB2": "Activation"}, "AOP_ID": ["Aop:318", "Aop:61", "Aop:554"], "AOP_Context": ["\nAop:318\nTitle: Glucocorticoid Receptor activation leading to hepatic steatosis\nAOP: Activation, Glucocorticoid Receptor --> Decrease, Acyl-CoA dehydrogenases --> Decreased, Mitochondrial Fatty Acid Beta Oxidation --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n", "\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n", "\nAop:554\nTitle: β-adrenergic receptor agonists leading to arrhythmias.\nAOP: Activation, beta-2 adrenergic receptor --> Increased Intracellular cAMP Levels --> Increased the delayed and early afterdepolarizations --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity", "liver toxicity"]} | |
| {"SMILES": "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)CO)C)O)F)C", "MIE_Results": {"PXR": "Activation"}, "AOP_ID": ["Aop:60", "Aop:517"], "AOP_Context": ["\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O", "MIE_Results": {"PPARa": "Activation"}, "AOP_ID": ["Aop:37"], "AOP_Context": ["\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O", "MIE_Results": {"PXR": "Activation"}, "AOP_ID": ["Aop:60", "Aop:517"], "AOP_Context": ["\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O", "MIE_Results": {"OAT1": "Inhibition"}, "AOP_ID": ["Aop:138"], "AOP_Context": ["\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", "MIE_Results": {"PXR": "Activation", "KCNH2": "Inhibition"}, "AOP_ID": ["Aop:60", "Aop:517", "Aop:555"], "AOP_Context": ["\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n", "\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity", "liver toxicity"]} | |
| {"SMILES": "CCC1=C(NC(=O)N1)C(=O)C2=CC=NC=C2", "MIE_Results": {"PDE3": "Inhibition"}, "AOP_ID": ["Aop:558"], "AOP_Context": ["\nAop:558\nTitle: Phosphodiesterase inhibition leading to heart failure\nAOP: Phosphodiesterase inhibition --> Increased, cyclic adenosine monophosphate --> Hyperphosphorylation of ryanodine receptor (RyR2) --> Increased, Intracellular Calcium overload --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7", "MIE_Results": {"AChE": "Inhibition"}, "AOP_ID": ["Aop:559"], "AOP_Context": ["\nAop:559\nTitle: Inhibition of acetylcholinesterase (AChE) leading to arrhythmias\nAOP: Acetylcholinesterase (AchE) Inhibition --> Increased Muscarinic Acetylcholine Receptors --> Altered, Action Potential --> Increased delay in heart electrical conduction --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3", "MIE_Results": {"PPARa": "Activation", "PPARg": "Inhibition"}, "AOP_ID": ["Aop:36", "Aop:58", "Aop:37"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n", "\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O", "MIE_Results": {"NR1H4": "Activation"}, "AOP_ID": ["Aop:61"], "AOP_Context": ["\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CCCC(C)C1(C(=O)NC(=O)NC1=O)CC", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C", "MIE_Results": {"PPARa": "Inhibition", "PPARb": "Inhibition", "PPARg": "Inhibition"}, "AOP_ID": ["Aop:36", "Aop:58"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O", "MIE_Results": {"NRF2": "Activation"}, "AOP_ID": ["Aop:61"], "AOP_Context": ["\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NRF2 --> Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CCCCCC=CCC=CCCCCCCCC(=O)O", "MIE_Results": {"PPARb": "Inhibition", "PPARg": "Inhibition"}, "AOP_ID": ["Aop:36"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARb activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CCCCCCCCC=CCCCCCCCC(=O)O", "MIE_Results": {"PPARa": "Inhibition", "PPARb": "Inhibition", "PPARg": "Inhibition"}, "AOP_ID": ["Aop:36", "Aop:58"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O", "MIE_Results": {"PXR": "Activation"}, "AOP_ID": ["Aop:60", "Aop:517"], "AOP_Context": ["\nAop:60\nTitle: NR1I2 (Pregnane X Receptor, PXR) activation leading to hepatic steatosis\nAOP: Activation, PXR/SXR --> Inhibition, FoxA2 --> Down Regulation, CPT1A --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:517\nTitle: Pregnane X Receptor (PXR) activation leads to liver steatosis\nAOP: Activation, Pregnane-X receptor, NR1l2 --> Up Regulation, CD36 --> Increase, FA Influx --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CCCCCCCCCCCCCCCC(=O)O", "MIE_Results": {"PPARa": "Inhibition", "PPARb": "Inhibition", "PPARg": "Inhibition"}, "AOP_ID": ["Aop:36", "Aop:58"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O", "MIE_Results": {"OAT1": "Inhibition"}, "AOP_ID": ["Aop:138"], "AOP_Context": ["\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O", "MIE_Results": {"KCNH2": "Inhibition", "SCN5A": "Inhibition", "HCN2": "Inhibition", "HCN4": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:553", "Aop:562"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:553\nTitle: Inhibition of Voltage-gated sodium channels (Na⁺ channels) leading to heart failure\nAOP: Inhibition, sodium channel --> Altered, Action Potential --> Decrease, Cardiac contractility --> Heart failure\n", "\nAop:562\nTitle: HCN Channel Inhibition leading to Arrhythmias\nAOP: HCN Channel Inhibition --> Reduced Pacemaker Activity in SA Node --> Slowed Heart Rate --> Altered Cardiac Electrical Conduction --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCN(CC)C(=S)S", "MIE_Results": {"CYP2E1": "Activation"}, "AOP_ID": ["Aop:220"], "AOP_Context": ["\nAop:220\nTitle: Cyp2E1 Activation Leading to Liver Cancer\nAOP: Activation of Cyp2E1 --> Oxidative Stress --> Hepatocytotoxicity --> Induction, persistent proliferation/sustained proliferation --> Liver Cancer\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CCN(CC)CC(=O)NC1=C(C=CC=C1C)C", "MIE_Results": {"KCNH2": "Inhibition", "SCN5A": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:553"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:553\nTitle: Inhibition of Voltage-gated sodium channels (Na⁺ channels) leading to heart failure\nAOP: Inhibition, sodium channel --> Altered, Action Potential --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C", "MIE_Results": {"KCNH2": "Inhibition", "SCN5A": "Inhibition", "AChE": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:553", "Aop:559"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:553\nTitle: Inhibition of Voltage-gated sodium channels (Na⁺ channels) leading to heart failure\nAOP: Inhibition, sodium channel --> Altered, Action Potential --> Decrease, Cardiac contractility --> Heart failure\n", "\nAop:559\nTitle: Inhibition of acetylcholinesterase (AChE) leading to arrhythmias\nAOP: Acetylcholinesterase (AchE) Inhibition --> Increased Muscarinic Acetylcholine Receptors --> Altered, Action Potential --> Increased delay in heart electrical conduction --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl", "MIE_Results": {"AChE": "Inhibition"}, "AOP_ID": ["Aop:559"], "AOP_Context": ["\nAop:559\nTitle: Inhibition of acetylcholinesterase (AChE) leading to arrhythmias\nAOP: Acetylcholinesterase (AchE) Inhibition --> Increased Muscarinic Acetylcholine Receptors --> Altered, Action Potential --> Increased delay in heart electrical conduction --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCN(CC)CCNC(=O)C1=CC=C(C=C1)N", "MIE_Results": {"KCNH2": "Inhibition", "AChE": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:559"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:559\nTitle: Inhibition of acetylcholinesterase (AChE) leading to arrhythmias\nAOP: Acetylcholinesterase (AchE) Inhibition --> Increased Muscarinic Acetylcholine Receptors --> Altered, Action Potential --> Increased delay in heart electrical conduction --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl", "MIE_Results": {"PPARa": "Activation"}, "AOP_ID": ["Aop:36", "Aop:58", "Aop:37"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n", "\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "CCOC1=CC=C(C=C1)NC(=O)C", "MIE_Results": {"OAT1": "Inhibition"}, "AOP_ID": ["Aop:138"], "AOP_Context": ["\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31", "MIE_Results": {"KCNH2": "Inhibition", "SCN5A": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:553"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:553\nTitle: Inhibition of Voltage-gated sodium channels (Na⁺ channels) leading to heart failure\nAOP: Inhibition, sodium channel --> Altered, Action Potential --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F", "MIE_Results": {"AChE": "Inhibition"}, "AOP_ID": ["Aop:559"], "AOP_Context": ["\nAop:559\nTitle: Inhibition of acetylcholinesterase (AChE) leading to arrhythmias\nAOP: Acetylcholinesterase (AchE) Inhibition --> Increased Muscarinic Acetylcholine Receptors --> Altered, Action Potential --> Increased delay in heart electrical conduction --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2", "MIE_Results": {"KCNH2": "Inhibition", "SCN5A": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:553"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:553\nTitle: Inhibition of Voltage-gated sodium channels (Na⁺ channels) leading to heart failure\nAOP: Inhibition, sodium channel --> Altered, Action Potential --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C", "MIE_Results": {"KCNH2": "Inhibition", "SCN5A": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:553"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:553\nTitle: Inhibition of Voltage-gated sodium channels (Na⁺ channels) leading to heart failure\nAOP: Inhibition, sodium channel --> Altered, Action Potential --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC", "MIE_Results": {"AChE": "Inhibition"}, "AOP_ID": ["Aop:559"], "AOP_Context": ["\nAop:559\nTitle: Inhibition of acetylcholinesterase (AChE) leading to arrhythmias\nAOP: Acetylcholinesterase (AchE) Inhibition --> Increased Muscarinic Acetylcholine Receptors --> Altered, Action Potential --> Increased delay in heart electrical conduction --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3", "MIE_Results": {"PPARa": "Activation", "PPARb": "Inhibition", "PPARg": "Inhibition", "KCNH2": "Inhibition"}, "AOP_ID": ["Aop:36", "Aop:58", "Aop:37", "Aop:555"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n", "\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n", "\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity", "liver toxicity"]} | |
| {"SMILES": "CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3", "MIE_Results": {"COX1": "Inhibition", "OAT1": "Inhibition"}, "AOP_ID": ["Aop:177", "Aop:138"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n", "\nAop:138\nTitle: Organic anion transporter (OAT1) inhibition leading to renal failure and mortality\nAOP: Inhibition, organic anion transporter 1 (OAT1) --> Increased, blood uric acid concentration --> Occurrence, tophi (urate) deposition --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N", "MIE_Results": {"PDE4": "Inhibition"}, "AOP_ID": ["Aop:558"], "AOP_Context": ["\nAop:558\nTitle: Phosphodiesterase inhibition leading to heart failure\nAOP: Phosphodiesterase inhibition --> Increased, cyclic adenosine monophosphate --> Hyperphosphorylation of ryanodine receptor (RyR2) --> Increased, Intracellular Calcium overload --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36", "MIE_Results": {"AChE": "Inhibition"}, "AOP_ID": ["Aop:559"], "AOP_Context": ["\nAop:559\nTitle: Inhibition of acetylcholinesterase (AChE) leading to arrhythmias\nAOP: Acetylcholinesterase (AchE) Inhibition --> Increased Muscarinic Acetylcholine Receptors --> Altered, Action Potential --> Increased delay in heart electrical conduction --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CNCC(C1=CC(=C(C=C1)O)O)O", "MIE_Results": {"ADRB2": "Activation"}, "AOP_ID": ["Aop:554"], "AOP_Context": ["\nAop:554\nTitle: β-adrenergic receptor agonists leading to arrhythmias.\nAOP: Activation, beta-2 adrenergic receptor --> Increased Intracellular cAMP Levels --> Increased the delayed and early afterdepolarizations --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC", "MIE_Results": {"PPARa": "Inhibition"}, "AOP_ID": ["Aop:36", "Aop:58"], "AOP_Context": ["\nAop:36\nTitle: Peroxisomal Fatty Acid Beta-Oxidation Inhibition Leading to Steatosis\nAOP: Decreased, PPARa activation --> Decreased, HSD17B10 expression --> Decreased, 3-hydroxyacyl-CoA dehydrogenase type-2 activity --> Decrease, Fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Liver Steatosis\n", "\nAop:58\nTitle: NR1I3 (CAR) suppression leading to hepatic steatosis\nAOP: Inhibition, PPARa --> Inhibition, Mitochondrial fatty acid beta-oxidation --> Accumulation, Fatty acid --> Increased, Triglyceride formation --> Increased, Liver Steatosis\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC4=C(C=C3)NC(=O)CC4)OC", "MIE_Results": {"KCNH2": "Inhibition", "PDE3": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:558"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:558\nTitle: Phosphodiesterase inhibition leading to heart failure\nAOP: Phosphodiesterase inhibition --> Increased, cyclic adenosine monophosphate --> Hyperphosphorylation of ryanodine receptor (RyR2) --> Increased, Intracellular Calcium overload --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC", "MIE_Results": {"AChE": "Inhibition"}, "AOP_ID": ["Aop:559"], "AOP_Context": ["\nAop:559\nTitle: Inhibition of acetylcholinesterase (AChE) leading to arrhythmias\nAOP: Acetylcholinesterase (AchE) Inhibition --> Increased Muscarinic Acetylcholine Receptors --> Altered, Action Potential --> Increased delay in heart electrical conduction --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "COC1=C(C=C(C=C1)CC=C)OC", "MIE_Results": {"PPARa": "Activation"}, "AOP_ID": ["Aop:37"], "AOP_Context": ["\nAop:37\nTitle: PPARα activation leading to hepatocellular adenomas and carcinomas in rodents\nAOP: Activation, PPARa --> Increase, Phenotypic enzyme activity --> Increase, cell proliferation (hepatocytes) --> Increase, Clonal Expansion of Altered Hepatic Foci --> Increase, hepatocellular adenomas and carcinomas\n"], "Answer": ["liver toxicity"]} | |
| {"SMILES": "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O", "MIE_Results": {"GR": "Activation", "NRF2": "Activation", "COX1": "Inhibition"}, "AOP_ID": ["Aop:318", "Aop:61", "Aop:177"], "AOP_Context": ["\nAop:318\nTitle: Glucocorticoid Receptor activation leading to hepatic steatosis\nAOP: Activation, Glucocorticoid Receptor --> Decrease, Acyl-CoA dehydrogenases --> Decreased, Mitochondrial Fatty Acid Beta Oxidation --> Accumulation, Triglyceride --> Increased, Liver Steatosis\n", "\nAop:61\nTitle: NFE2L2/FXR activation leading to hepatic steatosis\nAOP: Activation, NRF2 --> Activation, NR1H4 --> Activation, PPARα --> Activation, LXR alpha --> Increased, De Novo FA synthesis --> Increased, Liver Steatosis\n", "\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity", "liver toxicity"]} | |
| {"SMILES": "COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O", "MIE_Results": {"KCNH2": "Inhibition", "SCN5A": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:553"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:553\nTitle: Inhibition of Voltage-gated sodium channels (Na⁺ channels) leading to heart failure\nAOP: Inhibition, sodium channel --> Altered, Action Potential --> Decrease, Cardiac contractility --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "COC1=CC=CC=C1N", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O", "MIE_Results": {"KCNH2": "Inhibition"}, "AOP_ID": ["Aop:555"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC", "MIE_Results": {"AChE": "Inhibition"}, "AOP_ID": ["Aop:559"], "AOP_Context": ["\nAop:559\nTitle: Inhibition of acetylcholinesterase (AChE) leading to arrhythmias\nAOP: Acetylcholinesterase (AchE) Inhibition --> Increased Muscarinic Acetylcholine Receptors --> Altered, Action Potential --> Increased delay in heart electrical conduction --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |
| {"SMILES": "CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3", "MIE_Results": {"KCNH2": "Inhibition", "COX1": "Inhibition"}, "AOP_ID": ["Aop:555", "Aop:177"], "AOP_Context": ["\nAop:555\nTitle: Inhibition, Ether-a-go-go (ERG) Voltage-Gated Potassium Channel leading to heart failure\nAOP: Inhibition, Ether-a-go-go (ERG) voltage-gated potassium channel --> Prolongation of Action Potential Duration --> Prolongation of QT interval --> Increased the early premature depolarizations during repolarization --> Heart failure\n", "\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity", "cardiotoxicity"]} | |
| {"SMILES": "CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2CCCCC2", "MIE_Results": {"COX1": "Inhibition"}, "AOP_ID": ["Aop:177"], "AOP_Context": ["\nAop:177\nTitle: Cyclooxygenase 1 (COX1) inhibition leading to renal failure and mortality\nAOP: Inhibition, Cyclooxygenase 1 activity --> Decreased, Prostaglandin F2alpha concentration, plasma --> Occurrence, renal ischemia --> Oxidative Stress --> Occurrence, renal proximal tubular necrosis --> Increased, blood potassium concentration --> Occurrence, cardiac arrhythmia --> Increased Mortality\n"], "Answer": ["kidney toxicity"]} | |
| {"SMILES": "C[N+]1=CC=CC(=C1)OC(=O)N(C)C.[Br-]", "MIE_Results": {"AChE": "Inhibition"}, "AOP_ID": ["Aop:559"], "AOP_Context": ["\nAop:559\nTitle: Inhibition of acetylcholinesterase (AChE) leading to arrhythmias\nAOP: Acetylcholinesterase (AchE) Inhibition --> Increased Muscarinic Acetylcholine Receptors --> Altered, Action Potential --> Increased delay in heart electrical conduction --> Occurrence, cardiac arrhythmia\n"], "Answer": ["cardiotoxicity"]} | |