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The dataset generation failed because of a cast error
Error code: DatasetGenerationCastError
Exception: DatasetGenerationCastError
Message: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 28 new columns ({'lineage_molecular_subtype', 'sex', 'lineage_sub_subtype', 'model_manipulation_details', 'CCLE_Name', 'patient_id', 'Cellosaurus_NCIt_id', 'primary_disease', 'cell_line_name', 'lineage', 'DepMap_ID', 'stripped_cell_line_name', 'parent_depmap_id', 'alias', 'Cellosaurus_issues', 'lineage_subtype', 'Cellosaurus_NCIt_disease', 'Sanger_Model_ID', 'sample_collection_site', 'Subtype', 'default_growth_pattern', 'primary_or_metastasis', 'COSMICID', 'RRID', 'model_manipulation', 'age', 'depmap_public_comments', 'WTSI_Master_Cell_ID'}) and 12 missing columns ({'iv1', 'target', 'focus_leiden', 'main_target', 'index', 'type', 'smiles', 'first_letter', 'focus_scaffold', 'leiden', 'scaffold', 'moa'}).
This happened while the csv dataset builder was generating data using
hf://datasets/theislab/Prophet/custom_splits_info/sample_info.csv (at revision 7d8b27edeaab117af851e3f5625a018b0f45fa35)
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1831, in _prepare_split_single
writer.write_table(table)
File "/usr/local/lib/python3.12/site-packages/datasets/arrow_writer.py", line 714, in write_table
pa_table = table_cast(pa_table, self._schema)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2272, in table_cast
return cast_table_to_schema(table, schema)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2218, in cast_table_to_schema
raise CastError(
datasets.table.CastError: Couldn't cast
DepMap_ID: string
cell_line_name: string
stripped_cell_line_name: string
CCLE_Name: string
alias: string
COSMICID: double
sex: string
source: string
RRID: string
WTSI_Master_Cell_ID: double
sample_collection_site: string
primary_or_metastasis: string
primary_disease: string
Subtype: string
age: string
Sanger_Model_ID: string
depmap_public_comments: string
lineage: string
lineage_subtype: string
lineage_sub_subtype: string
lineage_molecular_subtype: string
default_growth_pattern: string
model_manipulation: string
model_manipulation_details: string
patient_id: string
parent_depmap_id: string
Cellosaurus_NCIt_disease: string
Cellosaurus_NCIt_id: string
Cellosaurus_issues: string
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 4012
to
{'index': Value('string'), 'type': Value('string'), 'source': Value('string'), 'smiles': Value('string'), 'iv1': Value('string'), 'moa': Value('string'), 'target': Value('string'), 'first_letter': Value('string'), 'main_target': Value('string'), 'scaffold': Value('string'), 'focus_scaffold': Value('string'), 'leiden': Value('int64'), 'focus_leiden': Value('float64')}
because column names don't match
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1334, in compute_config_parquet_and_info_response
parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 911, in stream_convert_to_parquet
builder._prepare_split(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1702, in _prepare_split
for job_id, done, content in self._prepare_split_single(
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1833, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 28 new columns ({'lineage_molecular_subtype', 'sex', 'lineage_sub_subtype', 'model_manipulation_details', 'CCLE_Name', 'patient_id', 'Cellosaurus_NCIt_id', 'primary_disease', 'cell_line_name', 'lineage', 'DepMap_ID', 'stripped_cell_line_name', 'parent_depmap_id', 'alias', 'Cellosaurus_issues', 'lineage_subtype', 'Cellosaurus_NCIt_disease', 'Sanger_Model_ID', 'sample_collection_site', 'Subtype', 'default_growth_pattern', 'primary_or_metastasis', 'COSMICID', 'RRID', 'model_manipulation', 'age', 'depmap_public_comments', 'WTSI_Master_Cell_ID'}) and 12 missing columns ({'iv1', 'target', 'focus_leiden', 'main_target', 'index', 'type', 'smiles', 'first_letter', 'focus_scaffold', 'leiden', 'scaffold', 'moa'}).
