id
stringlengths 2
7
| problem
stringlengths 95
460
| solution
stringclasses 2
values | problem_type
stringclasses 1
value | group
stringclasses 1
value |
|---|---|---|---|---|
6738
|
Is N#Cc1cc(Br)c(O)c(Br)c1, given as a SMILES string, classified as toxic in the ATG_HSE_CIS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2624524
|
Does the compound CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1 result in a positive toxicity outcome in the TOX21_VDR_BLA_agonist_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1391006
|
In the BSK_4H_Pselectin_down BioSeek primary-cell biomarker panel, does the molecule Oc1cc2ccccc2cc1O show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1076281
|
Is CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1, given as a SMILES string, classified as toxic in the NVS_GPCR_rOpiate_NonSelectiveNa Novascreen GPCR binding assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
139321
|
Given a compound's SMILES string, does Cc1ccc(S(=O)(=O)O)cc1.O produce a positive toxicity call in the ATG_ERE_CIS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4069175
|
Is COC(=O)C=C(C)CCC=C(C)C, given as a SMILES string, classified as toxic in the TOX21_PPARg_BLA_antagonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
623900
|
Does the compound CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O result in a positive toxicity outcome in the TOX21_ARE_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1827205
|
In the BSK_CASM3C_HLADR_down BioSeek primary-cell biomarker panel, does the molecule Brc1nc2ccccc2s1 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3391840
|
In the TOX21_p53_BLA_p1_ch1 NIH/EPA Tox21 reporter-gene assay, does the molecule CCOC(=S)[S-].[K+] show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3523917
|
In the ATG_Ahr_CIS_up Attagene reporter-gene assay, does the molecule C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3012929
|
Is CC(C)NCC(O)c1ccc(O)c(O)c1.Cl, given as a SMILES string, classified as toxic in the TOX21_ARE_BLA_Agonist_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4108737
|
Does the compound OCCc1ccccc1 result in a positive toxicity outcome in the TOX21_FXR_BLA_antagonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4619038
|
Given a compound's SMILES string, does CCCCOC(=O)c1ccccc1C(=O)OCCCC produce a positive toxicity call in the TOX21_MMP_ratio_down NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1295640
|
Does the compound CC[C@@H](N)CO result in a positive toxicity outcome in the TOX21_MMP_ratio_down NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
278427
|
Given a candidate compound's SMILES string, is the compound CC(C)COC(=O)CCCCC(=O)OCC(C)C toxic in the OT_ER_ERbERb_0480 assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3165883
|
Does the compound Cc1ccc(OC(=O)c2ccccc2O)cc1 result in a positive toxicity outcome in the TOX21_ARE_BLA_agonist_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4804966
|
Given a candidate compound's SMILES string, is the compound O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 toxic in the ATG_DR4_LXR_CIS_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2576695
|
Is C=C(C)C(=O)OCCCCCCCCCC, given as a SMILES string, classified as toxic in the TOX21_VDR_BLA_antagonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2681924
|
Given a compound's SMILES string, does O=Cc1ccccc1O produce a positive toxicity call in the TOX21_ARE_BLA_Agonist_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
836101
|
Given a compound's SMILES string, does Cc1ccc(Cl)c(N)c1Cl produce a positive toxicity call in the TOX21_p53_BLA_p3_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2184388
|
Given a compound's SMILES string, does CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl produce a positive toxicity call in the TOX21_AR_BLA_Agonist_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2414391
|
Does the compound CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1 result in a positive toxicity outcome in the BSK_BE3C_MMP1_up BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
100943
|
Given a candidate compound's SMILES string, is the compound CC(C)CC(O)CC(C)C toxic in the TOX21_MMP_ratio_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2127247
|
Is Nc1ccc(C(=O)Nc2ccccc2N)cc1, given as a SMILES string, classified as toxic in the TOX21_PPARd_BLA_agonist_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1676745
|
Does the compound COCCOCCOCCOC result in a positive toxicity outcome in the TOX21_GR_BLA_Agonist_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1332185
|
