molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL275311 |
|
Ki |
= |
0.5 |
nM |
348.49 |
C/C(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C |
Homo sapiens |
CHEMBL818520 |
single protein format |
CHEMBL38 |
OBDepict
CH
3
CH
3
CH
3
H
3
C
CH
3
O
OH
|
Ki |
= |
0.5 |
nM |
300.44 |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 |
Homo sapiens |
CHEMBL820187 |
single protein format |
CHEMBL705 |
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)=CC=CC(C)=CC(=O)O)C(C)(C)CCC1 |
Homo sapiens |
CHEMBL818520 |
single protein format |
CHEMBL38 |
OBDepict
CH
3
CH
3
CH
3
H
3
C
CH
3
O
OH
|
IC50 |
= |
0.94 |
nM |
300.44 |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 |
Homo sapiens |
CHEMBL879257 |
single protein format |
CHEMBL131925 |
OBDepict
HO
O
O
N
N
H
3
C
H
3
C
CH
3
CH
3
|
IC50 |
= |
2.5 |
nM |
376.46 |
CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)co3)cnc21 |
Homo sapiens |
CHEMBL798909 |
single protein format |
CHEMBL36768 |
OBDepict
HO
O
CH
3
H
3
C
H
3
C
CH
3
|
Ki |
= |
3.0 |
nM |
358.48 |
CC1(C)CCC(C)(C)c2cc3cc(-c4ccc(C(=O)O)cc4)ccc3cc21 |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL131850 |
OBDepict
HO
O
S
N
N
H
3
C
H
3
C
CH
3
CH
3
|
IC50 |
= |
4.5 |
nM |
392.52 |
CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)cs3)cnc21 |
Homo sapiens |
CHEMBL798909 |
single protein format |
CHEMBL275311 |
OBDepict
CH
3
H
3
C
CH
3
CH
3
H
3
C
O
OH
|
IC50 |
= |
5.0 |
nM |
348.49 |
C/C(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C |
Homo sapiens |
CHEMBL799696 |
single protein format |
CHEMBL705 |
OBDepict
CH
3
CH
3
CH
3
H
3
C
CH
3
O
OH
|
IC50 |
= |
7.0 |
nM |
300.44 |
CC1=C(/C=C/C(C)=CC=CC(C)=CC(=O)O)C(C)(C)CCC1 |
Homo sapiens |
CHEMBL799696 |
single protein format |
CHEMBL74331 |
OBDepict
OH
O
CH
3
CH
3
CH
3
H
3
C
H
3
C
|
Ki |
= |
11.0 |
nM |
314.47 |
CC(/C=C/C1CC1/C=C/C1=CC(C)(C)CCC1(C)C)=CC(=O)O |
Homo sapiens |
CHEMBL820187 |
single protein format |
CHEMBL74826 |
OBDepict
CH
3
O
H
3
C
H
3
C
CH
3
CH
3
O
OH
|
Ki |
= |
12.0 |
nM |
324.42 |
COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C(C)(C)C |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL25361 |
OBDepict
HO
O
CH
3
H
3
C
H
3
C
CH
3
|
Ki |
= |
13.0 |
nM |
358.48 |
CC1(C)CCC(C)(C)c2cc(-c3ccc4cc(C(=O)O)ccc4c3)ccc21 |
Homo sapiens |
CHEMBL798918 |
single protein format |
CHEMBL356326 |
OBDepict
CH
3
O
CH
3
CH
3
O
OH
|
Ki |
= |
17.0 |
nM |
364.49 |
COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C1(C)CCCCC1 |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL336311 |
OBDepict
HO
O
S
N
N
N
CH
3
H
3
C
H
3
C
CH
3
|
IC50 |
= |
21.0 |
nM |
393.51 |
CC1(C)CCC(C)(C)c2nc(-c3csc(-c4ccc(C(=O)O)cc4)n3)cnc21 |
Homo sapiens |
CHEMBL798909 |
single protein format |
CHEMBL357917 |
OBDepict
HO
O
OH
|
Ki |
= |
21.0 |
nM |
440.58 |
O=C(O)c1ccc2cc(-c3ccc(CCCO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL345298 |
OBDepict
CH
3
O
CH
3
O
OH
|
Ki |
= |
26.0 |
nM |
374.48 |
COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C1(C)CCCCC1 |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL1265 |
OBDepict
CH
3
O
O
HO
|
Ki |
= |
34.0 |
nM |
412.53 |
COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2 |
Homo sapiens |
CHEMBL798918 |
single protein format |
CHEMBL75848 |
OBDepict
OH
O
O
H
3
C
H
3
C
CH
3
CH
3
|
Ki |
= |
36.0 |
nM |
362.47 |
CC1(C)CCC(C)(C)c2cc(C3=Cc4ccc(C(=O)O)cc4OC3)ccc21 |
Homo sapiens |
CHEMBL798918 |
single protein format |
CHEMBL146092 |
OBDepict
CH
3
O
H
3
C
H
3
C
CH
3
O
OH
|
Ki |
= |
36.0 |
nM |
334.42 |
COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C(C)(C)C |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL131810 |
OBDepict
HO
O
S
N
N
CH
3
H
3
C
H
3
C
CH
3
|
IC50 |
= |
36.0 |
nM |
392.52 |
CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)s3)cnc21 |
Homo sapiens |
CHEMBL798909 |
single protein format |
CHEMBL132033 |
OBDepict
HO
O
O
N
N
CH
3
H
3
C
H
3
C
CH
3
|
IC50 |
= |
39.0 |
nM |
376.46 |
CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)o3)cnc21 |
Homo sapiens |
CHEMBL798909 |
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 |
CHEMBL1063214 |
single protein format |
CHEMBL1023 |
OBDepict
CH
3
CH
2
H
3
C
H
3
C
CH
3
CH
3
O
OH
|
Ki |
= |
50.0 |
nM |
348.49 |
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C |
Homo sapiens |
CHEMBL798919 |
single protein format |
CHEMBL146646 |
OBDepict
OH
O
HO
|
Ki |
= |
70.0 |
nM |
374.48 |
O=C(O)c1ccc(/C=C/c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1 |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL75732 |
OBDepict
CH
3
O
H
H
H
O
O
HO
|
Ki |
= |
71.0 |
nM |
416.52 |
COc1ccc(C2=Cc3ccc(C(=O)O)cc3OC2)cc1C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 |
Homo sapiens |
CHEMBL798918 |
single protein format |
CHEMBL284937 |
OBDepict
CH
3
CH
3
CH
3
H
3
C
H
3
C
CH
3
O
OH
|
IC50 |
= |
75.0 |
nM |
376.54 |
CCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C |
Homo sapiens |
CHEMBL799696 |
single protein format |
CHEMBL147545 |
OBDepict
OH
OH
O
O
OH
|
Ki |
= |
89.0 |
nM |
472.58 |
O=C(O)c1ccc2cc(-c3ccc(OCC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL345022 |
OBDepict
CH
3
HO
H
3
C
O
OH
|
Ki |
= |
90.0 |
nM |
350.46 |
C/C(=Cc1ccc(C(=O)O)cc1)c1ccc(O)c(C2(C)CCCCC2)c1 |
Homo sapiens |
CHEMBL798917 |
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 |
= |
90.0 |
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 |
CHEMBL800285 |
single protein format |
CHEMBL75527 |
OBDepict
HO
O
O
CH
3
H
3
C
H
3
C
CH
3
|
Ki |
= |
90.0 |
nM |
364.49 |
CC1(C)CCC(C)(C)c2cc(C3COc4cc(C(=O)O)ccc4C3)ccc21 |
Homo sapiens |
CHEMBL798918 |
single protein format |
CHEMBL134375 |
OBDepict
HO
O
N
H
CH
3
H
3
C
H
3
C
CH
3
|
IC50 |
= |
100.0 |
nM |
373.5 |
CC1(C)CCC(C)(C)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)ccc21 |
Homo sapiens |
CHEMBL798908 |
single protein format |
CHEMBL348449 |
OBDepict
CH
3
HO
H
3
C
H
3
C
CH
3
O
OH
|
Ki |
= |
105.0 |
nM |
310.39 |
C/C(=Cc1ccc(C(=O)O)cc1)c1ccc(O)c(C(C)(C)C)c1 |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL146449 |