This happened while the csv dataset builder was generating data using
hf://datasets/theislab/Prophet/custom_splits_info/sample_info.csv (at revision 7d8b27edeaab117af851e3f5625a018b0f45fa35)
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
index string | type string | source string | smiles string | iv1 string | moa string | target string | first_letter string | main_target string | scaffold string | focus_scaffold null | leiden int64 | focus_leiden float64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
serdemetan | inhibitor | global | C(Cc1c[nH]c2ccccc12)Nc1cccc(Nc2ccncc2)c1 | serdemetan | MDM inhibitor | MDM2 | M | MDM2 | c1cc(NCCc2c[nH]c3ccccc23)cc(Nc2ccncc2)c1 | null | 23 | null |
romidepsin | inhibitor | global | C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O | romidepsin | HDAC inhibitor | HDAC1|HDAC2|HDAC3|HDAC4|HDAC5|HDAC6|HDAC7|HDAC8|HDAC9 | H | HDAC1 | C=C1NC(=O)C2CSSCCC=CC(CC(=O)NCC(=O)N2)OC(=O)CNC1=O | null | 3 | 3 |
ly2109761 | inhibitor | global | C1CC2=C(C(=NN2C1)C3=CC=CC=N3)C4=C5C=CC(=CC5=NC=C4)OCCN6CCOCC6 | ly2109761 | TGF beta receptor inhibitor | TGFBR1|TGFBR2 | T | TGFBR1 | c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1 | null | 9 | 9 |
prt062607 | inhibitor | global | C1CCC(C(C1)N)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)N4N=CC=N4)C(=O)N.Cl | prt062607 | SYK inhibitor | FGR|MAP3K9|SYK | S | FGR | c1cc(Nc2ccnc(NC3CCCCC3)n2)cc(-n2nccn2)c1 | null | 25 | null |
nvp-adw742 | inhibitor | global | C1CCN(C1)CC2CC(C2)N3C=C(C4=C(N=CN=C43)N)C5=CC(=CC=C5)OCC6=CC=CC=C6 | nvp-adw742 | insulin growth factor receptor inhibitor | IGF1R | i | IGF1R | c1ccc(COc2cccc(-c3cn(C4CC(CN5CCCC5)C4)c4ncncc34)c2)cc1 | null | 29 | null |
elephantin | null | global | C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C=C(C)C)CC1=C[C@@H](C[C@@]3(C)O[C@H]23)OC1=O | elephantin | null | null | null | null | C=C1C(=O)OC2C1CCC1=CC(CC3OC32)OC1=O | null | 16 | 16 |
osimertinib | inhibitor | global | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C | osimertinib | EGFR inhibitor | EGFR | E | EGFR | c1ccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)cc1 | null | 43 | null |
tretinoin | ligand | global | CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C | tretinoin | retinoid receptor agonist|retinoid receptor ligand | ALDH1A1|ALDH1A2|GPRC5A|NR0B1|NR2C2|PPARD|RARA|RARB|RARG|RARRES1|RORB|RORC|RXRB|RXRG | r | ALDH1A1 | C1=CCCCC1 | null | 145 | null |
p22077 | inhibitor | global | CC(=O)C1=CC(=C(S1)SC2=C(C=C(C=C2)F)F)[N+](=O)[O-] | p22077 | ubiquitin specific protease inhibitor | USP7 | u | USP7 | c1ccc(Sc2cccs2)cc1 | null | 8 | 8 |
trametinib | inhibitor | global | CC(=O)Nc1cccc(c1)-n1c2c(C)c(=O)n(C)c(Nc3ccc(I)cc3F)c2c(=O)n(C2CC2)c1=O | trametinib | MEK inhibitor | MAP2K1|MAP2K2 | M | MAP2K1 | O=c1cc2c(c(Nc3ccccc3)[nH]1)c(=O)n(C1CC1)c(=O)n2-c1ccccc1 | null | 88 | null |
paclitaxel | inhibitor | global | CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 | paclitaxel | tubulin polymerization inhibitor | BCL2|MAP2|MAP4|MAPT|NR1I2|TLR4|TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA3D|TUBA3E|TUBA4A|TUBB|TUBB1|TUBB2A|TUBB2B|TUBB3|TUBB4A|TUBB4B|TUBB6|TUBB8 | t | BCL2 | O=C(CC(NC(=O)c1ccccc1)c1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1 | null | 26 | null |
