molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL344180 |
|
IC50 |
= |
0.25 |
nM |
555.78 |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCCC3)c1 |
Homo sapiens |
CHEMBL710518 |
cell-based format |
CHEMBL343934 |
OBDepict
OH
O
S
H
OH
H
3
C
H
3
C
N
H
3
C
H
3
C
|
IC50 |
= |
0.42 |
nM |
583.84 |
CC1(C)CCc2ccc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)nc2C1 |
Homo sapiens |
CHEMBL710518 |
cell-based format |
CHEMBL143515 |
OBDepict
HO
O
S
H
OH
H
3
C
H
3
C
N
|
IC50 |
= |
0.44 |
nM |
541.76 |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCC3)c1 |
Homo sapiens |
CHEMBL710518 |
cell-based format |
CHEMBL342705 |
OBDepict
HO
O
S
H
HO
CH
3
CH
3
N
CH
3
|
IC50 |
= |
0.47 |
nM |
569.81 |
CC1CCCc2ccc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)nc21 |
Homo sapiens |
CHEMBL710518 |
cell-based format |
CHEMBL787 |
OBDepict
OH
O
S
H
HO
CH
3
CH
3
N
Cl
|
IC50 |
= |
0.5 |
nM |
586.2 |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 |
Homo sapiens |
CHEMBL663213 |
single protein format |
CHEMBL341603 |
OBDepict
OH
O
S
H
OH
CH
3
H
3
C
N
CH
3
CH
3
|
IC50 |
= |
0.56 |
nM |
569.81 |
CC1(C)Cc2ccc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)nc2C1 |
Homo sapiens |
CHEMBL710518 |
cell-based format |
CHEMBL288943 |
OBDepict
CH
3
S
H
HO
H
NH
2
H
NH
O
O
HO
O
OH
|
Ki |
= |
0.6 |
nM |
496.67 |
CCCCC/C=CC/C=CC=CC=C[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O |
Homo sapiens |
CHEMBL1016594 |
single protein format |
CHEMBL139757 |
OBDepict
HO
O
S
H
OH
H
3
C
H
3
C
N
S
|
IC50 |
= |
0.61 |
nM |
559.8 |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CSC3)c1 |
Homo sapiens |
CHEMBL710518 |
cell-based format |
CHEMBL86063 |
OBDepict
OH
S
H
O
OH
N
S
Cl
Cl
|
IC50 |
= |
0.72 |
nM |
598.62 |
O=C(O)CC1(CS[C@H](CCc2ccccc2CO)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1 |
Homo sapiens |
CHEMBL710519 |
cell-based format |
CHEMBL314237 |
OBDepict
OH
O
S
H
HO
CH
3
CH
3
N
S
F
F
|
IC50 |
= |
0.76 |
nM |
593.76 |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3sc(F)c(F)c3n2)c1 |
Homo sapiens |
CHEMBL710519 |
cell-based format |
CHEMBL603 |
OBDepict
H
3
C
O
N
H
O
S
N
O
O
CH
3
H
3
C
N
H
O
O
|
Ki |
= |
0.865 |
nM |
575.69 |
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 |
Homo sapiens |
CHEMBL1909164 |
cell membrane format |
CHEMBL141640 |
OBDepict
HO
O
S
H
OH
H
3
C
H
3
C
N
|
IC50 |
= |
1.1 |
nM |
569.81 |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCCCC3)c1 |
Homo sapiens |
CHEMBL710518 |
cell-based format |
CHEMBL787 |
OBDepict
OH
O
S
H
HO
CH
3
CH
3
N
Cl
|
Ki |
= |
1.143 |
nM |
586.2 |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 |
Homo sapiens |
CHEMBL1909164 |
cell membrane format |
CHEMBL314340 |
OBDepict
HO
O
S
H
OH
H
3
C
H
3
C
N
S
Cl
|
IC50 |
= |
1.16 |
nM |
592.23 |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3sc(Cl)cc3n2)c1 |
Homo sapiens |
CHEMBL710519 |
cell-based format |
CHEMBL86302 |
OBDepict
HO
O
S
H
N
S
Cl
Cl
|
IC50 |
= |
1.63 |
nM |
568.59 |
O=C(O)CC1(CS[C@H](CCc2ccccc2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1 |
Homo sapiens |
CHEMBL710519 |
cell-based format |
