id
stringlengths 2
7
| problem
stringlengths 95
460
| solution
stringclasses 2
values | problem_type
stringclasses 1
value | group
stringclasses 1
value |
|---|---|---|---|---|
3838797
|
Given a candidate compound's SMILES string, is the compound OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F toxic in the BSK_LPS_CD40_down assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4652325
|
Given a compound's SMILES string, does CCCCCC/C=C/CCCCCCCC(=O)O produce a positive toxicity call in the TOX21_ARE_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3399783
|
Given a candidate compound's SMILES string, is the compound c1cnccn1 toxic in the TOX21_p53_BLA_p3_ch2 assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2746805
|
Is C=CC(=O)NCNC(=O)C=C, given as a SMILES string, classified as toxic in the BSK_SAg_Proliferation_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1349959
|
Given a compound's SMILES string, does COC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1 produce a positive toxicity call in the BSK_3C_VCAM1_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3551306
|
In the TOX21_PPARg_BLA_Agonist_ratio NIH/EPA Tox21 reporter-gene assay, does the molecule CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1.[Na+].[Na+] show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3490408
|
In the ATG_LXRa_TRANS_dn Attagene reporter-gene assay, does the molecule NC(=O)N(O)[C@@H]1C=C[C@H](Oc2cccc(Oc3ccc(F)cc3)c2)C1 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1677495
|
Given a candidate compound's SMILES string, is the compound CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2] toxic in the TOX21_HSE_BLA_agonist_viability assay?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2906491
|
Is O.O=C1[N-]S(=O)(=O)c2ccccc21.O=C1[N-]S(=O)(=O)c2ccccc21.[Ca+2], given as a SMILES string, classified as toxic in the TOX21_ESRE_BLA_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4227850
|
Given a candidate compound's SMILES string, is the compound CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC toxic in the ATG_NFI_CIS_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4660036
|
Given a candidate compound's SMILES string, is the compound CC(=O)Nc1ccc(C(=O)CCl)cc1 toxic in the ATG_Ets_CIS_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2496508
|
Does the compound Clc1cccc(Cl)c1 result in a positive toxicity outcome in the BSK_LPS_TNFa_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2304891
|
In the ATG_THRa1_TRANS_up Attagene reporter-gene assay, does the molecule CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5135322
|
Is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O, given as a SMILES string, classified as toxic in the TOX21_p53_BLA_p2_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2969163
|
In the BSK_hDFCGF_Proliferation_down BioSeek primary-cell biomarker panel, does the molecule CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21 show toxic activity?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3182872
|
Given a compound's SMILES string, does O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O produce a positive toxicity call in the TOX21_p53_BLA_p1_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
926949
|
Does the compound C=CC(OCC)OCC result in a positive toxicity outcome in the TOX21_AR_BLA_Antagonist_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2998672
|
Does the compound CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC result in a positive toxicity outcome in the ATG_Myc_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2466515
|
Is COc1ccc(C=O)cc1, given as a SMILES string, classified as toxic in the ATG_SREBP_CIS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2234799
|
Given a compound's SMILES string, does O=C(O)CCN(C1(C(=O)NO)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1 produce a positive toxicity call in the ATG_IR1_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1057539
|
Is O=[N+]([O-])c1c2ccccc2cc2ccccc12, given as a SMILES string, classified as toxic in the TOX21_PPARd_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1394106
|
Given a compound's SMILES string, does C=CC(=O)OCCCC produce a positive toxicity call in the OT_AR_ARELUC_AG_1440 OregonTox receptor–co-activator assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1886461
|
Does the compound NCCO result in a positive toxicity outcome in the TOX21_ERa_BLA_Antagonist_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1096508
|
Is COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1, 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
|
2609721
|
Given a candidate compound's SMILES string, is the compound CC(=O)C=Cc1ccccc1 toxic in the ATG_AP_2_CIS_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
609106
|
Does the compound Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)no1.Cl result in a positive toxicity outcome in the CEETOX_H295R_ESTRONE_up H295R steroidogenesis assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
241294
|
Does the compound Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1 result in a positive toxicity outcome in the ATG_Sox_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1005196
|
Given a candidate compound's SMILES string, is the compound O=C(O)c1cccc(O)c1 toxic in the TOX21_AutoFluor_HEK293_Cell_blue assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5450257
|
In the ATG_M_19_CIS_dn Attagene reporter-gene assay, does the molecule CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2900040
|
Given a compound's SMILES string, does COc1ccc(O)cc1 produce a positive toxicity call in the ATG_p53_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
69242
|
In the TOX21_p53_BLA_p1_viability NIH/EPA Tox21 reporter-gene assay, does the molecule COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3909438
|
Given a candidate compound's SMILES string, is the compound CN(C)C(=O)Cl toxic in the ATG_LXRa_TRANS_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
432598
|
Does the compound Cc1ccccc1CCO result in a positive toxicity outcome in the ATG_SREBP_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3031902
|