Does the compound OC[C@@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O result in a positive toxicity outcome in the TOX21_PPARd_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2196825
|
Is ClCCBr, given as a SMILES string, classified as toxic in the ATG_FXR_TRANS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
661168
|
Given a compound's SMILES string, does CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1 produce a positive toxicity call in the BSK_LPS_PGE2_up BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2429696
|
Is O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21, given as a SMILES string, classified as toxic in the TOX21_NFkB_BLA_agonist_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3061901
|
Given a compound's SMILES string, does COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1 produce a positive toxicity call in the TOX21_ESRE_BLA_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2402703
|
Given a compound's SMILES string, does CN(C)C1CSSSC1.O=C(O)C(=O)O produce a positive toxicity call in the TOX21_VDR_BLA_Agonist_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1834079
|
In the ATG_NFI_CIS_up Attagene reporter-gene assay, does the molecule S=C([S-])NCCNC(=S)[S-].S=C([S-])NCCNC(=S)[S-].[Mn+2].[Zn+2] show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
365860
|
Given a compound's SMILES string, does Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C produce a positive toxicity call in the BSK_CASM3C_VCAM1_up BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
541219
|
Is CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1, given as a SMILES string, classified as toxic in the BSK_4H_Eotaxin3_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
565971
|
Does the compound O=P(O)(O)CCCl result in a positive toxicity outcome in the BSK_LPS_VCAM1_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3312391
|
Given a candidate compound's SMILES string, is the compound CCCCCCCCCCC(CO)CCCCCCCC toxic in the ATG_AR_TRANS_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
307849
|
In the Tanguay_ZF_120hpf_YSE_up zebrafish embryo morphology/behaviour assay, does the molecule N#CC(Br)Br show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2062287
|
Does the compound CC=Cc1ccc(O)c(OC)c1 result in a positive toxicity outcome in the ATG_RARb_TRANS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
983656
|
In the TOX21_HSE_BLA_agonist_ch1 NIH/EPA Tox21 reporter-gene assay, does the molecule CCOP(=S)(OCC)SCSP(=S)(OCC)OCC show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2924270
|
Given a candidate compound's SMILES string, is the compound O=C1CCCCC1Cl toxic in the TOX21_FXR_BLA_agonist_ratio assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4822777
|
Given a compound's SMILES string, does C[Si](C)(CCCN)O[Si](C)(C)CCCN produce a positive toxicity call in the ATG_STAT3_CIS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4315468
|
In the TOX21_ERa_LUC_BG1_Antagonist NIH/EPA Tox21 reporter-gene assay, does the molecule CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4104752
|
Given a candidate compound's SMILES string, is the compound CCCCCCCCCCCCOC(C)=O toxic in the TOX21_p53_BLA_p2_ratio assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
569966
|
Given a candidate compound's SMILES string, is the compound CCc1ccc(O)cc1 toxic in the ATG_PPARg_TRANS_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4236494
|
In the TOX21_ARE_BLA_Agonist_ch1 NIH/EPA Tox21 reporter-gene assay, does the molecule CCC1(c2ccccc2)C(=O)NCNC1=O show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3817159
|
Is CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC, given as a SMILES string, classified as toxic in the ATG_RXRb_TRANS_up Attagene reporter-gene assay?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1930598
|
Given a compound's SMILES string, does NC(CSCC(=O)O)C(=O)O produce a positive toxicity call in the TOX21_TR_LUC_GH3_Antagonist NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2395775
|
Given a candidate compound's SMILES string, is the compound O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F toxic in the BSK_KF3CT_IP10_down assay?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2756574
|
Given a candidate compound's SMILES string, is the compound O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr toxic in the ATG_BRE_CIS_dn assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3814969
|
Given a compound's SMILES string, does CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C produce a positive toxicity call in the TOX21_FXR_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3158663