docetaxel | inhibitor | global | CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C | docetaxel | tubulin polymerization inhibitor | BCL2|MAP2|MAP4|MAPT|NR1I2|TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA3D|TUBA3E|TUBA4A|TUBB|TUBB1|TUBB2A|TUBB2B|TUBB3|TUBB4A|TUBB4B|TUBB6|TUBB8 | t | BCL2 | O=C(CCc1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1 | null | 26 | null |
palbociclib | inhibitor | global | CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O | palbociclib | CDK inhibitor | CDK4|CDK6 | C | CDK4 | O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 | null | 194 | null |
czc24832 | inhibitor | global | CC(C)(C)NS(=O)(=O)C1=CN=CC(=C1)C2=CN3C(=NC(=N3)N)C(=C2)F | czc24832 | PI3K inhibitor | PIK3CG | P | PIK3CG | c1cncc(-c2ccc3ncnn3c2)c1 | null | 6 | 6 |
dabrafenib | inhibitor | global | CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F | dabrafenib | RAF inhibitor | BRAF|LIMK1|NEK11|RAF1|SIK1 | R | BRAF | O=S(=O)(Nc1cccc(-c2ncsc2-c2ccncn2)c1)c1ccccc1 | null | 6 | 6 |
schweinfurthin a | null | global | CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]2(C)O3)cc1O | schweinfurthin a | null | null | null | null | C(=Cc1ccc2c(c1)CC1CCCCC1O2)c1ccccc1 | null | 16 | 16 |
dactinomycin | inhibitor | global | CC(C)C1NC(=O)C(NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O)C(C)OC(=O)c1ccc(C)c2oc3c(C)c(=O)c(N)c(C(=O)OC(C)C4NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(NC4=O)C(C)C)c3nc12 | dactinomycin | RNA polymerase inhibitor | POLR2A | R | POLR2A | O=C1CNC(=O)C2CCCN2C(=O)CNC(=O)C(COC(=O)c2cc(=O)cc3oc4cccc(C(=O)OCC5NC(=O)CNC(=O)CNC(=O)C6CCCN6C(=O)CNC5=O)c4nc2-3)NC(=O)CN1 | null | 26 | null |
bortezomib | inhibitor | global | CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1=CNC=CN1)B(O)O | bortezomib | NFkB pathway inhibitor|proteasome inhibitor | PSMA1|PSMA2|PSMA3|PSMA4|PSMA5|PSMA6|PSMA7|PSMA8|PSMB1|PSMB10|PSMB11|PSMB2|PSMB3|PSMB4|PSMB5|PSMB6|PSMB7|PSMB8|PSMB9|PSMD1|PSMD2|RELA | N | PSMA1 | O=C(NCCc1ccccc1)C1=CNC=CN1 | null | 6 | 6 |
mg-132 | inhibitor | global | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O | mg-132 | proteasome inhibitor | PSMB1 | p | PSMB1 | c1ccccc1 | null | 26 | null |
epz5676 | null | global | CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1 | epz5676 | null | null | null | null | c1ccc2[nH]c(CCC3CC(NCC4CCC(n5cnc6cncnc65)O4)C3)nc2c1 | null | 28 | null |
ipatasertib | null | global | CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 | ipatasertib | null | null | null | null | O=C(Cc1ccccc1)N1CCN(c2ncnc3c2CCC3)CC1 | null | 1 | 1 |
ulixertinib | null | global | CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1 | ulixertinib | null | null | null | null | O=C(NCc1ccccc1)c1cc(-c2ccncc2)c[nH]1 | null | 43 | null |
tw 37 | null | global | CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(cc2)S(=O)(=O)c2ccccc2C(C)(C)C)c(O)c(O)c1O | tw 37 | null | null | null | null | O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cccc(Cc2ccccc2)c1 | null | 37 | null |
azd5438 | inhibitor | global | CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)S(C)(=O)=O)n1 | azd5438 | CDK inhibitor | KCNH2 | C | KCNH2 | c1ccc(Nc2nccc(-c3cnc[nH]3)n2)cc1 | null | 30 | null |
unc0638 | inhibitor | global | CC(N1CCC(NC2=C3C=C(OC)C(OCCCN4CCCC4)=CC3=NC(C5CCCCC5)=N2)CC1)C | unc0638 | histone lysine methyltransferase inhibitor | EHMT1|EHMT2 | h | EHMT1 | c1cc2c(NC3CCNCC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1 | null | 1 | 1 |
