molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL227934 |
|
Ki |
= |
23.0 |
nM |
334.42 |
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 |
Homo sapiens |
CHEMBL3998492 |
cell-based format |
CHEMBL4089150 |
OBDepict
HO
N
O
N
H
O
H
H
H
H
N
|
Ki |
= |
40.0 |
nM |
363.42 |
O=C1/C(=N/O)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 |
Homo sapiens |
CHEMBL3998492 |
cell-based format |
CHEMBL4103909 |
OBDepict
HC
O
N
O
N
H
O
H
H
H
H
N
|
IC50 |
= |
52.0 |
nM |
401.47 |
C#CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL4096857 |
OBDepict
CH
3
NH
O
N
H
N
H
O
H
H
H
O
|
Ki |
= |
67.0 |
nM |
405.5 |
CCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 |
Homo sapiens |
CHEMBL3998492 |
cell-based format |
CHEMBL4060962 |
OBDepict
NH
2
N
H
N
H
O
H
H
H
O
|
IC50 |
= |
77.0 |
nM |
349.43 |
Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL4518537 |
OBDepict
CH
3
NH
O
H
O
N
H
O
H
H
H
H
N
|
Ki |
= |
91.0 |
nM |
405.5 |
CCC(=O)N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL4342368 |
cell-based format |
CHEMBL227934 |
OBDepict
O
N
H
O
H
H
H
H
N
|
IC50 |
= |
93.0 |
nM |
334.42 |
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL4079657 |
OBDepict
H
2
C
O
N
O
N
H
O
H
H
H
H
N
|
IC50 |
= |
95.0 |
nM |
403.48 |
C=CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL4089150 |
OBDepict
HO
N
O
N
H
O
H
H
H
H
N
|
IC50 |
= |
97.0 |
nM |
363.42 |
O=C1/C(=N/O)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL4102677 |
OBDepict
H
3
C
O
N
O
N
H
O
H
H
H
H
N
|
IC50 |
= |
100.0 |
nM |
377.44 |
CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL4068867 |
OBDepict
H
3
C
O
N
O
N
H
O
H
H
H
H
N
|
IC50 |
= |
110.0 |
nM |
405.5 |
CCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL4086212 |
OBDepict
O
N
N
O
H
O
H
H
H
H
N
|
IC50 |
= |
170.0 |
nM |
453.54 |
O=C1/C(=N/OCc2ccccc2)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL4518537 |
OBDepict
CH
3
NH
O
H
O
N
H
O
H
H
H
H
N
|
IC50 |
= |
173.0 |
nM |
405.5 |
CCC(=O)N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL4342371 |
cell-based format |
CHEMBL4102677 |
OBDepict
H
3
C
O
N
O
N
H
O
H
H
H
H
N
|
Ki |
= |
189.0 |
nM |
377.44 |
CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL3998492 |
cell-based format |
CHEMBL4447664 |
OBDepict
O
N
H
NH
2
H
H
O
H
H
H
N
|
IC50 |
= |
194.0 |
nM |
349.43 |
N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL4342371 |
cell-based format |
CHEMBL4096505 |
OBDepict
H
3
C
O
O
O
N
O
N
H
O
H
H
H
H
N
|
IC50 |
= |
220.0 |
nM |
435.48 |
COC(=O)CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL4068867 |
OBDepict
H
3
C
O
N
O
N
H
O
H
H
H
H
N
|
Ki |
= |
241.0 |
nM |
405.5 |
CCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL3998492 |
cell-based format |
CHEMBL4087535 |
OBDepict
H
3
C
O
N
O
N
H
O
H
H
H
H
N
|
IC50 |
= |
250.0 |
nM |
433.55 |
CCCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL4060206 |
OBDepict
CH
3
H
3
C
O
N
O
N
H
O
H
H
H
H
N
|
IC50 |
= |
260.0 |
nM |
419.53 |
CC(C)CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL4096154 |
OBDepict
CH
3
O
N
O
N
H
O
H
H
H
H
N
|
IC50 |
= |
370.0 |
nM |
419.53 |
CCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL4079657 |
OBDepict
H
2
C
O
N
O
N
H
O
H
H
H
H
N
|
Ki |
= |
370.0 |
nM |
403.48 |
C=CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL3998492 |
cell-based format |
CHEMBL4096857 |
OBDepict
CH
3
NH
O
N
H
N
H
O
H
H
H
O
|
IC50 |
= |
540.0 |
nM |
405.5 |
CCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL465161 |
OBDepict
O
O
H
H
3
C
H
HO
O
O
O
H
H
O
H
HO
H
O
CH
3
CH
3
H
3
C
|
IC50 |
= |
690.0 |
nM |
408.4 |
C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O |
Homo sapiens |
CHEMBL915381 |
cell-based format |
CHEMBL4066164 |
OBDepict
O
N
N
O
H
O
H
H
H
H
N
|
IC50 |
= |
690.0 |
nM |
467.57 |
O=C1/C(=N/OCCc2ccccc2)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL4061219 |
OBDepict
CH
3
O
O
O
N
O
N
H
O
H
H
H
H
N
|
IC50 |
= |
720.0 |
nM |
477.56 |
COC(=O)CCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL3998487 |
cell-based format |
CHEMBL4447664 |
OBDepict
O
N
H
NH
2
H
H
O
H
H
H
N
|
Ki |
= |
741.0 |
nM |
349.43 |
N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 |
Homo sapiens |
CHEMBL4342368 |
cell-based format |
CHEMBL2113267 |
OBDepict
O
O
H
H
3
C
H
H
H
OH
O
O
O
O
H
HO
H
HO
H
O
CH
3
CH
3
H
3
C
|
IC50 |
= |
780.0 |
nM |
424.4 |
C[C@@H]1C(=O)O[C@@H]2[C@H]1[C@@]13OC4OC(=O)[C@H](O)C45[C@H](C(C)(C)C)[C@@H](O)C(OC1=O)[C@]53[C@H]2O |
Homo sapiens |
CHEMBL915380 |
cell-based format |
CHEMBL4849489 |
OBDepict
CH
3
NH
O
NH
O
N
H
N
H
O
H
H
H
O
|
IC50 |
= |
780.0 |
nM |
532.69 |
CCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 |
Homo sapiens |
CHEMBL4820881 |
cell-based format |