|
Given a compound's SMILES string, does CCCCCCOC(=O)CCCCC(=O)OCCCCCC produce a positive toxicity call in the BSK_LPS_MCSF_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
175141
|
In the ATG_PBREM_CIS_up Attagene reporter-gene assay, does the molecule CC1(C)CON(Cc2ccccc2Cl)C1=O show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5365102
|
Does the compound CCOC(C)=O result in a positive toxicity outcome in the TOX21_p53_BLA_p1_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3043512
|
Given a compound's SMILES string, does CCCCC(CC)C(=O)[O-].[K+] produce a positive toxicity call in the ATG_HNF6_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4618931
|
Is COC(=O)c1ccc(C(=O)O)cc1, given as a SMILES string, classified as toxic in the TOX21_FXR_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3187356
|
Is COC(=O)c1ccccc1, given as a SMILES string, classified as toxic in the ATG_E_Box_CIS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4016500
|
In the TOX21_ARE_BLA_Agonist_ch1 NIH/EPA Tox21 reporter-gene assay, does the molecule COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4465149
|
In the NVS_OR_gSIGMA_NonSelective Novascreen orphan-receptor panel, does the molecule FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI show toxic activity?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4584422
|
Given a candidate compound's SMILES string, is the compound CCC1(C)NC(=O)NC1=O toxic in the ATG_RARa_TRANS_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1762083
|
Given a candidate compound's SMILES string, is the compound Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1 toxic in the TOX21_PPARd_BLA_antagonist_ratio assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1170304
|
Given a compound's SMILES string, does CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 produce a positive toxicity call in the ATG_FXR_TRANS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2622911
|
Given a candidate compound's SMILES string, is the compound CCCCCCCCCCCCCCCl toxic in the TOX21_GR_BLA_Agonist_ch2 assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1553998
|
Given a candidate compound's SMILES string, is the compound CC(=O)Nc1cccc(N)c1 toxic in the TOX21_ERa_LUC_BG1_Agonist assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1482922
|
Does the compound CC(C)(C)c1ccccc1 result in a positive toxicity outcome in the ATG_C_EBP_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5170962
|
Given a compound's SMILES string, does S=C([S-])NCCNC(=S)[S-].[Mn+2] produce a positive toxicity call in the APR_HepG2_CellLoss_24h_dn APR high-content imaging assay (HepG2 cells)?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2550462
|
Does the compound CC(O)(P(=O)(O)O)P(=O)(O)O.O result in a positive toxicity outcome in the TOX21_HSE_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
189496
|
Does the compound OB(O)O result in a positive toxicity outcome in the BSK_LPS_PGE2_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4183783
|
Is CC(C)c1ccc(O)c(C(C)C)c1, given as a SMILES string, classified as toxic in the TOX21_FXR_BLA_Antagonist_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4889054
|
In the ATG_GRE_CIS_dn Attagene reporter-gene assay, does the molecule CCCCOC(=O)C(C)OC(=O)CCC show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2456890
|
In the BSK_LPS_CD40_down BioSeek primary-cell biomarker panel, does the molecule OC(CCl)CCl show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
94238
|
Does the compound Nc1ccc(O)c(C(=O)O)c1 result in a positive toxicity outcome in the ATG_RARb_TRANS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2358242
|
Given a compound's SMILES string, does Cl.NCC(O)c1ccc(O)cc1 produce a positive toxicity call in the TOX21_PPARg_BLA_antagonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
726273
|
Given a compound's SMILES string, does CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1 produce a positive toxicity call in the BSK_3C_MCP1_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4511849
|
Given a compound's SMILES string, does Cc1ccc(N=C=O)cc1N=C=O produce a positive toxicity call in the ATG_Ets_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
673764
|
In the TOX21_AR_LUC_MDAKB2_Antagonist NIH/EPA Tox21 reporter-gene assay, does the molecule O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4501146
|
Given a candidate compound's SMILES string, is the compound CCCCCCCOC(=O)CCC toxic in the TOX21_GR_BLA_Agonist_ch1 assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3586522