bicalutamide | antagonist | global | CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F | bicalutamide | androgen receptor antagonist | AR | a | AR | O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1 | null | 6 | 6 |
gdc0810 | null | global | CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl | gdc0810 | null | null | null | null | C(=C(c1ccccc1)c1ccc2[nH]ncc2c1)c1ccccc1 | null | 5 | 5 |
navitoclax | inhibitor | global | CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 | navitoclax | BCL inhibitor | BCL2|BCL2L1|BCL2L2 | B | BCL2 | O=C(NS(=O)(=O)c1ccc(NC(CCN2CCOCC2)CSc2ccccc2)cc1)c1ccc(N2CCN(CC3=C(c4ccccc4)CCCC3)CC2)cc1 | null | 10 | 10 |
venetoclax | inhibitor | global | CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 | venetoclax | BCL inhibitor | BCL2 | B | BCL2 | O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)cc1)c1ccc(N2CCN(CC3=C(c4ccccc4)CCCC3)CC2)cc1Oc1cnc2[nH]ccc2c1 | null | 10 | 10 |
motesanib | inhibitor | global | CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12 | motesanib | KIT inhibitor|PDGFR tyrosine kinase receptor inhibitor|VEGFR inhibitor | FLT1|FLT4|KDR|KIT | K | FLT1 | O=C(Nc1ccc2c(c1)NCC2)c1cccnc1NCc1ccncc1 | null | 48 | null |
fulvestrant | antagonist | global | CC12CCC3C(C2CCC1O)C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34 | fulvestrant | estrogen receptor antagonist | ESR1|ESR2|GPER1 | e | ESR1 | c1ccc2c(c1)CCC1C2CCC2CCCC21 | null | 16 | 16 |
sgc-cbp30 | inhibitor | global | CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)CCC4=CC(=C(C=C4)OC)Cl)CC(C)N5CCOCC5 | sgc-cbp30 | bromodomain inhibitor | CREBBP|EP300 | b | CREBBP | c1ccc(CCc2nc3cc(-c4cnoc4)ccc3n2CCN2CCOCC2)cc1 | null | 19 | 19 |
jnk inhibitor viii | null | global | CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)NC(=O)C=CCN(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4 | jnk inhibitor viii | null | null | null | null | O=C(Nc1ccc(Nc2nccc(-c3cccnc3)n2)cc1)c1ccccc1 | null | 43 | null |
agi-5198 | inhibitor | global | CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=CN=C4C | agi-5198 | isocitrate dehydrogenase inhibitor | IDH1 | i | IDH1 | O=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)Cn1ccnc1)c1ccccc1 | null | 26 | null |
wz4003 | inhibitor | global | CCC(=O)NC1=CC(=CC=C1)OC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)C)OC | wz4003 | AMPK inhibitor | NUAK1|NUAK2 | A | NUAK1 | c1ccc(Oc2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1 | null | 43 | null |
topotecan | inhibitor | global | CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O | topotecan | topoisomerase inhibitor | TOP1|TOP1MT | t | TOP1 | O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3 | null | 37 | null |
vinorelbine | inhibitor | global | CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC | vinorelbine | tubulin polymerization inhibitor | TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA3D|TUBA3E|TUBA4A|TUBB|TUBB1|TUBB2A|TUBB2B|TUBB3|TUBB4A|TUBB4B|TUBB6|TUBB8 | t | TUBA1A | C1=CC2CC(c3ccc4c(c3)C35CCN6CC=CC(CCC3N4)C65)c3[nH]c4ccccc4c3CN(C1)C2 | null | 37 | null |
plx-4720 | null | global | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F | plx-4720 | null | null | null | null | O=C(c1ccccc1)c1c[nH]c2ncccc12 | null | 6 | 6 |
azd5363 | inhibitor | global | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCC(S(C)(=O)=O)CC2)CC1 | azd5363 | AKT inhibitor | AKT1|AKT2|AKT3 | A | AKT1 | O=C(Cc1ccccc1)NC1CCN(CCC(c2ccccc2)C2CCCCC2)CC1 | null | 45 | null |