OBDepict
CH
3
O
CH
3
O
OH
|
Ki |
= |
105.0 |
nM |
402.53 |
COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2 |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL432592 |
OBDepict
O
N
H
N
N
H
3
C
H
3
C
CH
3
CH
3
O
OH
|
IC50 |
= |
140.0 |
nM |
353.42 |
CC1(C)CCC(C)(C)c2nc(C(=O)Nc3ccc(C(=O)O)cc3)cnc21 |
Homo sapiens |
CHEMBL798909 |
single protein format |
CHEMBL424636 |
OBDepict
CH
3
CH
3
H
3
C
CH
3
CH
3
H
3
C
H
3
C
O
OH
|
IC50 |
= |
150.0 |
nM |
390.57 |
C/C(=Cc1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C |
Homo sapiens |
CHEMBL799696 |
single protein format |
CHEMBL422490 |
OBDepict
HO
O
OH
|
Ki |
= |
156.0 |
nM |
412.53 |
O=C(O)c1ccc2cc(-c3ccc(CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL146636 |
OBDepict
OH
HO
O
OH
|
Ki |
= |
158.0 |
nM |
456.58 |
O=C(O)c1ccc2cc(-c3ccc(CC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL342051 |
OBDepict
OH
O
O
H
3
C
CH
3
|
Ki |
= |
210.0 |
nM |
332.4 |
CC1(C)CCOc2ccc(-c3ccc4cc(C(=O)O)ccc4c3)cc21 |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL133725 |
OBDepict
H
N
N
N
CH
3
CH
3
O
OH
H
3
C
H
3
C
|
IC50 |
= |
230.0 |
nM |
375.47 |
CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cnc21 |
Homo sapiens |
CHEMBL798909 |
single protein format |
CHEMBL357603 |
OBDepict
HO
OH
O
HO
|
Ki |
= |
288.0 |
nM |
442.56 |
O=C(O)c1ccc2cc(-c3ccc(C(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL337855 |
OBDepict
H
N
N
N
N
CH
3
H
3
C
O
HO
H
3
C
CH
3
|
IC50 |
= |
290.0 |
nM |
376.46 |
CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)[nH]n3)cnc21 |
Homo sapiens |
CHEMBL798909 |
single protein format |
CHEMBL334534 |
OBDepict
HO
O
N
O
CH
3
H
3
C
H
3
C
CH
3
|
Ki |
= |
320.0 |
nM |
425.53 |
CC1(C)CCC(C)(C)c2cc3c(cc21)Oc1ccccc1N=C3c1ccc(C(=O)O)cc1 |
Homo sapiens |
CHEMBL798920 |
single protein format |
CHEMBL337859 |
OBDepict
HO
O
N
S
CH
3
H
3
C
H
3
C
CH
3
|
Ki |
= |
320.0 |
nM |
441.6 |
CC1(C)CCC(C)(C)c2cc3c(cc21)Sc1ccccc1N=C3c1ccc(C(=O)O)cc1 |
Homo sapiens |
CHEMBL798920 |
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 |
= |
400.0 |
nM |
368.52 |
COc1cc2c(cc1/C(C)=CC=CC(C)=CC(=O)O)C(C)(C)CCC2(C)C |
Homo sapiens |
CHEMBL798915 |
single protein format |
CHEMBL148231 |
OBDepict
OH
CH
3
O
OH
|
Ki |
= |
660.0 |
nM |
360.45 |
CC1(c2cc(-c3ccc4cc(C(=O)O)ccc4c3)ccc2O)CCCCC1 |
Homo sapiens |
CHEMBL798917 |
single protein format |
CHEMBL334330 |
OBDepict
CH
3
N
N
CH
3
H
3
C
H
3
C
CH
3
O
OH
|
Ki |
= |
680.0 |
nM |
438.57 |
CN1c2ccccc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C |
Homo sapiens |
CHEMBL798920 |
single protein format |
CHEMBL134834 |
OBDepict
HO
O
N
CH
3
H
3
C
H
3
C
CH
3
|
Ki |
= |
810.0 |
nM |
423.56 |
CC1(C)CCC(C)(C)c2cc3c(cc21)Cc1ccccc1N=C3c1ccc(C(=O)O)cc1 |
Homo sapiens |
CHEMBL798920 |
single protein format |
CHEMBL96184 |
OBDepict
CH
2
H
3
C
CH
3
CH
3
H
3
C
O
HO
|
Ki |
= |
909.0 |
nM |
334.46 |
C=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C |
Homo sapiens |
CHEMBL800284 |
single protein format |