|
Given a candidate compound's SMILES string, is the compound Cc1oc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1C(C)(C)O toxic in the TOX21_MMP_viability assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
108947
|
Is O=C([O-])[O-].[Sr+2], given as a SMILES string, classified as toxic in the TOX21_HSE_BLA_agonist_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2952466
|
In the TOX21_HSE_BLA_agonist_ch1 NIH/EPA Tox21 reporter-gene assay, does the molecule CCNc1cccc(C)c1 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2969211
|
Does the compound CCCCCCCCCCCC[N+](C)(C)C.[Cl-] result in a positive toxicity outcome in the ATG_M_19_TRANS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3763754
|
Given a candidate compound's SMILES string, is the compound FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI toxic in the TOX21_MMP_ratio_down assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2969517
|
Given a candidate compound's SMILES string, is the compound Nc1ccc(C(=O)O)cc1 toxic in the OT_AR_ARELUC_AG_1440 assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
817118
|
Given a compound's SMILES string, does C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C produce a positive toxicity call in the TOX21_p53_BLA_p1_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3528746
|
Is C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12, given as a SMILES string, classified as toxic in the TOX21_p53_BLA_p3_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
972277
|
In the TOX21_p53_BLA_p5_ratio NIH/EPA Tox21 reporter-gene assay, does the molecule C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4715332
|
Given a compound's SMILES string, does NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O produce a positive toxicity call in the TOX21_AR_BLA_Agonist_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5257664
|
Given a candidate compound's SMILES string, is the compound CC(=O)/C=C/C=C1/C2CCC(C2)C1(C)C toxic in the TOX21_VDR_BLA_antagonist_viability assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1550295
|
Is Cc1cccc(N)c1, given as a SMILES string, classified as toxic in the BSK_hDFCGF_CollagenIII_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2992160
|
Is OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO, given as a SMILES string, classified as toxic in the APR_HepG2_CellCycleArrest_24h_dn APR high-content imaging assay (HepG2 cells)?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3934677
|
Given a candidate compound's SMILES string, is the compound Cc1ccc(N=C=O)cc1N=C=O toxic in the BSK_LPS_PGE2_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2862136
|
In the TOX21_NFkB_BLA_agonist_ch2 NIH/EPA Tox21 reporter-gene assay, does the molecule OC[P+](CO)(CO)CO.[Cl-] show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3866100
|
Given a compound's SMILES string, does CCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+] produce a positive toxicity call in the TOX21_FXR_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3651657
|
Given a candidate compound's SMILES string, is the compound CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O toxic in the ATG_NURR1_TRANS_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2707317
|
Given a compound's SMILES string, does CCCC(=O)OCCC(C)CCC=C(C)C produce a positive toxicity call in the ATG_DR5_CIS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5283715
|
Given a compound's SMILES string, does O=c1[nH]cc(F)c(=O)[nH]1 produce a positive toxicity call in the BSK_SAg_MIG_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4926510
|
Given a compound's SMILES string, does Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl produce a positive toxicity call in the TOX21_p53_BLA_p4_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1157731
|
In the TOX21_p53_BLA_p3_ch2 NIH/EPA Tox21 reporter-gene assay, does the molecule CNCCCCOc1ccccc1Cc1ccccc1 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3432783
|
Is O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+], given as a SMILES string, classified as toxic in the NVS_ENZ_hMMP3 Novascreen enzyme-inhibition assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
82842
|
Given a candidate compound's SMILES string, is the compound CCCCC(CC)COP(=O)(O)OCC(CC)CCCC toxic in the TOX21_ERa_BLA_Antagonist_ratio assay?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4766184
|
In the TOX21_GR_BLA_Antagonist_viability NIH/EPA Tox21 reporter-gene assay, does the molecule CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
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