pd173074 | null | global | CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1 | pd173074 | null | null | null | null | c1ccc(-c2cnc3ncncc3c2)cc1 | null | 23 | null |
i-bet-762 | inhibitor | global | CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21 | i-bet-762 | bromodomain inhibitor | BRD2|BRD3|BRD4 | b | BRD2 | c1ccc(C2=NCc3nncn3-c3ccccc32)cc1 | null | 30 | null |
luminespib | null | global | CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 | luminespib | null | null | null | null | c1ccc(-c2oncc2-c2ccc(CN3CCOCC3)cc2)cc1 | null | 37 | null |
camptothecin | inhibitor | global | CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O | camptothecin | topoisomerase inhibitor | TOP1 | t | TOP1 | O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3 | null | 37 | null |
bi-2536 | inhibitor | global | CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O | bi-2536 | PLK inhibitor | BRD4|PLK1|PLK2|PLK3 | P | BRD4 | O=C1CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCNCC4)cc3)ncc2N1 | null | 43 | null |
vinblastine | inhibitor | global | CC[C@]1(O)CC2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC | vinblastine | microtubule inhibitor|tubulin polymerization inhibitor | JUN|TUBA1A|TUBB|TUBD1|TUBE1|TUBG1 | m | JUN | C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 | null | 37 | null |
tamoxifen | (SERM) | global | CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1 | tamoxifen | estrogen receptor antagonist|selective estrogen receptor modulator (SERM) | EBP|ESR1|ESR2|GPER1|PRKCA|PRKCB|PRKCD|PRKCE|PRKCG|PRKCI|PRKCQ|PRKCZ | e | EBP | C(=C(c1ccccc1)c1ccccc1)c1ccccc1 | null | 35 | null |
sn-38 | inhibitor | global | CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc5ccc(O)cc15 | sn-38 | topoisomerase inhibitor | TOP1 | t | TOP1 | O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3 | null | 37 | null |
irinotecan | inhibitor | global | CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc12 | irinotecan | topoisomerase inhibitor | TOP1|TOP1MT | t | TOP1 | O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2cc(OC(=O)N4CCC(N5CCCCC5)CC4)ccc2nc1-3 | null | 37 | null |
cct-018159 | null | global | CCc1cc(-c2n[nH]c(C)c2-c2ccc3OCCOc3c2)c(O)cc1O | cct-018159 | null | null | null | null | c1ccc(-c2n[nH]cc2-c2ccc3c(c2)OCCO3)cc1 | null | 14 | 14 |
gsk1904529a | ligand | global | CCc1cc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2ccc(OC)c(c2)C(=O)Nc2c(F)cccc2F)c(OC)cc1N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O | gsk1904529a | IGF-1 inhibitor|insulin growth factor receptor inhibitor|insulin receptor ligand | IGF1R|INSR | I | IGF1R | O=C(Nc1ccccc1)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC(N5CCNCC5)CC4)cc3)n2)c1 | null | 43 | null |
dinaciclib | inhibitor | global | CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12 | dinaciclib | CDK inhibitor | CDK1|CDK2|CDK5|CDK9 | C | CDK1 | c1c[nH+]cc(CNc2cc(N3CCCCC3)nc3ccnn23)c1 | null | 22 | null |
gsk269962a | null | global | CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21 | gsk269962a | null | null | null | null | O=C(Nc1cccc(Oc2cc3[nH]c(-c4cnon4)nc3cn2)c1)c1ccc(OCCN2CCOCC2)cc1 | null | 5 | 5 |
ribociclib | inhibitor | global | CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 | ribociclib | CDK inhibitor | CDK4|CDK6 | C | CDK4 | c1cc(Nc2ncc3ccn(C4CCCC4)c3n2)ncc1N1CCNCC1 | null | 194 | null |
sb590885 | null | global | CN(C)CCOc1ccc(cc1)-c1nc(c([nH]1)-c1ccc2c(CC\C2=N\O)c1)-c1ccncc1 | sb590885 | null | null | null | null | N=C1CCc2cc(-c3[nH]c(-c4ccccc4)nc3-c3ccncc3)ccc21 | null | 4 | 4 |