Does the compound CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC 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
|
4757395
|
Given a compound's SMILES string, does C=CCc1ccc(O)c(OC)c1 produce a positive toxicity call in the ATG_HNF6_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
274756
|
Given a compound's SMILES string, does O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1 produce a positive toxicity call in the TOX21_ELG1_LUC_Agonist NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2354400
|
Does the compound Nc1c(NC/C=C\COc2cc(CN3CCCCC3)ccn2)c(=O)c1=O result in a positive toxicity outcome in the TOX21_NFkB_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2695986
|
Does the compound COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C.Cl result in a positive toxicity outcome in the TOX21_p53_BLA_p3_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4004612
|
Given a compound's SMILES string, does O=C([O-])CS.[NH4+] produce a positive toxicity call in the TOX21_ESRE_BLA_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
384350
|
Given a candidate compound's SMILES string, is the compound N#CCCC#N toxic in the TOX21_AR_BLA_Agonist_ch1 assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
41818
|
In the TOX21_GR_BLA_Agonist_ratio NIH/EPA Tox21 reporter-gene assay, does the molecule C[N+](C)(C)CCO.[OH-] show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2605343
|
Given a candidate compound's SMILES string, is the compound O=[N+]([O-])C(Br)(CO)CO toxic in the ATG_LXRb_TRANS_up assay?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4480378
|
Given a compound's SMILES string, does CCCCO produce a positive toxicity call in the ATG_Oct_MLP_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3257851
|
Is CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)[O-].[Na+], given as a SMILES string, classified as toxic in the ATG_Myc_CIS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3934580
|
Does the compound O=C([O-])CF.[Na+] result in a positive toxicity outcome in the ATG_GRE_CIS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2774874
|
Does the compound NC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[n-]1.O.[K+] result in a positive toxicity outcome in the TOX21_NFkB_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3572989
|
Is O=C(Nc1ccccc1)Nc1cnns1, given as a SMILES string, classified as toxic in the ATG_Ahr_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3669589
|
In the TOX21_ERa_BLA_Antagonist_ch1 NIH/EPA Tox21 reporter-gene assay, does the molecule CNC(=O)N(C)c1nnc(C(C)(C)C)s1 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2181365
|
Given a candidate compound's SMILES string, is the compound CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC toxic in the Tanguay_ZF_120hpf_PIG_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1704516
|
Is O=c1[nH]cc(F)c(=O)[nH]1, given as a SMILES string, classified as toxic in the ATG_RARb_TRANS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2617726
|
Given a candidate compound's SMILES string, is the compound CNC(=O)O/N=C/C(C)(C)S(C)=O toxic in the TOX21_VDR_BLA_Antagonist_ch1 assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3703104
|
In the TOX21_ERa_BLA_Agonist_ch1 NIH/EPA Tox21 reporter-gene assay, does the molecule CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1765696
|
Given a compound's SMILES string, does NCC1CCCC(CN)C1 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
|
2203957
|
Does the compound CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 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
|
89356
|
Given a compound's SMILES string, does O=C(CCl)c1ccccc1 produce a positive toxicity call in the BSK_BE3C_MIG_down BioSeek primary-cell biomarker panel?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4941820
|
Is O=[N+]([O-])c1ccccc1Cl, given as a SMILES string, classified as toxic in the ATG_STAT3_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4999957
|
In the ATG_AP_1_CIS_dn Attagene reporter-gene assay, does the molecule Cc1occc(=O)c1OC(=O)C(C)C show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
400430
|
Does the compound CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-] result in a positive toxicity outcome in the ATG_GR_TRANS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3521549
|
Does the compound CCCCCCCCN result in a positive toxicity outcome in the TOX21_AR_BLA_Antagonist_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4928228
|
Does the compound S=C([S-])NCCNC(=S)[S-].[Na+].[Na+] result in a positive toxicity outcome in the TOX21_p53_BLA_p5_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
416192
|
In the ATG_XTT_Cytotoxicity_up Attagene reporter-gene assay, does the molecule O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+] show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2316220
|
Given a candidate compound's SMILES string, is the compound O=C([O-])C(Cl)(Cl)Cl.[Na+] toxic in the BSK_BE3C_PAI1_down assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3553746
|
Is Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21, given as a SMILES string, classified as toxic in the TOX21_p53_BLA_p2_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
888854
|
Given a compound's SMILES string, does COC(=O)c1ccc(O)cc1 produce a positive toxicity call in the APR_HepG2_MitoMembPot_72h_dn APR high-content imaging assay (HepG2 cells)?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3211531
|
Does the compound CS(=O)(=O)O.Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C result in a positive toxicity outcome in the BSK_KF3CT_MMP9_down BioSeek primary-cell biomarker panel?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
879281
|
Given a candidate compound's SMILES string, is the compound CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] toxic in the APR_HepG2_MitoMass_72h_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5445262
|
Given a compound's SMILES string, does Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1 produce a positive toxicity call in the BSK_SAg_Eselectin_up BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
526998
|
Given a compound's SMILES string, does O=C(O)CCCCCCCCCCC(=O)O produce a positive toxicity call in the TOX21_PPARd_BLA_antagonist_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2204907
