Datasets:
Suraj12345
/
TDC-hERG-copy

Dataset card Data Studio Files
xet
 Community
1
Unnamed: 0
int64
0
654
Drug_ID
stringlengths
4
119
⌀
Drug
stringlengths
9
188
Y
float64
0
1
200
CHLOROQUINE
CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12
1
201
JMC20066569-20
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(Br)cc2o1
1
202
TEDISAMIL
C1CCC2(C1)C1C[NH+](CC3CC3)CC2C[NH+](CC2CC2)C1
1
203
WOMBAT38
Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(C3=CNC=CC3)[nH]c2c1
1
204
BTHP
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3[C@@H](Cc3ccccc3)N1CC2
1
205
MEFLOQUINE
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCC[NH2+]1
1
206
DAURICINE
COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2
1
207
CJ-033466
CC1=CN2C(N)=C(Cl)C=C(C(=O)NC[C@@H]3CCCN(CC(C)C)C3)[C@@H]2N1
1
208
HYDROXYHALOPERIDOL
O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
1
209
CLOBUTINOL
C[C@@H](CN(C)C)[C@](C)(O)Cc1ccc(Cl)cc1
1
210
TRAZODONE
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
1
211
APOMORPHINE
CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
1
212
PENTOXYVERINE
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
1
213
WOMBAT31
Fc1cccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(-c3ccccc3)[nH]c12
1
214
CLOTRIMAZOLE
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
1
215
MAPROTILINE
C[NH2+]CCCC12CCC(c3ccccc31)c1ccccc12
1
216
NORVERAPAMIL
COc1ccc(CC[NH2+]CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
1
217
WOMBAT20
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(c3ccncc3)C2=O)cc1
1
218
ALOSETRON
Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O
1
219
AMINOMETHYL TETRAHYDRONAPHTHALENE KETOPIPERAZINE 2A
CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(Cl)cc3)CC1=O)C2
1
220
AMINOMETHYL TETRAHYDRONAPHTHALENE KETOPIPERAZINE 2C
CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCC3CCCCC3)CC1=O)C2
1
221
IMIPRAMINE
C[NH+](C)CCCN1c2ccccc2CCc2ccccc21
1
222
IMIPRAMINE HYDROCHLORIDE
CN(C)CCCN1c2ccccc2CCc2ccccc21
1
223
BMCL-16-2007-1777-19
N[C@@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1
1
224
BMCL20031829_22
CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
1
225
TRIFLUOPERAZINE HYDROCHLORIDE
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
1
226
JMC20066569-18
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(OC(F)F)cc2o1
1
227
JMC20066569-21
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(Cl)cc2o1
1
228
AMBASILIDE
Nc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)C[NH+](Cc2ccccc2)C3)cc1
1
229
NORPROPOXYPHENE
CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)C[NH2+]C
1
230
GRANISETRON
Cn1nc(C(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)c2ccccc21
1
231
FLUVOXAMINE
COCCCC/C(=N\OCC[NH3+])c1ccc(C(F)(F)F)cc1
1
232
FLECAINIDE
O=C(NC[C@H]1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
1
233
BUSPIRONE
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
1
234
CITALOPRAM
C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
1
235
CLOMIPRAMINE
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
1
236
AMINOMETHYL TETRAHYDRONAPHTHALENE KETOPIPERAZINE 4B
O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(Cn3ccnc3)ccc2C1
1
237
JMC20066569-30
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)ccc2o1
1
238
N-DESMETHYLCLOZAPINE
Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
1
239
WOMBAT32
Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(-c3ccccc3)[nH]c2c1
1
240
PRUCALOPRIDE
COCCC[NH+]1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
1
241
2-AMINO-N-PYRIMIDIN-4-YLACETAMIDE-4
Cc1ccc(-c2nc(NC(=O)CC3CCN(C)CC3)cc(-n3nccc3C)n2)o1
1
242
CHLOROBUTANOL
CC(C)(O)C(Cl)(Cl)Cl
1
243
DESLORATIDINE
Clc1ccc2c(c1)CCc1cccnc1C2=C1CC[NH2+]CC1
1
244
6-(4-CHLOROPHENYL)-3-{4-[(3S)-3-HYDROXYPYRROLIDIN-1-YL]-3-METHOXYPHENYL}THIENO[3,2-D]PYRIMIDIN-4(3H)-ONE
COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1N1CC[C@H](O)C1
1
245
NORCLOZAPINE
Clc1ccc2c(c1)N=C(N1CC[NH2+]CC1)c1ccccc1N2
1
246
BMCL20031829_18
C[C@@H](O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
1
247
CAFFEINE
Cn1c(=O)c2c(ncn2C)n(C)c1=O
1
248
WOMBAT29
c1ccc(-c2[nH]c3ccccc3c2[C@H]2CCC[NH2+]C2)cc1