abt737 | null | global | CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 | abt737 | null | null | null | null | O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)cc1)c1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1 | null | 10 | 10 |
afatinib | inhibitor | global | CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 | afatinib | EGFR inhibitor | EGFR|ERBB2|ERBB4 | E | EGFR | c1ccc(Nc2ncnc3cc(OC4CCOC4)ccc23)cc1 | null | 5 | 5 |
dacarbazine | agent | global | CN(C)\N=N\c1[nH]cnc1C(N)=O | dacarbazine | DNA alkylating agent | PGD|POLA2 | D | PGD | c1c[nH]cn1 | null | 27 | null |
methotrexate | inhibitor | global | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O | methotrexate | dihydrofolate reductase inhibitor | DHFR | d | DHFR | c1ccc(NCc2cnc3ncncc3n2)cc1 | null | 26 | null |
elesclomol | inducer | global | CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1 | elesclomol | oxidative stress inducer | HSPA1A | o | HSPA1A | O=C(CC(=O)NNC(=S)c1ccccc1)NNC(=S)c1ccccc1 | null | 9 | 9 |
tozasertib | inhibitor | global | CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 | tozasertib | Aurora kinase inhibitor|Bcr-Abl kinase inhibitor|FLT3 inhibitor|JAK inhibitor | AURKA|AURKB|AURKC|LCK | A | AURKA | O=C(Nc1ccc(Sc2nc(Nc3cc[nH]n3)cc(N3CCNCC3)n2)cc1)C1CC1 | null | 43 | null |
mk-1775 | inhibitor | global | CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1 | mk-1775 | WEE1 kinase inhibitor | WEE1 | W | WEE1 | O=c1[nH]n(-c2ccccn2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12 | null | 43 | null |
sapitinib | null | global | CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1 | sapitinib | null | null | null | null | c1ccc(Nc2ncnc3ccc(OC4CCNCC4)cc23)cc1 | null | 13 | 13 |
sorafenib | inhibitor | global | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 | sorafenib | FLT3 inhibitor|KIT inhibitor|PDGFR tyrosine kinase receptor inhibitor|RAF inhibitor|RET tyrosine kinase inhibitor|VEGFR inhibitor | BRAF|DDR2|FGFR1|FLT1|FLT3|FLT4|KDR|KIT|PDGFRB|RAF1|RET | F | BRAF | O=C(Nc1ccccc1)Nc1ccc(Oc2ccncc2)cc1 | null | 6 | 6 |
axitinib | inhibitor | global | CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1 | axitinib | PDGFR tyrosine kinase receptor inhibitor|VEGFR inhibitor | CSF1|FLT1|FLT4|KDR|PLK4 | P | CSF1 | C(=Cc1n[nH]c2cc(Sc3ccccc3)ccc12)c1ccccn1 | null | 4 | 4 |
ve-822 | inhibitor | global | CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1 | ve-822 | ATR kinase inhibitor | ATM|ATR|MTOR|PIK3CG | A | ATM | c1ccc(-c2cc(-c3cncc(-c4ccccc4)n3)on2)cc1 | null | 29 | null |
rucaparib | inhibitor | global | CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23 | rucaparib | PARP inhibitor | PARP1|PARP2 | P | PARP1 | O=C1NCCc2c(-c3ccccc3)[nH]c3cccc1c23 | null | 23 | null |
lcl161 | null | global | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 | lcl161 | null | null | null | null | O=C(c1ccccc1)c1csc(C2CCCN2C(=O)CC2CCCCC2)n1 | null | 45 | null |
staurosporine | null | global | CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 | staurosporine | null | null | null | null | O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCCC3O1 | null | 28 | null |
obatoclax mesylate | null | global | COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C.CS(=O)(=O)O | obatoclax mesylate | null | null | null | null | C1=CC(c2cc3ccccc3[nH]2)=NC1=Cc1ccc[nH]1 | null | 28 | null |
