molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL38 |
|
IC50 |
= |
0.62 |
nM |
300.44 |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 |
Homo sapiens |
CHEMBL806262 |
single protein format |
CHEMBL38 |
OBDepict
CH
3
CH
3
CH
3
H
3
C
CH
3
O
OH
|
Ki |
= |
0.7 |
nM |
300.44 |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 |
Homo sapiens |
CHEMBL806272 |
single protein format |
CHEMBL36768 |
OBDepict
HO
O
CH
3
H
3
C
H
3
C
CH
3
|
Ki |
= |
2.0 |
nM |
358.48 |
CC1(C)CCC(C)(C)c2cc3cc(-c4ccc(C(=O)O)cc4)ccc3cc21 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL131850 |
OBDepict
HO
O
S
N
N
H
3
C
H
3
C
CH
3
CH
3
|
IC50 |
= |
2.0 |
nM |
392.52 |
CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)cs3)cnc21 |
Homo sapiens |
CHEMBL800489 |
single protein format |
CHEMBL336311 |
OBDepict
HO
O
S
N
N
N
CH
3
H
3
C
H
3
C
CH
3
|
IC50 |
= |
3.6 |
nM |
393.51 |
CC1(C)CCC(C)(C)c2nc(-c3csc(-c4ccc(C(=O)O)cc4)n3)cnc21 |
Homo sapiens |
CHEMBL800489 |
single protein format |
CHEMBL132033 |
OBDepict
HO
O
O
N
N
CH
3
H
3
C
H
3
C
CH
3
|
IC50 |
= |
4.6 |
nM |
376.46 |
CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)o3)cnc21 |
Homo sapiens |
CHEMBL800489 |
single protein format |
CHEMBL275311 |
OBDepict
CH
3
H
3
C
CH
3
CH
3
H
3
C
O
OH
|
Ki |
= |
5.0 |
nM |
348.49 |
C/C(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL74826 |
OBDepict
CH
3
O
H
3
C
H
3
C
CH
3
CH
3
O
OH
|
Ki |
= |
13.0 |
nM |
324.42 |
COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C(C)(C)C |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL131810 |
OBDepict
HO
O
S
N
N
CH
3
H
3
C
H
3
C
CH
3
|
IC50 |
= |
17.0 |
nM |
392.52 |
CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)s3)cnc21 |
Homo sapiens |
CHEMBL800489 |
single protein format |
CHEMBL705 |
OBDepict
CH
3
CH
3
CH
3
H
3
C
CH
3
O
OH
|
IC50 |
= |
17.0 |
nM |
300.44 |
CC1=C(/C=C/C(C)=CC=CC(C)=CC(=O)O)C(C)(C)CCC1 |
Homo sapiens |
CHEMBL877733 |
single protein format |
CHEMBL75848 |
OBDepict
OH
O
O
H
3
C
H
3
C
CH
3
CH
3
|
Ki |
= |
19.0 |
nM |
362.47 |
CC1(C)CCC(C)(C)c2cc(C3=Cc4ccc(C(=O)O)cc4OC3)ccc21 |
Homo sapiens |
CHEMBL798023 |
single protein format |
CHEMBL705 |
OBDepict
CH
3
CH
3
CH
3
H
3
C
CH
3
O
OH
|
Ki |
= |
20.0 |
nM |
300.44 |
CC1=C(/C=C/C(C)=CC=CC(C)=CC(=O)O)C(C)(C)CCC1 |
Homo sapiens |
CHEMBL801569 |
single protein format |
CHEMBL146646 |
OBDepict
OH
O
HO
|
Ki |
= |
20.0 |
nM |
374.48 |
O=C(O)c1ccc(/C=C/c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL134375 |
OBDepict
HO
O
N
H
CH
3
H
3
C
H
3
C
CH
3
|
IC50 |
= |
21.0 |
nM |
373.5 |
CC1(C)CCC(C)(C)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)ccc21 |
Homo sapiens |
CHEMBL800488 |
single protein format |
CHEMBL275311 |
OBDepict
CH
3
H
3
C
CH
3
CH
3
H
3
C
O
OH
|
IC50 |
= |
26.0 |
nM |
348.49 |
C/C(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C |
Homo sapiens |
CHEMBL877733 |
single protein format |
CHEMBL345022 |
OBDepict
CH
3
HO
H
3
C
O
OH
|
Ki |
= |
27.0 |
nM |
350.46 |
C/C(=Cc1ccc(C(=O)O)cc1)c1ccc(O)c(C2(C)CCCCC2)c1 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL131925 |
OBDepict
HO
O
O
N
N
H
3
C
H
3
C
CH
3
CH
3
|
IC50 |
= |
27.0 |
nM |