1
249
JMC20066569-23
N#Cc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1
1
250
AMOXAPINE
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
1
251
DEXTROMETHORPHAN
COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
1
252
1,4-DIHYDROINDENO[1,2-C]PYRAZOL_50
COCCOCC#Cc1cc(-c2n[nH]c3c2C(=O)c2cc(CN4CCN(C)CC4)ccc2-3)cs1
1
253
JMC20066569-47
COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
1
254
METOCLOPRAMIDE
CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
1
255
WOMBAT37
Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(C3CCCCCC3)[nH]c2c1
1
256
AMITRIPTYLINE HYDROCHLORIDE
CN(C)CCC=C1c2ccccc2CCc2ccccc21
1
257
DESBUTYL-LUMEFANTRINE
CCCCNC[C@H](O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
1
258
DULOXETINE
CN(C)C[C@@H](c1ccc(O)cc1)C1(O)CCCCC1
1
259
BMCL-16-2006-17782-16
N[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1)C1CC1
1
260
JMC20066569-42
O=C(NC1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1)c1cc(=O)c2ccc(F)cc2o1
1
261
WOMBAT30
c1ccc(-c2[nH]c3ccccc3c2C2CC[NH2+]CC2)cc1
1
262
QUETIAPINE
OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
1
263
VITAMINE_K
CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
1
264
WOMBAT62
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(C(=O)c3cccc(Cl)c3)C2=O)cc1
1
265
DOLASETRON
O=C(OC1C[C@H]2CC3C[C@H](C1)[NH+]2CC3=O)C1=c2ccccc2=NC1
1
266
EGCG
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
1
267
WOMBAT66
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(C(=O)c3cncc(Br)c3)C2=O)cc1
1
268
JMC20066569-36
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Cl)c(Cl)cc2o1
1
269
SERTINDOLE10
Fc1ccc(-n2cc(C3CC[NH+](CCN4CCNC4=S)CC3)c3cc(Cl)ccc32)cc1
1
270
ATOMOXETINE
CNCC[C@@H](Oc1ccccc1C)c1ccccc1
1
271
DOXEPINE
C[NH+](C)CC/C=C1/c2ccccc2COc2ccccc21
1
272
BMCL-16-2006-17782-21
CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1)C1CCNCC1
1
273
CHROMANOL
CCS(=O)(=O)C[NH2+][C@@H]1c2cc(C[NH3+])ccc2OC(C)(C)[C@H]1O
1
274
EGIS7229
COc1ccc(CC[NH+](C)CCCNc2c(Cl)cn[nH]c2=O)cc1OC
1
275
EMD60263
CC/N=C(\c1ccc(OC)c(OC)c1)N1CCCc2cc(C3=NNC(=O)S[C@@H]3C)ccc21
1
276
METHOXYVERAPAMIL
COc1ccc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
1
277
JMC20066569-31
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccccc2o1
1
278
SERTINDOLE3
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
1
279
WOMBAT02
C[NH+]1CCCC[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12
1
280
WOMBAT39
Fc1ccc2[nH]c(-c3ccccc3)c([C@@H]3C[NH2+]CC[C@@H]3F)c2c1
1
281
WOMBAT64
F[C@H]1CC[NH2+]C[C@H]1c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
1
282
COCAINE
COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C
1
283
WOMBAT21
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(Cc3ccccc3)C2=O)cc1
1
284
DISOPYRAMIDE PHOSPHATE
CC(C)N(CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
1
285
PAPAVERINE
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
1
286
JMC20066569-19
CCc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1
1
287
NEFERINE
COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(OC)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1
1
288
BUPRENORPHINE
CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5
1
289
LOSARTAN
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1
1
290
MOSAPRIDE
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[NH+](Cc2ccc(F)cc2)CCO1
1
291
BMCL-16-2006-17782-18
CC(C)(C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
1
292
BMCL-16-2006-1782-14
CC(C)(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
1
293
PERHEXILENE
C1CCC(C(C[C@H]2CCCC[NH2+]2)C2CCCCC2)CC1
1
294
WOMBAT18
CSc1ncccc1C(=O)N1CC[C@@H]([NH2+]Cc2cncn2Cc2ccc(C#N)cc2)C1=O
1
295
SERTRALINE
C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
1
296
AMINOMETHYL TETRAHYDRONAPHTHALENE KETOPIPERAZINE 1
CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(F)cc3)CC1=O)C2
1
297
LUMEFANTRINE
CCCC[NH+](CCCC)C[C@H](O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C\c1ccc(Cl)cc1
1
298
RITONAVIR
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
1
299
WOMBAT19
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(c3cccc4ncccc34)C2=O)cc1
1