SMILES stringlengths 8 687 | MIE_Results unknown | AOP_ID listlengths 1 7 | AOP_Context listlengths 1 7 | Reasoning listlengths 1 6 | Overall_Assessment dict | Answer listlengths 1 3 |
|---|---|---|---|---|---|---|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CC4CCCCC4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](C... | {
"SCN5A": "Inhibition"
} | [
"Aop:553"
] | [
"\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"
] | [
{
"MIE": "Inhibition of SCN5A (Voltage-gated sodium channel Nav1.5)",
"Reasoning_Steps": [
"Step 1: SCN5A inhibition reduces sodium ion influx during the depolarization phase of cardiac action potentials, disrupting normal electrical conduction in cardiomyocytes.",
"Step 2: Impaired sodium chann... | {
"Summary": "The query compound, a complex cyclic peptide with multiple disulfide bonds, inhibits SCN5A (cardiac sodium channel Nav1.5). This inhibition disrupts normal cardiac action potential generation and propagation, leading to altered electrical conduction and reduced myocardial contractility. The mechanistic ... | [
"cardiotoxicity"
] |
O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCNCC1 | {
"SCN5A": "Inhibition"
} | [
"Aop:553"
] | [
"\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"
] | [
{
"MIE": "Inhibition of SCN5A (Voltage-gated sodium channel Nav1.5)",
"Reasoning_Steps": [
"Step 1: SCN5A inhibition impairs sodium influx during the depolarization phase of cardiac action potentials, disrupting normal electrical conduction in cardiomyocytes.",
"Step 2: Altered action potential ... | {
"Summary": "The compound inhibits SCN5A (cardiac voltage-gated sodium channel Nav1.5), which is critical for normal cardiac action potential generation and propagation. This inhibition disrupts sodium-dependent depolarization, leading to altered action potentials, decreased cardiac contractility, and ultimately hea... | [
"cardiotoxicity"
] |
Cn1nccc1-c1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21 | {
"SCN5A": "Inhibition"
} | [
"Aop:553"
] | [
"\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"
] | [
{
"MIE": "Inhibition of SCN5A (Voltage-gated sodium channel Nav1.5)",
"Reasoning_Steps": [
"Step 1: SCN5A inhibition impairs sodium ion influx during the depolarization phase of cardiac action potentials, disrupting normal electrical conduction in cardiomyocytes.",
"Step 2: Altered action potent... | {
"Summary": "The query compound inhibits SCN5A (Nav1.5), a critical voltage-gated sodium channel essential for cardiac electrical function. This inhibition disrupts normal action potential generation and propagation in cardiomyocytes, leading to altered cardiac electrophysiology. The resulting decrease in cardiac co... | [
"cardiotoxicity"
] |
O=C(NCc1cccnc1OCC(F)(F)F)c1cncc(-c2ccc(Cl)cc2)c1 | {
"SCN5A": "Inhibition"
} | [
"Aop:553"
] | [
"\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"
] | [
{
"MIE": "Inhibition of SCN5A (Voltage-gated sodium channel Nav1.5)",
"Reasoning_Steps": [
"Step 1: SCN5A inhibition impairs sodium influx during the depolarization phase of cardiac action potentials, disrupting normal electrical conduction in cardiomyocytes.",
"Step 2: Altered action potential ... | {
"Summary": "The compound inhibits SCN5A (cardiac sodium channel Nav1.5), which is critical for normal cardiac action potential generation and propagation. This inhibition disrupts the depolarization phase of the cardiac action potential, leading to altered electrical conduction and reduced cardiac contractility. Th... | [
"cardiotoxicity"
] |
COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cc1F | {
"SCN5A": "Inhibition"
} | [
"Aop:553"
] | [
"\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"
] | [
{
"MIE": "Inhibition of SCN5A (Voltage-gated sodium channel Nav1.5)",
"Reasoning_Steps": [
"Step 1: SCN5A inhibition impairs sodium influx during the depolarization phase of cardiac action potentials, disrupting normal electrical conduction in cardiomyocytes.",
"Step 2: Altered action potential ... | {
"Summary": "The query compound inhibits SCN5A (cardiac voltage-gated sodium channel Nav1.5), which is the molecular initiating event in AOP 553. This inhibition disrupts normal cardiac action potential generation and propagation, leading to decreased cardiac contractility through impaired excitation-contraction cou... | [
"cardiotoxicity"
] |
N#Cc1cc(Cl)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | {
"SCN5A": "Inhibition"
} | [
"Aop:553"
] | [
"\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"
] | [
{
"MIE": "Inhibition of SCN5A (Voltage-gated sodium channel Nav1.5)",
"Reasoning_Steps": [
"Step 1: SCN5A inhibition impairs sodium ion influx during the depolarization phase of cardiac action potentials, disrupting normal electrical conduction in cardiomyocytes.",
"Step 2: Altered action potent... | {
"Summary": "The query compound inhibits SCN5A (Nav1.5), a critical voltage-gated sodium channel essential for cardiac action potential generation and propagation. This inhibition disrupts normal cardiac electrophysiology by impairing sodium-dependent depolarization, leading to altered action potentials with reduced... | [
