molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4114217 |
|
IC50 |
= |
1.0 |
nM |
507.57 |
CCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(C#N)cc1 |
Homo sapiens |
CHEMBL4229714 |
cell-based format |
CHEMBL4639592 |
OBDepict
CH
3
O
H
N
H
N
O
HO
H
3
C
H
|
IC50 |
= |
6.0 |
nM |
432.56 |
CCO[C@H]1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1 |
Homo sapiens |
CHEMBL4614752 |
single protein format |
CHEMBL4594448 |
OBDepict
CH
3
O
H
N
H
O
CH
3
N
O
OH
CH
3
H
|
IC50 |
= |
12.0 |
nM |
422.53 |
CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1 |
Homo sapiens |
CHEMBL4614752 |
single protein format |
CHEMBL4644208 |
OBDepict
H
3
C
O
H
N
H
CH
3
N
O
HO
H
3
C
H
|
IC50 |
= |
18.0 |
nM |
406.53 |
CCO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1 |
Homo sapiens |
CHEMBL4614752 |
single protein format |
CHEMBL4632794 |
OBDepict
H
3
C
O
H
N
H
O
CH
3
N
O
HO
H
3
C
H
|
IC50 |
= |
18.0 |
nM |
408.5 |
COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](OC)C[C@H]1c1ccc(C(=O)O)cc1 |
Homo sapiens |
CHEMBL4614752 |
single protein format |
CHEMBL4641109 |
OBDepict
H
3
C
O
H
N
H
N
O
HO
H
3
C
H
|
IC50 |
= |
18.0 |
nM |
418.54 |
CO[C@H]1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1 |
Homo sapiens |
CHEMBL4614752 |
single protein format |
CHEMBL4247942 |
OBDepict
N
N
N
H
NH
F
F
F
H
3
C
H
3
C
O
CH
3
CH
3
|
IC50 |
= |
23.0 |
nM |
388.39 |
CNC(c1nc2ccc(C#N)cc2[nH]1)(c1c(C)cc(C)cc1OC)C(F)(F)F |
Homo sapiens |
CHEMBL4229713 |
cell-based format |
CHEMBL4646504 |
OBDepict
H
3
C
O
H
N
H
CH
3
N
O
HO
H
3
C
H
|
IC50 |
= |
24.0 |
nM |
392.5 |
CO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1 |
Homo sapiens |
CHEMBL4614752 |
single protein format |
CHEMBL3894205 |
OBDepict
CH
3
HN
F
F
F
N
N
O
H
CH
3
N
N
CH
3
H
N
|
IC50 |
= |
30.0 |
nM |
414.39 |
CNC(c1nc2cc(C#N)cnc2[nH]1)(c1c(OC)cc(C)c2[nH]ccc12)C(F)(F)F |
Homo sapiens |
CHEMBL3889177 |
cell-based format |
CHEMBL3927308 |
OBDepict
H
3
C
O
CH
3
CH
3
CH
3
N
N
H
N
N
N
H
|
IC50 |
= |
40.0 |
nM |
345.41 |
COc1cc(C)c2[nH]ccc2c1C(C)(C)c1nc2cc(C#N)cnc2[nH]1 |
Homo sapiens |
CHEMBL3889177 |
cell-based format |
CHEMBL3954424 |
OBDepict
H
3
C
O
CH
3
NH
2
CH
3
N
N
N
H
H
N
N
|
IC50 |
= |
40.0 |
nM |
346.39 |
COc1cc(C)c2[nH]ccc2c1C(C)(N)c1nc2cc(C#N)cnc2[nH]1 |
Homo sapiens |
CHEMBL3889177 |
cell-based format |
CHEMBL3908792 |
OBDepict
H
3
C
O
CH
3
OH
CH
3
N
N
N
H
H
N
N
|
IC50 |
= |
50.0 |
nM |
347.38 |
COc1cc(C)c2[nH]ccc2c1C(C)(O)c1nc2cc(C#N)cnc2[nH]1 |