|
Does the compound OC[P+](CO)(CO)CO.[Cl-] result in a positive toxicity outcome in the TOX21_PPARg_BLA_Agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3512607
|
Given a compound's SMILES string, does CCC(C)C(C)(COC(N)=O)COC(N)=O 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
|
3359017
|
In the TOX21_PPARg_BLA_antagonist_ratio NIH/EPA Tox21 reporter-gene assay, does the molecule CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
708142
|
Does the compound NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O result in a positive toxicity outcome in the TOX21_GR_BLA_Antagonist_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5390197
|
Given a compound's SMILES string, does CC(C)(C)OOC(C)(C)C produce a positive toxicity call in the APR_HepG2_MitoMass_72h_dn APR high-content imaging assay (HepG2 cells)?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
143382
|
Given a compound's SMILES string, does CCOC(=O)[C@H](C)O produce a positive toxicity call in the ATG_HIF1a_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
440503
|
Does the compound CC(=O)CC(C)(C)C1CCCCC1 result in a positive toxicity outcome in the TOX21_p53_BLA_p2_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5206045
|
Is CCO[Si](CCCN)(OCC)OCC, given as a SMILES string, classified as toxic in the TOX21_AR_BLA_Agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4768203
|
In the ATG_Sox_CIS_up Attagene reporter-gene assay, does the molecule CCCC[Sn](CCCC)(CCCC)CCCC show toxic activity?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3017878
|
Given a compound's SMILES string, does CCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl produce a positive toxicity call in the APR_Hepat_CellLoss_24hr_dn APR high-content imaging assay (primary hepatocytes)?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2413280
|
In the ATG_NURR1_TRANS_up Attagene reporter-gene assay, does the molecule COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2627496
|
Given a compound's SMILES string, does CCO[Si](CCCSSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC produce a positive toxicity call in the TOX21_PPARg_BLA_Agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1440125
|
Is CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-], given as a SMILES string, classified as toxic in the TOX21_GR_BLA_Agonist_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
755183
|
In the TOX21_AR_LUC_MDAKB2_Antagonist2 NIH/EPA Tox21 reporter-gene assay, does the molecule O=Cc1ccc(Cl)c([N+](=O)[O-])c1 show toxic activity?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5161089
|
In the TOX21_p53_BLA_p1_ch2 NIH/EPA Tox21 reporter-gene assay, does the molecule NNC(=O)OCc1ccccc1 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3649654
|
Is C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C, given as a SMILES string, classified as toxic in the TOX21_NFkB_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3623148
|
Is CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C, given as a SMILES string, classified as toxic in the TOX21_PPARd_BLA_antagonist_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1389653
|
Given a compound's SMILES string, does CCN(CC)c1ccccc1 produce a positive toxicity call in the BSK_hDFCGF_TIMP1_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1655075
|
Given a candidate compound's SMILES string, is the compound CC(C)N1C(=O)c2ccccc2NS1(=O)=O toxic in the OT_ER_ERaERa_1440 assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2207053
|
Is Cc1cccc(N)c1N, given as a SMILES string, classified as toxic in the Tanguay_ZF_120hpf_ActivityScore zebrafish embryo morphology/behaviour assay?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4620178
|
Does the compound CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl result in a positive toxicity outcome in the TOX21_MMP_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4627928
|
Given a candidate compound's SMILES string, is the compound NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O toxic in the TOX21_PPARg_BLA_antagonist_ratio assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3594151
|
In the TOX21_p53_BLA_p1_ch2 NIH/EPA Tox21 reporter-gene assay, does the molecule c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4261324
|
Does the compound CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 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
|
4898956
|
Given a candidate compound's SMILES string, is the compound COC(=O)c1cccc(Cl)c1 toxic in the TOX21_PPARd_BLA_agonist_ch2 assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5071119
|
Does the compound CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC result in a positive toxicity outcome in the TOX21_HSE_BLA_agonist_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3736145
|
Given a candidate compound's SMILES string, is the compound CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-] toxic in the BSK_LPS_MCSF_down assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4101990
|
Given a candidate compound's SMILES string, is the compound CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 toxic in the TOX21_PPARd_BLA_Antagonist_ch1 assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5054175
|
Given a compound's SMILES string, does O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1.[Na+].[Na+] produce a positive toxicity call in the Tanguay_ZF_120hpf_AXIS_up zebrafish embryo morphology/behaviour assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2715854
|
Given a candidate compound's SMILES string, is the compound Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1 toxic in the TOX21_p53_BLA_p5_ch1 assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4874254
|
Does the compound C=CC(C)(CCC=C(C)C)OC(C)=O result in a positive toxicity outcome in the ATG_FoxA2_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
585380
|
Given a compound's SMILES string, does C[As](C)(=O)O produce a positive toxicity call in the CLD_CYP1A2_48hr CellzDirect hepatocyte induction assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
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