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jablonkagroup
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herg_blockers

Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity related attritions in the later development stages.

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License: CC BY 4.0

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Citation

BibTeX:

@article{Wang2016,
doi = {10.1021/acs.molpharmaceut.6b00471},
url = {https://doi.org/10.1021/acs.molpharmaceut.6b00471},
year = {2016},
month = jul,
publisher = {American Chemical Society (ACS)},
volume = {13},
number = {8},
pages = {2855--2866},
author = {Shuangquan Wang and Huiyong Sun and Hui Liu and Dan Li and
Youyong Li and Tingjun Hou},
title = {ADMET Evaluation in Drug Discovery. 16. Predicting hERG Blockers
by Combining Multiple Pharmacophores and Machine Learning Approaches},
journal = {Molecular Pharmaceutics}

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text stringlengths 62 289	input stringlengths 62 289	answer_choices sequencelengths 0 0	correct_output_index float64
The molecule with the SMILES representation of Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 is a hERG blocking compound.	The molecule with the SMILES representation of Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 is a hERG blocking compound.	[]	null
The molecule with the SMILES representation of Fc1ccc(C(OCC[NH+]2CC[NH+](CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 is a hERG blocking compound.	The molecule with the SMILES representation of Fc1ccc(C(OCC[NH+]2CC[NH+](CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 is a hERG blocking compound.	[]	null
The molecule with the SMILES CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.O=P([O-])([O-])[O-] is a hERG blocking compound (<10uM).	The molecule with the SMILES CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.O=P([O-])([O-])[O-] is a hERG blocking compound (<10uM).	[]	null
The molecule with the SMILES Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 is a hERG blocking compound.	The molecule with the SMILES Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 is a hERG blocking compound.	[]	null
The molecule with the SMILES O=C1NCCN1CCN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 is a hERG blocking compound (<10uM).	The molecule with the SMILES O=C1NCCN1CCN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 is a hERG blocking compound (<10uM).	[]	null
The molecule with the SMILES C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 is a human ether-à-go-go related gene (hERG) blocking compound.	The molecule with the SMILES C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 is a human ether-à-go-go related gene (hERG) blocking compound.	[]	null
The molecule with the SMILES representation of CN(C)Cc1cc2cc(Cl)ccc2n1-c1ccc(F)cc1 is a hERG blocker.	The molecule with the SMILES representation of CN(C)Cc1cc2cc(Cl)ccc2n1-c1ccc(F)cc1 is a hERG blocker.	[]	null
The molecule with the SMILES representation of C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O is a hERG blocking compound.	The molecule with the SMILES representation of C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O is a hERG blocking compound.	[]	null
The molecule with the SMILES COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 is a hERG blocking compound.	The molecule with the SMILES COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 is a hERG blocking compound.	[]	null
The molecule with the SMILES representation of C[NH+]1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 is a hERG blocking compound (<10uM).	The molecule with the SMILES representation of C[NH+]1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 is a hERG blocking compound (<10uM).	[]	null
The molecule with the SMILES representation of O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 is a human ether-à-go-go related gene (hERG) blocker.	The molecule with the SMILES representation of O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 is a human ether-à-go-go related gene (hERG) blocker.	[]	null
The molecule with the SMILES representation of CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2 is a hERG blocker.	The molecule with the SMILES representation of CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2 is a hERG blocker.	[]	null
The molecule with the SMILES C[C@@H]1O[C@@H](O[C@@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O is a hERG blocking compound (<10uM).	The molecule with the SMILES C[C@@H]1O[C@@H](O[C@@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O is a hERG blocking compound (<10uM).	[]	null
The molecule with the SMILES representation of O=C1N=c2ccccc2=[N+]1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 is a hERG blocking compound.	The molecule with the SMILES representation of O=C1N=c2ccccc2=[N+]1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 is a hERG blocking compound.	[]	null
The molecule with the SMILES representation of O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 is a hERG blocking compound.	The molecule with the SMILES representation of O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 is a hERG blocking compound.	[]	null
The molecule with the SMILES representation of CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CC[NH+]([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2 is a human ether-à-go-go related gene (hERG) blocker.	The molecule with the SMILES representation of CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CC[NH+]([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2 is a human ether-à-go-go related gene (hERG) blocker.	[]	null
The molecule with the SMILES N#Cc1ccc(Cn2cncc2C[NH+](CCCc2ccccc2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 is a hERG blocking compound (<10uM).	The molecule with the SMILES N#Cc1ccc(Cn2cncc2C[NH+](CCCc2ccccc2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 is a hERG blocking compound (<10uM).	[]	null
The molecule with the SMILES Fc1ccc(Cn2c(NC3CC[NH2+]CC3)nc3ccccc32)cc1 is a hERG blocking compound.	The molecule with the SMILES Fc1ccc(Cn2c(NC3CC[NH2+]CC3)nc3ccccc32)cc1 is a hERG blocking compound.	[]	null