376.46 |
CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)co3)cnc21 |
Homo sapiens |
CHEMBL800489 |
single protein format |
CHEMBL356326 |
OBDepict
CH
3
O
CH
3
CH
3
O
OH
|
Ki |
= |
29.0 |
nM |
364.49 |
COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C1(C)CCCCC1 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL74331 |
OBDepict
OH
O
CH
3
CH
3
CH
3
H
3
C
H
3
C
|
Ki |
= |
32.0 |
nM |
314.47 |
CC(/C=C/C1CC1/C=C/C1=CC(C)(C)CCC1(C)C)=CC(=O)O |
Homo sapiens |
CHEMBL798026 |
single protein format |
CHEMBL146636 |
OBDepict
OH
HO
O
OH
|
Ki |
= |
34.0 |
nM |
456.58 |
O=C(O)c1ccc2cc(-c3ccc(CC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL25361 |
OBDepict
HO
O
CH
3
H
3
C
H
3
C
CH
3
|
Ki |
= |
40.0 |
nM |
358.48 |
CC1(C)CCC(C)(C)c2cc(-c3ccc4cc(C(=O)O)ccc4c3)ccc21 |
Homo sapiens |
CHEMBL798023 |
single protein format |
CHEMBL550796 |
OBDepict
CH
3
CH
3
O
O
O
OH
CH
3
H
3
C
H
3
C
CH
3
|
IC50 |
= |
40.0 |
nM |
380.48 |
CC(=Cc1coc2cc3c(cc2c1=O)C(C)(C)CCC3(C)C)/C=C(C)C(=O)O |
Homo sapiens |
CHEMBL1063215 |
single protein format |
CHEMBL421773 |
OBDepict
CH
3
OH
O
OH
|
Ki |
= |
53.0 |
nM |
388.51 |
C/C(=Cc1ccc(C(=O)O)cc1)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL357917 |
OBDepict
HO
O
OH
|
Ki |
= |
72.0 |
nM |
440.58 |
O=C(O)c1ccc2cc(-c3ccc(CCCO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL1180 |
OBDepict
HO
O
OH
|
Ki |
= |
77.0 |
nM |
398.5 |
O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL348449 |
OBDepict
CH
3
HO
H
3
C
H
3
C
CH
3
O
OH
|
Ki |
= |
85.0 |
nM |
310.39 |
C/C(=Cc1ccc(C(=O)O)cc1)c1ccc(O)c(C(C)(C)C)c1 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL146449 |
OBDepict
CH
3
O
CH
3
O
OH
|
Ki |
= |
95.0 |
nM |
402.53 |
COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL148231 |
OBDepict
OH
CH
3
O
OH
|
Ki |
= |
121.0 |
nM |
360.45 |
CC1(c2cc(-c3ccc4cc(C(=O)O)ccc4c3)ccc2O)CCCCC1 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL89241 |
OBDepict
H
3
C
CH
3
H
3
C
CH
3
CH
3
CH
3
H
3
C
H
3
C
O
HO
|
Ki |
= |
124.0 |
nM |
340.51 |
CC(/C=C/C=C(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)O |
Homo sapiens |
CHEMBL801569 |
single protein format |
CHEMBL1265 |
OBDepict
CH
3
O
O
HO
|
Ki |
= |
130.0 |
nM |
412.53 |
COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2 |
Homo sapiens |
CHEMBL798023 |
single protein format |
CHEMBL1023 |
OBDepict
CH
3
CH
2
H
3
C
H
3
C
CH
3
CH
3
O
OH
|
Ki |
= |
130.0 |
nM |
348.49 |
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C |
Homo sapiens |
CHEMBL798025 |
single protein format |
CHEMBL75048 |
OBDepict
OH
H
H
H
O
O
OH
|
Ki |
= |
148.0 |
nM |
402.49 |
O=C(O)c1ccc2c(c1)OCC(c1ccc(O)c(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c1)=C2 |
Homo sapiens |
CHEMBL798023 |
single protein format |
CHEMBL337003 |
OBDepict
H
N
N
N
CH
3
H
3
C
H
3
C
CH
3
O
HO
|
IC50 |
= |
150.0 |
nM |
375.47 |
CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)c[nH]3)cnc21 |
Homo sapiens |
CHEMBL800489 |
single protein format |
CHEMBL147545 |
OBDepict
OH
OH
O
O
OH
|
Ki |
= |
151.0 |
nM |
472.58 |
O=C(O)c1ccc2cc(-c3ccc(OCC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL357603 |
OBDepict
HO
OH