tanespimycin | inhibitor | global | COC1CC(C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C\C(OC)C(OC(N)=O)\C(C)=C\C(C)C1O)C2=O | tanespimycin | HSP inhibitor | HSP90AA1 | H | HSP90AA1 | O=C1C=C2CCCCCCC=CCCC=CC=CC(=O)NC(=C1)C2=O | null | 25 | null |
temsirolimus | inhibitor | global | COC1CC(CC(C)C2CC(=O)C(C)\C=C(C)\C(O)C(OC)C(=O)C(C)CC(C)\C=C\C=C\C=C(C)\C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)OC)CCC1OC(=O)C(C)(CO)CO | temsirolimus | mTOR inhibitor | MTOR | m | MTOR | O=C1CCC=CCC(=O)CC(CCC2CCCCC2)OC(=O)C2CCCCN2C(=O)C(=O)C2CCCC(CCC=CC=CC=CCCC1)O2 | null | 45 | null |
erlotinib | inhibitor | global | COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC | erlotinib | EGFR inhibitor | EGFR|NR1I2 | E | EGFR | c1ccc(Nc2ncnc3ccccc23)cc1 | null | 13 | 13 |
sepantronium bromide | null | global | COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O.[Br-] | sepantronium bromide | null | null | null | null | O=C1c2ccccc2C(=O)c2c1[nH+]cn2Cc1cnccn1 | null | 63 | null |
prima-1met | null | global | COC[C@]1(CO)[N@@]2CC[C@@H](CC2)C1=O | prima-1met | null | null | null | null | O=C1CN2CCC1CC2 | null | 5 | 5 |
rapamycin | null | global | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | rapamycin | null | null | null | null | O=C1CCC=CCC(=O)CC(CCC2CCCCC2)OC(=O)C2CCCCN2C(=O)C(=O)C2CCCC(CCC=CC=CC=CCCC1)O2 | null | 45 | null |
mycophenolic acid | null | global | COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O | mycophenolic acid | null | null | null | null | O=C1OCc2ccccc21 | null | 19 | 19 |
piperlongumine | null | global | COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC | piperlongumine | null | null | null | null | O=C1C=CCCN1C(=O)C=Cc1ccccc1 | null | 7 | 7 |
azd4547 | inhibitor | global | COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1 | azd4547 | FGFR inhibitor | FGFR1|FGFR2|FGFR3|FGFR4|IGF1R|KDR | F | FGFR1 | O=C(Nc1cc(CCc2ccccc2)[nH]n1)c1ccc(N2CCNCC2)cc1 | null | 13 | 13 |
refametinib | inhibitor | global | COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1 | refametinib | MEK inhibitor | MAP2K1|MAP2K2 | M | MAP2K1 | O=S(=O)(Nc1ccccc1Nc1ccccc1)C1CC1 | null | 6 | 6 |
bosutinib | inhibitor | global | COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl | bosutinib | Abl kinase inhibitor|Bcr-Abl kinase inhibitor|SRC inhibitor | ABL1|BCR|CAMK1D|CAMK2G|CDK2|FRK|FYN|HCK|LYN|MAP2K1|MAP2K2|MAP3K2|MAP4K5|SRC|STK10|STK24|STK4|TNK2|TXK | A | ABL1 | c1ccc(Nc2ccnc3cc(OCCCN4CCNCC4)ccc23)cc1 | null | 13 | 13 |
alisertib | inhibitor | global | COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O | alisertib | Aurora kinase inhibitor | AURKA | A | AURKA | c1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2)=NC3)cc1 | null | 43 | null |
rvx-208 | null | global | COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1 | rvx-208 | null | null | null | null | O=c1[nH]c(-c2ccccc2)nc2ccccc12 | null | 7 | 7 |
teniposide | inhibitor | global | COc1cc(cc(OC)c1O)[C@H]1[C@@H]2C(COC2=O)C(O[C@@H]2O[C@@H]3CO[C@H](OC3[C@H](O)[C@H]2O)c2cccs2)c2cc3OCOc3cc12 | teniposide | topoisomerase inhibitor | TOP2A|TOP2B | t | TOP2A | O=C1OCC2C(OC3CCC4OC(c5cccs5)OCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4 | null | 14 | 14 |
zm447439 | null | global | COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1 | zm447439 | null | null | null | null | O=C(Nc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)cc1)c1ccccc1 | null | 4 | 4 |