The molecule with the SMILES representation of Clc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](C[C@H](OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1 is a human ether-à-go-go related gene (hERG) blocker.	The molecule with the SMILES representation of Clc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](C[C@H](OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1 is a human ether-à-go-go related gene (hERG) blocker.	[]	null
The molecule with the SMILES O=C(CCC[NH+]1CC=C([N+]2=c3ccccc3=NC2=O)CC1)c1ccc(F)cc1 is a hERG blocker.	The molecule with the SMILES O=C(CCC[NH+]1CC=C([N+]2=c3ccccc3=NC2=O)CC1)c1ccc(F)cc1 is a hERG blocker.	[]	null
The molecule with the SMILES representation of C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O is a human ether-à-go-go related gene (hERG) blocker.	The molecule with the SMILES representation of C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O is a human ether-à-go-go related gene (hERG) blocker.	[]	null
The molecule with the SMILES c1ccc(-c2[nH]c3ccccc3c2C2CCN(c3ccccc3)CC2)cc1 is a human ether-à-go-go related gene (hERG) blocker.	The molecule with the SMILES c1ccc(-c2[nH]c3ccccc3c2C2CCN(c3ccccc3)CC2)cc1 is a human ether-à-go-go related gene (hERG) blocker.	[]	null
The molecule with the SMILES representation of CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2 is a hERG blocking compound (<10uM).	The molecule with the SMILES representation of CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2 is a hERG blocking compound (<10uM).	[]	null
The molecule with the SMILES CC(C)(C)OC(=O)NCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCN(Cc2cccc(Cl)c2)C1=O is a human ether-à-go-go related gene (hERG) blocking compound.	The molecule with the SMILES CC(C)(C)OC(=O)NCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCN(Cc2cccc(Cl)c2)C1=O is a human ether-à-go-go related gene (hERG) blocking compound.	[]	null
The molecule with the SMILES COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC is a hERG blocker.	The molecule with the SMILES COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC is a hERG blocker.	[]	null
The molecule with the SMILES CC1=NC2=[N+](CCC[C@H]2O)C(=O)[C@@H]1CC[NH+]1CCC(c2noc3cc(F)ccc23)CC1 is a hERG blocking compound (<10uM).	The molecule with the SMILES CC1=NC2=[N+](CCC[C@H]2O)C(=O)[C@@H]1CC[NH+]1CCC(c2noc3cc(F)ccc23)CC1 is a hERG blocking compound (<10uM).	[]	null
The molecule with the SMILES N#Cc1ccc(Cn2cncc2CC[NH2+][C@H]2CCN(c3ccccc3)C2=O)cc1 is a hERG blocking compound.	The molecule with the SMILES N#Cc1ccc(Cn2cncc2CC[NH2+][C@H]2CCN(c3ccccc3)C2=O)cc1 is a hERG blocking compound.	[]	null
The molecule with the SMILES representation of O=C1N=c2ccccc2=[N+]1CCC[NH+]1CCC([N+]2=c3ccc(Cl)cc3=NC2=O)CC1 is a human ether-à-go-go related gene (hERG) blocking compound.	The molecule with the SMILES representation of O=C1N=c2ccccc2=[N+]1CCC[NH+]1CCC([N+]2=c3ccc(Cl)cc3=NC2=O)CC1 is a human ether-à-go-go related gene (hERG) blocking compound.	[]	null
The molecule with the SMILES representation of Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1 is a human ether-à-go-go related gene (hERG) blocker.	The molecule with the SMILES representation of Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1 is a human ether-à-go-go related gene (hERG) blocker.	[]	null
The molecule with the SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N is a human ether-à-go-go related gene (hERG) blocking compound.	The molecule with the SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N is a human ether-à-go-go related gene (hERG) blocking compound.	[]	null
The molecule with the SMILES representation of CCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O is a human ether-à-go-go related gene (hERG) blocking compound.	The molecule with the SMILES representation of CCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O is a human ether-à-go-go related gene (hERG) blocking compound.	[]	null
The molecule with the SMILES N#Cc1ccc(Cn2cncc2C[NH+](CC[NH+]2CCOCC2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 is a hERG blocker.	The molecule with the SMILES N#Cc1ccc(Cn2cncc2C[NH+](CC[NH+]2CCOCC2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 is a hERG blocker.	[]	null
The molecule with the SMILES representation of CCOC(=O)C1(c2ccccc2)CCN(C)CC1 is a hERG blocker.	The molecule with the SMILES representation of CCOC(=O)C1(c2ccccc2)CCN(C)CC1 is a hERG blocker.	[]	null
The molecule with the SMILES representation of COc1ccc(C2CCN(CC[C@H]3CCOc4ccccc43)CC2)cc1OC is a human ether-à-go-go related gene (hERG) blocking compound.	The molecule with the SMILES representation of COc1ccc(C2CCN(CC[C@H]3CCOc4ccccc43)CC2)cc1OC is a human ether-à-go-go related gene (hERG) blocking compound.	[]	null
The molecule with the SMILES representation of C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 is a hERG blocking compound (<10uM).	The molecule with the SMILES representation of C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 is a hERG blocking compound (<10uM).	[]	null
The molecule with the SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C is a hERG blocker.	The molecule with the SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C is a hERG blocker.	[]	null
The molecule with the SMILES c1ccc(C[NH+]2CCC[C@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1 is a hERG blocking compound.	The molecule with the SMILES c1ccc(C[NH+]2CCC[C@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1 is a hERG blocking compound.	[]	null
The molecule with the SMILES CC[NH+](CC)CCCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1 is a human ether-à-go-go related gene (hERG) blocking compound.	The molecule with the SMILES CC[NH+](CC)CCCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1 is a human ether-à-go-go related gene (hERG) blocking compound.	[]	null
The molecule with the SMILES representation of CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1.CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2 is a human ether-à-go-go related gene (hERG) blocker.	The molecule with the SMILES representation of CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1.CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2 is a human ether-à-go-go related gene (hERG) blocker.	[]	null
The molecule with the SMILES O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 is a hERG blocker.	The molecule with the SMILES O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 is a hERG blocker.	[]	null