O
HO
|
Ki |
= |
153.0 |
nM |
442.56 |
O=C(O)c1ccc2cc(-c3ccc(C(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL345298 |
OBDepict
CH
3
O
CH
3
O
OH
|
Ki |
= |
160.0 |
nM |
374.48 |
COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C1(C)CCCCC1 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL75732 |
OBDepict
CH
3
O
H
H
H
O
O
HO
|
Ki |
= |
174.0 |
nM |
416.52 |
COc1ccc(C2=Cc3ccc(C(=O)O)cc3OC2)cc1C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 |
Homo sapiens |
CHEMBL798023 |
single protein format |
CHEMBL74218 |
OBDepict
HO
O
OH
CH
3
H
3
C
CH
3
|
Ki |
= |
200.0 |
nM |
320.39 |
CC(C)(C)c1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O |
Homo sapiens |
CHEMBL798023 |
single protein format |
CHEMBL284937 |
OBDepict
CH
3
CH
3
CH
3
H
3
C
H
3
C
CH
3
O
OH
|
IC50 |
= |
250.0 |
nM |
376.54 |
CCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C |
Homo sapiens |
CHEMBL877733 |
single protein format |
CHEMBL305760 |
OBDepict
O
NH
O
CH
3
OH
OH
O
HO
OH
CH
3
CH
3
CH
3
CH
3
|
Ki |
= |
280.0 |
nM |
475.58 |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2OC(C(=O)O)C(O)C(O)C2O)C(C)(C)CCC1 |
Homo sapiens |
CHEMBL799680 |
single protein format |
CHEMBL133725 |
OBDepict
H
N
N
N
CH
3
CH
3
O
OH
H
3
C
H
3
C
|
IC50 |
= |
310.0 |
nM |
375.47 |
CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cnc21 |
Homo sapiens |
CHEMBL800490 |
single protein format |
CHEMBL422490 |
OBDepict
HO
O
OH
|
Ki |
= |
386.0 |
nM |
412.53 |
O=C(O)c1ccc2cc(-c3ccc(CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL146092 |
OBDepict
CH
3
O
H
3
C
H
3
C
CH
3
O
OH
|
Ki |
= |
426.0 |
nM |
334.42 |
COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C(C)(C)C |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL111589 |
OBDepict
CH
3
O
H
3
C
CH
3
H
3
C
H
3
C
CH
3
CH
3
O
OH
|
Ki |
= |
437.0 |
nM |
368.52 |
COc1cc2c(cc1/C(C)=CC=CC(C)=CC(=O)O)C(C)(C)CCC2(C)C |
Homo sapiens |
CHEMBL798019 |
single protein format |
CHEMBL308170 |
OBDepict
OH
O
O
HO
CH
3
CH
3
H
3
C
H
3
C
H
3
C
CH
3
|
Ki |
= |
531.0 |
nM |
380.48 |
CC(C)(C)c1cc(C2=Cc3ccc(C(=O)O)cc3OC2)cc(C(C)(C)C)c1O |
Homo sapiens |
CHEMBL798023 |
single protein format |
CHEMBL32505 |
OBDepict
CH
3
CH
3
CH
3
CH
3
H
3
C
H
3
C
O
OH
|
IC50 |
= |
645.0 |
nM |
362.51 |
C/C(=Cc1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C |
Homo sapiens |
CHEMBL877733 |
single protein format |
CHEMBL66228 |
OBDepict
OH
O
OH
N
H
OH
HO
O
H
3
C
H
3
C
CH
3
CH
3
CH
3
|
Ki |
= |
710.0 |
nM |
461.6 |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1 |
Homo sapiens |
CHEMBL798024 |
single protein format |
CHEMBL3894222 |
OBDepict
Cl
O
Cl
N
N
F
O
OH
|
IC50 |
= |
800.0 |
nM |
417.22 |
O=C(O)c1ccc(-n2nc(Oc3c(Cl)cccc3Cl)c3c(F)cccc32)cc1 |
Homo sapiens |
CHEMBL3868204 |
cell-based format |
CHEMBL342051 |
OBDepict
OH
O
O
H
3
C
CH
3
|
Ki |
= |
860.0 |
nM |
332.4 |
CC1(C)CCOc2ccc(-c3ccc4cc(C(=O)O)ccc4c3)cc21 |
Homo sapiens |
CHEMBL798022 |
single protein format |
CHEMBL96184 |
OBDepict
CH
2
H
3
C
CH
3
CH
3
H
3
C
O
HO
|
Ki |
= |
887.0 |
nM |
334.46 |
C=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C |
Homo sapiens |
CHEMBL801568 |
single protein format |