Datasets:

jablonkagroup
/

serine_threonine_kinase_33_butkiewicz

The serine/threonine kinase, STK33, has been shown to be relevant for proliferation of mutant KRAS-dependent cells involved in cancer. Primary screen AID 2661. Counter screen AID 2821. AID504583 as validation screen. Actives in AID 2821 subtracted by the actives from screen AID504583 resulted in the final set of 172 active compounds.

Curated by: Adrian Mirza, Michael Pieler and Kevin Maik Jablonka
License: CC BY 4.0

Dataset Sources

Citation

BibTeX:

@article{Butkiewicz2013,
doi = {10.3390/molecules18010735},
url = {https://doi.org/10.3390/molecules18010735},
year = {2013},
month = jan,
publisher = {{MDPI} {AG}},
volume = {18},
number = {1},
pages = {735--756},
author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and
Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens
Meiler},
title = {Benchmarking Ligand-Based Virtual High-Throughput
Screening with the {PubChem} Database},
journal = {Molecules}}
@article{Kim2018,
doi = {10.1093/nar/gky1033},
url = {https://doi.org/10.1093/nar/gky1033},
year = {2018},
month = oct,
publisher = {Oxford University Press ({OUP})},
volume = {47},
number = {D1},
pages = {D1102--D1109},
author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta
Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin
A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky
and Jian Zhang and Evan E Bolton},
title = {{PubChem} 2019 update: improved access to chemical data},
journal = {Nucleic Acids Research}}
@article{Butkiewicz2017,
doi = {},
url = {https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/},
year = {2017},
publisher = {Chem Inform},
volume = {3},
number = {1},
author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe,
E. W. and Weaver, D. C. and Meiler, J.},
title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets from
the {P}ub{C}hem {D}atabase}},
journal = {Chemical Science}}

Downloads last month: 7

Size of downloaded dataset files:

639 MB

Size of the auto-converted Parquet files:

639 MB

Number of rows:

6,681,150

text stringlengths 122 323	input stringlengths 122 323	answer_choices sequencelengths 0 0	correct_output_index float64
The molecule with the SMILES representation of O=C(O)C1=CC(c2ccc(F)cc2)CC(OCc2ccc(CO)cc2)O1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of O=C(O)C1=CC(c2ccc(F)cc2)CC(OCc2ccc(CO)cc2)O1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES CN(C)CC#CCC(O)(c1ccccc1)C1CCCC1 is not displaying activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES CN(C)CC#CCC(O)(c1ccccc1)C1CCCC1 is not displaying activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of Cc1cc(C)cc(-n2c(SC(C)C(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of Cc1cc(C)cc(-n2c(SC(C)C(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccccc2)C1 is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccccc2)C1 is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of O=C(O)COc1ccc(-c2nccc(-c3ccccn3)n2)cc1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of O=C(O)COc1ccc(-c2nccc(-c3ccccn3)n2)cc1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES Cc1cc2ccccn2c1C(=O)c1nc(NCc2ccco2)ncc1Cl is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES Cc1cc2ccccn2c1C(=O)c1nc(NCc2ccco2)ncc1Cl is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES COc1ccc(OC)c(N/C(=N\C(=S)Nc2ccccc2)Nc2nc(C)cc(C)n2)c1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES COc1ccc(OC)c(N/C(=N\C(=S)Nc2ccccc2)Nc2nc(C)cc(C)n2)c1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of Cc1ccc(-c2noc(CNC(=O)c3ccc4c(c3)OCO4)n2)cc1 is not displaying activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of Cc1ccc(-c2noc(CNC(=O)c3ccc4c(c3)OCO4)n2)cc1 is not displaying activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(C(C)=O)CC2)cc1 is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(C(C)=O)CC2)cc1 is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)Nc1ccc(OC)cc1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)Nc1ccc(OC)cc1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES COc1ccc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1OC is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES COc1ccc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1OC is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)CC1 is not displaying activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)CC1 is not displaying activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of CCOC(=O)c1cn(CC#N)c2cc(F)c(F)cc2c1=O is not displaying activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of CCOC(=O)c1cn(CC#N)c2cc(F)c(F)cc2c1=O is not displaying activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES O=C(Cn1cnc([N+](=O)[O-])c1)NCCc1ccccc1 is not displaying activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES O=C(Cn1cnc([N+](=O)[O-])c1)NCCc1ccccc1 is not displaying activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES Clc1ccc(-n2nnc(-c3cccnc3Cl)n2)cn1 is not displaying activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES Clc1ccc(-n2nnc(-c3cccnc3Cl)n2)cn1 is not displaying activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1 is not displaying activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1 is not displaying activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1cccnc1 is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1cccnc1 is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES COc1ccc(C(=O)NC2CCN(C(=S)Nc3cccc(C)c3)CC2)cc1 is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES COc1ccc(C(=O)NC2CCN(C(=S)Nc3cccc(C)c3)CC2)cc1 is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C is not exhibiting activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C is not exhibiting activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of CCn1cc(C(=O)NCCCOC(C)C)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of CCn1cc(C(=O)NCCCOC(C)C)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of O=C(/C=C\c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of O=C(/C=C\c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 is not displaying activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 is not displaying activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of O=C(CSc1nc2ccccc2[nH]1)NC1CCCC1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of O=C(CSc1nc2ccccc2[nH]1)NC1CCCC1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES O=C(CCNC(=O)c1ccco1)Nc1ccc(Cl)cc1F is not displaying activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES O=C(CCNC(=O)c1ccco1)Nc1ccc(Cl)cc1F is not displaying activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCC(Cc2ccccc2)CC1 is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCC(Cc2ccccc2)CC1 is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1cccc(F)c1 is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1cccc(F)c1 is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES CC(C)Oc1ccc(Nc2ncnc3ccccc23)cc1 is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES CC(C)Oc1ccc(Nc2ncnc3ccccc23)cc1 is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1F is not displaying activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1F is not displaying activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of CC(NC(=O)COC(=O)CCc1nc(=O)c2ccccc2n1C)c1ccccc1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of CC(NC(=O)COC(=O)CCc1nc(=O)c2ccccc2n1C)c1ccccc1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of CC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2Cc2ccco2)cc1 is not displaying activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of CC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2Cc2ccco2)cc1 is not displaying activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O is not exhibiting activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O is not exhibiting activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of COc1ccc(CCC(=O)NCc2cn3ccc(C)cc3n2)cc1 is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of COc1ccc(CCC(=O)NCc2cn3ccc(C)cc3n2)cc1 is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1 is not exhibiting activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of Cc1[nH]c2ccccc2c1C(=O)C(C)Sc1nnc(C2CC2)o1 is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of Cc1[nH]c2ccccc2c1C(=O)C(C)Sc1nnc(C2CC2)o1 is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of Fc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1 is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of Fc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1 is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES CC(=O)N1N=C(c2ccc(C)cc2)OC1c1cccnc1 is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES CC(=O)N1N=C(c2ccc(C)cc2)OC1c1cccnc1 is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES ON/C(=N\c1ccc(Cl)cc1)c1ccccc1Cl is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES ON/C(=N\c1ccc(Cl)cc1)c1ccccc1Cl is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES O=C(Nc1ccccc1)Nc1cccn(Cc2c(F)cccc2Cl)c1=O is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES O=C(Nc1ccccc1)Nc1cccn(Cc2c(F)cccc2Cl)c1=O is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES CCOC(=O)c1c(C)c(C(=O)NCC2CCCO2)c(C)n1C is not exhibiting activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES CCOC(=O)c1c(C)c(C(=O)NCC2CCCO2)c(C)n1C is not exhibiting activity against any of the following: serine kinase /threonine kinase.	[]	null
The molecule with the SMILES representation of N#CC(c1ccccc1)N(CCCCl)C(=O)c1ccccc1 is not showing activity against any of the following: serine kinase /threonine kinase.	The molecule with the SMILES representation of N#CC(c1ccccc1)N(CCCCl)C(=O)c1ccccc1 is not showing activity against any of the following: serine kinase /threonine kinase.	[]	null