"cardiotoxicity"
] |
Cc1ccc(C#N)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)n1 | {
"SCN5A": "Inhibition"
} | [
"Aop:553"
] | [
"\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"
] | [
{
"MIE": "Inhibition of SCN5A (Voltage-gated sodium channel Nav1.5)",
"Reasoning_Steps": [
"Step 1: SCN5A inhibition impairs sodium influx during the depolarization phase of cardiac action potentials, disrupting normal electrical conduction in cardiomyocytes.",
"Step 2: Altered action potential ... | {
"Summary": "The query compound inhibits SCN5A (cardiac sodium channel Nav1.5), which is the molecular initiating event in AOP 553. This inhibition disrupts normal cardiac action potential generation and propagation, leading to altered electrical signaling in the heart. The resulting decrease in cardiac contractilit... | [
"cardiotoxicity"
] |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C... | {
"SCN5A": "Inhibition"
} | [
"Aop:553"
] | [
"\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"
] | [
{
"MIE": "Inhibition of SCN5A (Voltage-gated sodium channel Nav1.5)",
"Reasoning_Steps": [
"Step 1: SCN5A inhibition reduces sodium ion influx during the depolarization phase of cardiac action potentials, disrupting normal electrical conduction in cardiomyocytes.",
"Step 2: Impaired sodium chann... | {
"Summary": "The query compound, a complex cyclic peptide with multiple disulfide bonds, inhibits SCN5A (Nav1.5), the primary cardiac sodium channel. This inhibition disrupts normal cardiac action potential generation and propagation, leading to altered electrical conduction and decreased myocardial contractility. T... | [
"cardiotoxicity"
] |
Cc1ccc(C(=O)NC(=N)NCCc2ccccc2)cc1 | {
"SCN5A": "Inhibition"
} | [
"Aop:553"
] | [
"\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"
] | [
{
"MIE": "Inhibition of SCN5A (Voltage-gated sodium channel Nav1.5)",
"Reasoning_Steps": [
"Step 1: Inhibition of SCN5A sodium channels impairs the rapid influx of sodium ions during the depolarization phase of cardiac action potentials. This disrupts the normal electrical conduction mechanism essenti... | {
"Summary": "The query compound inhibits SCN5A voltage-gated sodium channels, which are critical for cardiac action potential generation and propagation. This inhibition disrupts normal cardiac electrophysiology, leading to altered action potentials, decreased cardiac contractility, and progression to heart failure.... | [
"cardiotoxicity"
] |
O=S(=O)(Nc1cnccn1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNCC2)C1 | {
"SCN5A": "Inhibition"
} | [
"Aop:553"
] | [
"\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"
] | [
{
"MIE": "Inhibition of SCN5A (Voltage-gated sodium channel Nav1.5)",
"Reasoning_Steps": [
"Step 1: SCN5A inhibition impairs sodium influx during the depolarization phase of the cardiac action potential, disrupting normal electrical conduction in cardiomyocytes.",
"Step 2: Altered action potenti... | {
"Summary": "The query compound inhibits SCN5A (cardiac sodium channel Nav1.5), which is the molecular initiating event in AOP 553. This inhibition disrupts normal cardiac action potential generation and propagation, leading to decreased cardiac contractility. The sustained reduction in contractile force triggers co... | [
"cardiotoxicity"
] |
COc1cc(-c2cccc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncns3)c(F)cc12 | {
"SCN5A": "Inhibition"
} | [
"Aop:553"
] | [
"\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"
] | [
{
"MIE": "Inhibition of SCN5A (Voltage-gated sodium channel Nav1.5)",
"Reasoning_Steps": [
"Step 1: SCN5A inhibition impairs sodium influx during the depolarization phase of cardiac action potentials, disrupting normal electrical conduction in cardiomyocytes.",
"Step 2: Altered action potential ... | {
"Summary": "The query compound inhibits SCN5A (cardiac sodium channel Nav1.5), which is the molecular initiating event in AOP 553. This inhibition disrupts normal cardiac action potential generation and propagation, leading to altered electrical conduction and decreased myocardial contractility. The resulting reduc... | [
"cardiotoxicity"
] |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C... | {
"SCN5A": "Inhibition"
} | [
"Aop:553"
] | [
"\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"
] | [
{
"MIE": "Inhibition of SCN5A (Voltage-gated sodium channel Nav1.5)",
"Reasoning_Steps": [
"Step 1: SCN5A inhibition reduces sodium ion influx during the depolarization phase of cardiac action potentials, disrupting normal electrolyte gradient maintenance in cardiomyocytes.",
"Step 2: Impaired s... | {
"Summary": "The query compound, a complex cyclic peptide with multiple disulfide bonds, inhibits SCN5A (cardiac sodium channel Nav1.5), which is the molecular initiating event for AOP 553. This inhibition disrupts cardiac action potential generation and propagation, leading to decreased myocardial contractility and... | [
"cardiotoxicity"
] |
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