CHEMBL141405 |
OBDepict
OH
O
S
H
OH
H
3
C
H
3
C
N
H
3
C
|
IC50 |
= |
1.7 |
nM |
555.78 |
CC1CCc2ccc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)nc21 |
Homo sapiens |
CHEMBL710518 |
cell-based format |
CHEMBL603 |
OBDepict
H
3
C
O
N
H
O
S
N
O
O
CH
3
H
3
C
N
H
O
O
|
IC50 |
= |
1.731 |
nM |
575.69 |
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 |
Homo sapiens |
CHEMBL1909164 |
cell membrane format |
CHEMBL84707 |
OBDepict
HO
O
S
H
OH
H
3
C
H
3
C
N
S
Cl
|
IC50 |
= |
1.91 |
nM |
592.23 |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3scc(Cl)c3n2)c1 |
Homo sapiens |
CHEMBL710519 |
cell-based format |
CHEMBL140381 |
OBDepict
HO
O
S
H
OH
H
3
C
H
3
C
N
CH
3
H
3
C
|
IC50 |
= |
2.0 |
nM |
569.81 |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)C(C)(C)CC3)c1 |
Homo sapiens |
CHEMBL710518 |
cell-based format |
CHEMBL87696 |
OBDepict
OH
O
S
H
N
F
S
Cl
Cl
|
IC50 |
= |
2.16 |
nM |
586.58 |
O=C(O)CC1(CS[C@H](CCc2ccc(F)cc2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1 |
Homo sapiens |
CHEMBL710519 |
cell-based format |
CHEMBL140058 |
OBDepict
HO
O
S
H
OH
H
3
C
H
3
C
N
S
|
IC50 |
= |
2.9 |
nM |
559.8 |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCS3)c1 |
Homo sapiens |
CHEMBL710518 |
cell-based format |
CHEMBL97257 |
OBDepict
OH
O
S
S
H
N
O
CH
3
CH
3
N
Cl
|
IC50 |
= |
3.1 |
nM |
515.1 |
CN(C)C(=O)CCS[C@@H](SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 |
Homo sapiens |
CHEMBL663210 |
tissue-based format |
CHEMBL89340 |
OBDepict
_
O
O
S
S
H
N
O
CH
3
CH
3
N
Cl
+
Na
|
IC50 |
= |
3.1 |
nM |
537.08 |
CN(C)C(=O)CCS[C@H](SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+] |
Homo sapiens |
CHEMBL663213 |
single protein format |
CHEMBL21333 |
OBDepict
H
N
N
N
N
O
O
HN
O
O
|
IC50 |
= |
4.3 |
nM |
481.51 |
O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1 |
Homo sapiens |
CHEMBL3599869 |
single protein format |
CHEMBL348229 |
OBDepict
OH
O
S
H
HO
CH
3
CH
3
N
H
3
C
CH
3
|
IC50 |
= |
5.0 |
nM |
583.84 |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)C(C)(C)CCC3)c1 |
Homo sapiens |
CHEMBL710518 |
cell-based format |
CHEMBL288943 |
OBDepict
CH
3
S
H
HO
H
NH
2
H
NH
O
O
HO
O
OH
|
IC50 |
= |
7.0 |
nM |
496.67 |
CCCCC/C=CC/C=CC=CC=C[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O |
Homo sapiens |
CHEMBL1663597 |
single protein format |
CHEMBL280481 |
OBDepict
OH
O
S
S
H
N
O
CH
3
CH
3
N
Cl
|
IC50 |
= |
8.0 |
nM |
515.1 |
CN(C)C(=O)CCS[C@H](SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 |
Homo sapiens |
CHEMBL663210 |
tissue-based format |
CHEMBL86264 |
OBDepict
HO
O
S
H
OH
H
3
C
H
3
C
N
S
|
IC50 |
= |
8.49 |
nM |
557.78 |
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3sccc3n2)c1 |
Homo sapiens |
CHEMBL710519 |
cell-based format |
CHEMBL22776 |
OBDepict
OH
O
S
H
HO
H
O
HO
|
Ki |
= |
10.0 |
nM |
458.62 |
O=C(O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)O |
Homo sapiens |
CHEMBL872481 |
cell membrane format |
CHEMBL97356 |
OBDepict
CH
3
N
N
N
H
N
O
N
|
Ki |
= |
11.0 |
nM |
401.51 |
CCCC(CCc1nnn[nH]1)Cc1ccc(OCc2ccc3ccccc3n2)cc1 |
Homo sapiens |
CHEMBL663211 |
tissue-based format |