The full dataset viewer is not available (click to read why). Only showing a preview of the rows.
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 ({'DepMap_ID', 'Cellosaurus_NCIt_id', 'sample_collection_site', 'model_manipulation_details', 'cell_line_name', 'lineage_subtype', 'parent_depmap_id', 'patient_id', 'stripped_cell_line_name', 'primary_disease', 'WTSI_Master_Cell_ID', 'CCLE_Name', 'age', 'Subtype', 'Cellosaurus_issues', 'sex', 'default_growth_pattern', 'primary_or_metastasis', 'Cellosaurus_NCIt_disease', 'lineage_sub_subtype', 'depmap_public_comments', 'COSMICID', 'lineage', 'RRID', 'alias', 'Sanger_Model_ID', 'model_manipulation', 'lineage_molecular_subtype'}) and 12 missing columns ({'iv1', 'main_target', 'index', 'type', 'focus_scaffold', 'first_letter', 'focus_leiden', 'leiden', 'moa', 'target', 'scaffold', 'smiles'}).

This happened while the csv dataset builder was generating data using

hf://datasets/theislab/Prophet/custom_splits_info/sample_info.csv (at revision 5e0b5c46231e4f0cb3122d8888cf0116804cbe94)

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 "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1831, in _prepare_split_single
                  writer.write_table(table)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/arrow_writer.py", line 644, in write_table
                  pa_table = table_cast(pa_table, self._schema)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2272, in table_cast
                  return cast_table_to_schema(table, schema)
                File "/src/services/worker/.venv/lib/python3.9/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 1451, 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 994, in stream_convert_to_parquet
                  builder._prepare_split(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1702, in _prepare_split
                  for job_id, done, content in self._prepare_split_single(
                File "/src/services/worker/.venv/lib/python3.9/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 ({'DepMap_ID', 'Cellosaurus_NCIt_id', 'sample_collection_site', 'model_manipulation_details', 'cell_line_name', 'lineage_subtype', 'parent_depmap_id', 'patient_id', 'stripped_cell_line_name', 'primary_disease', 'WTSI_Master_Cell_ID', 'CCLE_Name', 'age', 'Subtype', 'Cellosaurus_issues', 'sex', 'default_growth_pattern', 'primary_or_metastasis', 'Cellosaurus_NCIt_disease', 'lineage_sub_subtype', 'depmap_public_comments', 'COSMICID', 'lineage', 'RRID', 'alias', 'Sanger_Model_ID', 'model_manipulation', 'lineage_molecular_subtype'}) and 12 missing columns ({'iv1', 'main_target', 'index', 'type', 'focus_scaffold', 'first_letter', 'focus_leiden', 'leiden', 'moa', 'target', 'scaffold', 'smiles'}).
              
              This happened while the csv dataset builder was generating data using
              
              hf://datasets/theislab/Prophet/custom_splits_info/sample_info.csv (at revision 5e0b5c46231e4f0cb3122d8888cf0116804cbe94)
              
              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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