molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL399361 |
|
IC50 |
= |
0.3 |
nM |
571.67 |
CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 |
Homo sapiens |
CHEMBL1290878 |
cell-based format |
CHEMBL1289660 |
OBDepict
H
HN
F
F
F
H
NH
O
F
CH
3
H
3
C
H
N
S
O
O
CH
3
N
|
IC50 |
= |
12.0 |
nM |
590.64 |
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccncc1 |
Homo sapiens |
CHEMBL1290878 |
cell-based format |
CHEMBL2153161 |
OBDepict
N
N
N
H
3
C
CH
3
O
NH
H
S
O
O
CH
3
CH
3
O
|
Ki |
= |
21.0 |
nM |
380.47 |
CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccccc1)C(=O)N(C)N(C)C#N |
Homo sapiens |
CHEMBL2156365 |
single protein format |
CHEMBL1289764 |
OBDepict
N
HN
H
O
N
H
H
H
F
CH
3
CH
3
F
F
F
N
N
H
|
IC50 |
= |
24.0 |
nM |
501.53 |
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2cn[nH]c2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 |
Homo sapiens |
CHEMBL1290878 |
cell-based format |
CHEMBL1288525 |
OBDepict
N
HN
H
O
N
H
H
H
F
CH
3
H
3
C
F
F
F
O
H
2
N
|
IC50 |
= |
37.0 |
nM |
594.65 |
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 |
Homo sapiens |
CHEMBL1290878 |
cell-based format |
CHEMBL1288528 |
OBDepict
N
N
H
H
O
N
H
H
H
F
CH
3
H
3
C
F
F
F
N
|
IC50 |
= |
51.0 |
nM |
588.65 |
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 |
Homo sapiens |
CHEMBL1290878 |
cell-based format |
CHEMBL1288527 |
OBDepict
N
N
H
H
O
NH
H
H
F
H
3
C
H
3
C
F
F
F
HO
H
F
F
|
IC50 |
= |
64.0 |
nM |
591.6 |
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc([C@@H](O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 |
Homo sapiens |
CHEMBL1290878 |
cell-based format |
CHEMBL1289440 |
OBDepict
H
HN
F
F
F
H
NH
O
F
CH
3
H
3
C
H
N
S
O
O
CH
3
|
IC50 |
= |
67.0 |
nM |
589.66 |
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 |
Homo sapiens |
CHEMBL1290878 |
cell-based format |
CHEMBL1290303 |
OBDepict
H
NH
F
F
F
H
HN
O
H
N
S
O
O
CH
3
|
IC50 |
= |
80.0 |
nM |
555.62 |
CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@H](C(=O)N[C@H](C#N)Cc3ccccc3)C3CC3)C(F)(F)F)cc2)cc1 |
Homo sapiens |
CHEMBL1290878 |
cell-based format |
CHEMBL1289988 |
OBDepict
H
NH
F
F
F
H
HN
O
H
N
S
O
O
CH
3
|
IC50 |
= |
147.0 |
nM |
569.65 |
CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC3CC3)C(=O)N[C@H](C#N)Cc3ccccc3)C(F)(F)F)cc2)cc1 |
Homo sapiens |
CHEMBL1290878 |
cell-based format |
CHEMBL1290191 |
OBDepict
H
HN
F
F
F
H
NH
O
CH
3
CH
3
H
N
S
O
O
CH
3
|
IC50 |
= |
174.0 |
nM |
557.64 |
CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 |
Homo sapiens |
CHEMBL1290878 |
cell-based format |
CHEMBL390474 |
OBDepict
O
O
N
H
H
O
H
3
C
H
3
C
|
IC50 |
= |
331.0 |
nM |
247.29 |
Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C |
Homo sapiens |
CHEMBL907577 |
single protein format |
CHEMBL230474 |
OBDepict
O
O
N
H
H
O
|
IC50 |
= |
487.0 |
nM |
219.24 |
O=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1 |
Homo sapiens |
CHEMBL907577 |
single protein format |
CHEMBL1289441 |
OBDepict
H
HN
F
F
F
H
NH
O
F
CH
3
H
3
C
N
S
O
O
CH
3
|
IC50 |
= |
547.0 |
nM |
499.53 |
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N |
Homo sapiens |
CHEMBL1290878 |
cell-based format |
CHEMBL1289553 |
OBDepict
H
HN
F
F
F
H
NH
O
F
CH
3
H
3
C
H
N
F
F
F
S
O
O
CH
3
|
IC50 |
= |
654.0 |
nM |
581.55 |
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)CC(F)(F)F |
Homo sapiens |
CHEMBL1290878 |
cell-based format |
CHEMBL481611 |
OBDepict
H
HN
F
F
F
H
N
H
O
F
CH
3
CH
3
N
S
O
O
CH
3
|
IC50 |
= |
795.0 |
nM |
525.57 |
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 |
Homo sapiens |
CHEMBL945083 |
single protein format |