molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4546504 |
|
IC50 |
= |
0.567 |
nM |
555.99 |
C[C@@H](Oc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CC[C@@](C)(O)CC2)c2c(Cl)c[nH]c2n1)C(F)(F)F |
Homo sapiens |
CHEMBL4349113 |
assay format |
CHEMBL3128069 |
OBDepict
HO
OH
CH
3
N
S
CH
3
N
O
H
2
N
CH
3
H
N
F
N
N
|
IC50 |
= |
2.0 |
nM |
470.53 |
Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1 |
Homo sapiens |
CHEMBL3129260 |
single protein format |
CHEMBL3286830 |
OBDepict
N
N
H
3
C
N
N
N
O
CH
3
NH
2
O
H
CH
3
F
|
IC50 |
= |
2.7 |
nM |
406.42 |
C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 |
Homo sapiens |
CHEMBL3291740 |
single protein format |
CHEMBL388978 |
OBDepict
CH
3
HN
H
H
O
H
O
N
H
3
C
H
3
C
N
O
N
H
|
IC50 |
= |
3.6 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL3820659 |
single protein format |
CHEMBL4764610 |
OBDepict
H
3
C
O
N
F
N
O
H
H
3
C
N
H
H
3
C
CH
3
H
3
C
N
H
3
C
H
N
|
IC50 |
= |
6.3 |
nM |
475.57 |
COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1C[C@H](C)N(C)[C@H](C)C1 |
Homo sapiens |
CHEMBL4705529 |
single protein format |
CHEMBL3735648 |
OBDepict
N
N
H
O
H
3
C
CH
3
N
O
|
IC50 |
= |
43.1 |
nM |
467.61 |
CC1(C)c2cc(C3CCN(CC4CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 |
Homo sapiens |
CHEMBL3830308 |
single protein format |
CHEMBL4067871 |
OBDepict
OH
N
H
H
N
OH
Cl
N
|
IC50 |
= |
45.3 |
nM |
467.96 |
OC[C@H](Nc1cnc(-c2cc(Cl)ccc2O)c(-c2ccc3cnccc3c2)c1)c1ccccc1 |
Homo sapiens |
CHEMBL4018645 |
single protein format |
CHEMBL4075917 |
OBDepict
HO
NH
H
N
OH
N
H
3
C
N
F
H
|
IC50 |
= |
68.5 |
nM |
454.51 |
Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12 |
Homo sapiens |
CHEMBL4018645 |
single protein format |
CHEMBL4062877 |
OBDepict
OH
HN
H
N
HO
F
N
H
3
C
N
H
|
IC50 |
= |
122.9 |
nM |
454.51 |
Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(F)ccc3O)cc12 |
Homo sapiens |
CHEMBL4018645 |
single protein format |
CHEMBL4105329 |
OBDepict
OH
HN
H
N
HO
Cl
N
H
3
C
N
H
|
IC50 |
= |
299.5 |
nM |
470.96 |
Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12 |
Homo sapiens |
CHEMBL4018645 |
single protein format |
CHEMBL2006765 |
OBDepict
CH
3
HN
O
N
H
N
N
HN
N
H
F
F
F
|
IC50 |
= |
360.0 |
nM |
392.39 |
CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1 |
Homo sapiens |
CHEMBL4007721 |
single protein format |