Homo sapiens |
CHEMBL3889177 |
cell-based format |
CHEMBL3913748 |
OBDepict
N
N
N
N
H
HO
CH
3
N
H
3
C
H
|
IC50 |
= |
60.0 |
nM |
357.42 |
Cc1cc(C2CC2)c(C(C)(O)c2nc3cc(C#N)cnc3[nH]2)c2cc[nH]c12 |
Homo sapiens |
CHEMBL3889177 |
cell-based format |
CHEMBL4644994 |
OBDepict
OH
O
N
CH
3
N
CH
3
H
|
IC50 |
= |
62.0 |
nM |
362.47 |
Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)cc1 |
Homo sapiens |
CHEMBL4614752 |
single protein format |
CHEMBL3945639 |
OBDepict
H
3
C
O
CH
3
OH
N
N
N
H
H
N
N
|
IC50 |
= |
90.0 |
nM |
333.35 |
COc1cc(C)c2[nH]ccc2c1C(O)c1nc2ncc(C#N)cc2[nH]1 |
Homo sapiens |
CHEMBL3889177 |
cell-based format |
CHEMBL3958120 |
OBDepict
N
N
N
N
H
NH
2
F
F
F
N
CH
3
H
|
IC50 |
= |
90.0 |
nM |
410.4 |
Cc1cc(C2CC2)c(C(N)(c2nc3cc(C#N)cnc3[nH]2)C(F)(F)F)c2cc[nH]c12 |
Homo sapiens |
CHEMBL3889177 |
cell-based format |
CHEMBL3899277 |
OBDepict
CH
3
CH
3
HO
N
F
F
F
N
N
H
H
N
N
|
IC50 |
= |
100.0 |
nM |
399.38 |
CCc1cc(C)c2[nH]ccc2c1C(O)(c1nc2cc(C#N)cnc2[nH]1)C(F)(F)F |
Homo sapiens |
CHEMBL3889177 |
cell-based format |
CHEMBL3949381 |
OBDepict
CH
3
O
CH
3
H
2
N
N
F
F
F
N
N
H
H
N
N
|
IC50 |
= |
290.0 |
nM |
400.36 |
COc1cc(C)c2[nH]ccc2c1C(N)(c1nc2cc(C#N)cnc2[nH]1)C(F)(F)F |
Homo sapiens |
CHEMBL3889177 |
cell-based format |
CHEMBL3904754 |
OBDepict
H
3
C
N
H
CH
3
N
N
O
H
H
3
C
N
N
CH
3
H
N
|
IC50 |
= |
295.0 |
nM |
360.42 |
CNC(C)(c1nc2cc(C#N)cnc2[nH]1)c1c(OC)cc(C)c2[nH]ccc12 |
Homo sapiens |
CHEMBL3889177 |
cell-based format |
CHEMBL3910541 |
OBDepict
N
N
N
N
H
HO
N
H
3
C
H
|
IC50 |
= |
460.0 |
nM |
343.39 |
Cc1cc(C2CC2)c(C(O)c2nc3cc(C#N)cnc3[nH]2)c2cc[nH]c12 |
Homo sapiens |
CHEMBL3889177 |
cell-based format |
CHEMBL3926271 |
OBDepict
CH
3
HN
CH
3
N
N
H
CH
3
N
N
H
3
C
H
N
|
IC50 |
= |
540.0 |
nM |
358.45 |
CCc1cc(C)c2[nH]ccc2c1C(C)(NC)c1nc2cc(C#N)cnc2[nH]1 |
Homo sapiens |
CHEMBL3889177 |
cell-based format |
CHEMBL4647418 |
OBDepict
NH
2
O
N
CH
3
N
CH
3
H
|
IC50 |
= |
710.0 |
nM |
361.49 |
Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(N)=O)cc1 |
Homo sapiens |
CHEMBL4614752 |
single protein format |
CHEMBL4633437 |
OBDepict
CH
3
O
N
H
3
C
N
CH
3
H
|
IC50 |
= |
720.0 |
nM |
348.49 |
COC1CCN(Cc2c(C)cc(C)c3[nH]ccc23)C(c2ccccc2)C1 |
Homo sapiens |
CHEMBL4614752 |
single protein format |
CHEMBL3931270 |
OBDepict
CH
3
O
CH
3
N
N
O
H
CH
3
N
N
H
3
C
H
N
|
IC50 |
= |
720.0 |
nM |
361.41 |
COc1cc(C)c2[nH]ccc2c1C(C)(OC)c1nc2cc(C#N)cnc2[nH]1 |
Homo sapiens |
CHEMBL3889177 |
cell-based format |