foretinib | inhibitor | global | COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1 | foretinib | VEGFR inhibitor | FLT1|FLT4|KDR|MET | V | FLT1 | O=C(Nc1ccccc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCOCC5)ccc34)cc2)CC1 | null | 13 | 13 |
cediranib | inhibitor | global | COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1 | cediranib | KIT inhibitor|VEGFR inhibitor | CSF1R|FLT1|FLT3|FLT4|KDR|KIT|PDGFRA|PDGFRB | K | CSF1R | c1nc(Oc2ccc3[nH]ccc3c2)c2ccc(OCCCN3CCCC3)cc2n1 | null | 13 | 13 |
dihydrorotenone | null | global | COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)CC(C(C)C)O4 | dihydrorotenone | null | null | null | null | O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 | null | 13 | 13 |
a-366 | inhibitor | global | COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1 | a-366 | histone lysine methyltransferase inhibitor | EHMT1|EHMT2 | h | EHMT1 | C1=Nc2cc(OCCCN3CCCC3)ccc2C12CCC2 | null | 15 | 15 |
lmp744 | null | global | COc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 | lmp744 | null | null | null | null | O=C1c2cc3c(cc2-c2[nH]c(=O)c4ccccc4c21)OCO3 | null | 14 | 14 |
unc0379 | null | global | COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC | unc0379 | null | null | null | null | c1ccc2c(NCCCCCN3CCCC3)nc(N3CCCC3)nc2c1 | null | 1 | 1 |
gefitinib | inhibitor | global | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | gefitinib | EGFR inhibitor | EGFR | E | EGFR | c1ccc(Nc2ncnc3ccc(OCCCN4CCOCC4)cc23)cc1 | null | 13 | 13 |
azd3759 | inhibitor | global | COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C | azd3759 | EGFR inhibitor | EGFR | E | EGFR | O=C(Oc1ccc2ncnc(Nc3ccccc3)c2c1)N1CCNCC1 | null | 13 | 13 |
azd2014 | inhibitor | global | COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO | azd2014 | mTOR inhibitor | MTOR | m | MTOR | c1ccc(-c2ccc3c(N4CCOCC4)nc(N4CCOCC4)nc3n2)cc1 | null | 22 | null |
pci-34051 | inhibitor | global | COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1 | pci-34051 | HDAC inhibitor | HDAC1|HDAC10|HDAC6|HDAC8 | H | HDAC1 | c1ccc(Cn2ccc3ccccc32)cc1 | null | 7 | 7 |
yk-4-279 | inhibitor | global | COc1ccc(cc1)C(=O)CC1(O)C(=O)Nc2c1c(Cl)ccc2Cl | yk-4-279 | apoptosis inhibitor | EWSR1|FLI1 | a | EWSR1 | O=C(CC1C(=O)Nc2ccccc21)c1ccccc1 | null | 9 | 9 |
azd8055 | inhibitor | global | COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C | azd8055 | mTOR inhibitor | MTOR | m | MTOR | c1ccc(-c2ccc3c(N4CCOCC4)nc(N4CCOCC4)nc3n2)cc1 | null | 22 | null |
epirubicin | inhibitor | global | COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO | epirubicin | topoisomerase inhibitor | CHD1|TOP2A | t | CHD1 | O=C1c2ccccc2C(=O)c2cc3c(cc21)CCCC3OC1CCCCO1 | null | 37 | null |
osi-027 | inhibitor | global | COc1cccc2cc([nH]c12)-c1nc([C@@H]2CC[C@@H](CC2)C(O)=O)n2ncnc(N)c12 | osi-027 | mTOR inhibitor | MTOR | m | MTOR | c1ccc2[nH]c(-c3nc(C4CCCCC4)n4ncncc34)cc2c1 | null | 37 | null |
pfi-1 | inhibitor | global | COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2 | pfi-1 | bromodomain inhibitor | BRD4 | b | BRD4 | O=C1NCc2cc(NS(=O)(=O)c3ccccc3)ccc2N1 | null | 4 | 4 |
nelarabine | inhibitor | global | COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O | nelarabine | DNA synthesis inhibitor|T cell inhibitor | POLA1 | D | POLA1 | c1ncc2ncn(C3CCCO3)c2n1 | null | 10 | 10 |
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