molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4111071 |
|
IC50 |
= |
1.4 |
nM |
568.52 |
NC(=O)[C@@H](CC1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL4114579 |
OBDepict
H
3
C
N
H
N
H
HN
O
F
O
H
H
O
NH
2
F
F
F
F
F
|
IC50 |
= |
2.2 |
nM |
582.55 |
Cc1cccc(C2=N[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC3CC(F)(F)C3)C(N)=O)C(=O)Nc3c(F)cccc32)c1 |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL3921166 |
OBDepict
F
NH
O
N
H
NH
O
H
H
O
H
2
N
CH
3
H
F
F
F
F
F
F
|
IC50 |
= |
2.4 |
nM |
574.5 |
C[C@@H](C[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O)C(F)(F)F |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL4111904 |
OBDepict
H
3
C
HN
O
N
H
N
H
O
H
H
O
NH
2
F
F
F
F
F
|
IC50 |
= |
2.4 |
nM |
564.56 |
Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC(F)(F)C1)C(N)=O)N=C2c1ccccc1 |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL4114126 |
OBDepict
Cl
N
H
O
N
H
HN
O
H
H
O
NH
2
F
F
F
F
F
|
IC50 |
= |
2.4 |
nM |
584.97 |
NC(=O)[C@@H](CC1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL3896414 |
OBDepict
Cl
NH
O
N
H
NH
O
H
H
O
H
2
N
CH
3
H
F
F
F
F
F
F
|
IC50 |
= |
3.2 |
nM |
590.95 |
C[C@@H](C[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O)C(F)(F)F |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL4107767 |
OBDepict
F
N
H
NH
NH
O
CH
3
O
H
H
O
NH
2
F
F
F
F
F
|
IC50 |
= |
3.2 |
nM |
582.55 |
Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC(F)(F)C1)C(N)=O)N=C2c1cccc(F)c1 |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL4107070 |
OBDepict
O
N
H
H
N
N
H
O
H
H
O
NH
2
F
F
F
F
F
|
IC50 |
= |
3.8 |
nM |
550.53 |
NC(=O)[C@@H](CC1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL4112577 |
OBDepict
H
3
C
O
HN
O
N
H
N
H
O
H
H
O
NH
2
F
F
F
F
F
|
IC50 |
= |
4.0 |
nM |
580.55 |
COc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC(F)(F)C1)C(N)=O)N=C2c1ccccc1 |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL4106629 |
OBDepict
O
N
H
H
H
H
N
O
NH
2
O
N
H
F
F
F
F
F
|
IC50 |
= |
4.3 |
nM |
590.59 |
NC(=O)[C@@H](CC1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(C3CC3)c2NC1=O |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL4109925 |
OBDepict
H
3
C
N
H
N
H
HN
O
Cl
O
H
H
O
NH
2
F
F
F
F
F
|
IC50 |
= |
4.4 |
nM |
599.0 |
Cc1cccc(C2=N[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC3CC(F)(F)C3)C(N)=O)C(=O)Nc3c(Cl)cccc32)c1 |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL3935675 |
OBDepict
Cl
NH
O
N
H
NH
O
H
H
O
NH
2
F
F
F
F
F
CH
3
|
IC50 |
= |
5.4 |
nM |
572.96 |
CC(F)(F)CC[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL4115546 |
OBDepict
H
3
C
O
N
H
O
N
H
N
H
O
H
H
O
H
2
N
F
F
F
F
F
|
IC50 |
= |
6.0 |
nM |
594.58 |
COc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)C1CCC(F)(F)CC1)N=C2c1ccccc1 |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL4112450 |
OBDepict
Cl
HN
O
N
H
HN
O
H
H
O
NH
2
F
F
F
F
F
|
IC50 |
= |
7.3 |
nM |
599.0 |
NC(=O)[C@@H](C1CCC(F)(F)CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL4108896 |
OBDepict
Cl
NH
O
N
H
NH
O
H
H
O
H
2
N
CH
3
H
F
F
F
F
F
F
|
IC50 |
= |
9.3 |
nM |
590.95 |
C[C@H](C[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O)C(F)(F)F |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL4111709 |
OBDepict
O
HN
H
N
HN
O
H
H
O
NH
2
F
F
CH
3
F
F
F
|
IC50 |
= |
10.8 |
nM |
524.49 |
CC(F)(F)C[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL3958560 |
OBDepict
F
H
H
O
NH
2
HN
O
H
N
F
F
F
O
HN
O
CH
3
|
IC50 |
= |
11.0 |
nM |
536.53 |
COc1ccc2c(c1)NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCCF)C(N)=O)N=C2c1ccccc1 |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL3957276 |
OBDepict
CH
3
N
O
H
N
NH
O
H
H
O
H
2
N
H
3
C
CH
3
CH
2
|
IC50 |
= |
12.5 |
nM |
488.63 |
C=CC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CCC)C1=O |
Homo sapiens |
CHEMBL3888078 |
cell-based format |
CHEMBL3974604 |
OBDepict
CH
3
H
H
O
NH
2
N
H
O
H
3
C
CH
3
H
N
O
N
CH
3
Cl
|
IC50 |
= |
13.5 |
nM |
511.07 |
CCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccc(Cl)cc2)c2ccccc2N(C)C1=O |
Homo sapiens |
CHEMBL3888078 |
cell-based format |
CHEMBL3890931 |
OBDepict
CH
3
O
NH
O
N
H
N
H
O
H
H
O
NH
2
F
F
F
F
F
CH
3
|
IC50 |
= |
13.8 |
nM |
568.54 |
COc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(C)(F)F)C(N)=O)N=C2c1ccccc1 |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL3975558 |
OBDepict
F
H
H
O
NH
2
HN
O
H
N
F
F
F
O
HN
O
H
2
N
|
IC50 |
= |
15.4 |
nM |
537.51 |
NOc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCCF)C(N)=O)N=C2c1ccccc1 |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL3956533 |
OBDepict
F
H
H
O
NH
2
HN
O
H
N
F
F
F
O
NH
Cl
|
IC50 |
= |
16.5 |
nM |
540.95 |
NC(=O)[C@@H](CCCF)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL4113103 |
OBDepict
O
N
H
H
N
N
H
O
H
H
O
H
2
N
F
F
F
F
F
|
IC50 |
= |
18.9 |
nM |
536.5 |
NC(=O)[C@@H](C1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL4107530 |
OBDepict
CH
3
N
H
O
N
H
N
H
O
H
H
O
H
2
N
F
F
F
F
|
IC50 |
= |
20.1 |
nM |
546.57 |
Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1(F)CCC1)C(N)=O)N=C2c1ccccc1 |
Homo sapiens |
CHEMBL3888937 |
cell-based format |
CHEMBL429441 |
OBDepict
H
3
C
H
H
O
NH
2
N
H
O
H
3
C
H
3
C
H
N
O
N
CH
3
|
IC50 |
= |
48.3 |
nM |
462.59 |
CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O |
Homo sapiens |
CHEMBL3888078 |
cell-based format |
CHEMBL3945182 |
OBDepict
H
2
C
H
H
O
NH
2
N
H
O
H
3
C
H
3
C
H
N
O
N
CH
3
Cl
|
IC50 |
= |
74.5 |
nM |
495.02 |
C=CC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O |
Homo sapiens |
CHEMBL3888078 |
cell-based format |