molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4059711 |
|
IC50 |
= |
5.0 |
nM |
442.47 |
C[C@H](CC(=O)Nc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21 |
Homo sapiens |
CHEMBL4048263 |
cell-based format |
CHEMBL4762492 |
OBDepict
H
OH
H
2
N
H
N
S
O
O
CH
3
CH
3
CH
3
|
IC50 |
= |
7.0 |
nM |
416.59 |
CC(C)(C)c1cccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccccc2)C2CCC2)c1 |
Homo sapiens |
CHEMBL4667901 |
cell-based format |
CHEMBL4759048 |
OBDepict
F
O
F
F
NH
2
H
OH
H
N
S
O
O
CH
3
CH
3
CH
3
|
IC50 |
= |
9.0 |
nM |
500.58 |
CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccc(OC(F)(F)F)cc2)C2CCC2)cc1 |
Homo sapiens |
CHEMBL4667901 |
cell-based format |
CHEMBL392068 |
OBDepict
F
F
HO
H
NH
O
H
3
C
H
N
H
O
H
O
N
CH
3
|
IC50 |
= |
10.0 |
nM |
479.48 |
C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 |
Homo sapiens |
CHEMBL4048263 |
cell-based format |
CHEMBL4753654 |
OBDepict
H
HO
H
2
N
H
N
S
O
O
CH
3
H
3
C
CH
3
CH
3
|
IC50 |
= |
13.0 |
nM |
470.68 |
CC1(C)CCC(C)(C)c2cc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c3ccccc3)C3CCC3)ccc21 |
Homo sapiens |
CHEMBL4667901 |
cell-based format |
CHEMBL4792187 |
OBDepict
Cl
Cl
S
N
O
O
OH
H
H
2
N
H
|
IC50 |
= |
15.0 |
nM |
471.45 |
N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCCCCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 |
Homo sapiens |
CHEMBL4667901 |
cell-based format |
CHEMBL4759943 |
OBDepict
H
HO
H
2
N
H
N
S
O
O
CH
3
CH
3
CH
3
|
IC50 |
= |
25.0 |
nM |
416.59 |
CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccccc2)C2CCC2)cc1 |
Homo sapiens |
CHEMBL4667901 |
cell-based format |
CHEMBL4077007 |
OBDepict
O
NH
CH
3
H
N
H
O
CH
3
H
O
N
N
|
IC50 |
= |
35.0 |
nM |
420.51 |
Cc1ccccc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21 |
Homo sapiens |
CHEMBL4048263 |
cell-based format |
CHEMBL4076827 |
OBDepict
O
NH
CH
3
H
N
H
O
CH
3
N
F
H
O
N
N
|
IC50 |
= |
44.0 |
nM |
439.49 |
Cc1ncc(F)cc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21 |
Homo sapiens |
CHEMBL4048263 |
cell-based format |
CHEMBL4064631 |
OBDepict
O
NH
CH
3
H
N
H
O
CH
3
H
O
N
N
|
IC50 |
= |
70.0 |
nM |
420.51 |
Cc1cccc(NC(=O)C[C@@H](C)C(=O)N[C@@H]2C(=O)N3CCCN3Cc3ccccc32)c1 |
Homo sapiens |
CHEMBL4048263 |
cell-based format |
CHEMBL4100749 |
OBDepict
O
N
H
H
3
C
H
N
H
O
CH
3
N
F
H
O
N
N
F
|
IC50 |
= |
76.0 |
nM |
457.48 |
Cc1ncc(F)cc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2c(F)cccc21 |
Homo sapiens |
CHEMBL4048263 |
cell-based format |
CHEMBL4069936 |
OBDepict
O
HN
H
N
H
O
H
3
C
N
F
H
O
N
N
O
|
IC50 |
= |
77.0 |
nM |
505.55 |
Cc1ncc(F)cc1NC(=O)C[C@H](C(=O)N[C@@H]1C(=O)N2CC3(CC3)CN2C(=O)c2ccccc21)C1CC1 |
Homo sapiens |
CHEMBL4048263 |
cell-based format |
CHEMBL4740837 |
OBDepict
Cl
Cl
S
N
O
O
OH
H
NH
2
H
|
IC50 |
= |
88.0 |
nM |
429.37 |
N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 |
Homo sapiens |
CHEMBL4667901 |
cell-based format |
CHEMBL4762370 |
OBDepict
CH
3
H
3
C
N
S
O
O
Cl
Cl
HO
H
H
2
N
H
|
IC50 |
= |
200.0 |
nM |
431.39 |
CC(C)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 |
Homo sapiens |
CHEMBL4667901 |
cell-based format |
CHEMBL4077336 |
OBDepict
O
N
H
H
N
H
O
CH
3
N
F
H
O
N
N
O
|
IC50 |
= |
225.0 |
nM |
479.51 |
Cc1ncc(F)cc1NC(=O)C[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2C(=O)c2ccccc21)C1CC1 |
Homo sapiens |
CHEMBL4048263 |
cell-based format |
CHEMBL4747630 |
OBDepict
CH
3
O
H
3
C
N
S
O
O
Cl
Cl
HO
H
H
2
N
H
|
IC50 |
= |
350.0 |
nM |
433.36 |
CC(C)ON(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 |
Homo sapiens |
CHEMBL4667901 |
cell-based format |
CHEMBL4789381 |
OBDepict
Cl
Cl
S
N
O
O
OH
H
H
2
N
H
|
IC50 |
= |
620.0 |
nM |
465.4 |
N[C@@H](c1ccccc1)[C@@H](O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 |
Homo sapiens |
CHEMBL4667901 |
cell-based format |
CHEMBL4785324 |
OBDepict
H
OH
NH
2
H
N
S
O
O
N
S
|
IC50 |
= |
840.0 |
nM |
417.56 |
N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc2scnc2c1 |
Homo sapiens |
CHEMBL4667901 |
cell-based format |
CHEMBL4743609 |
OBDepict
H
3
C
CH
3
N
S
O
O
Cl
Cl
OH
H
NH
2
H
|
IC50 |
= |
860.0 |
nM |
445.41 |
CC(C)CN(C[C@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 |
Homo sapiens |
CHEMBL4667901 |
cell-based format |
CHEMBL4074838 |
OBDepict
O
N
H
H
3
C
H
N
H
O
CH
3
N
F
H
O
N
N
O
|
IC50 |
= |
870.0 |
nM |
453.47 |
Cc1ncc(F)cc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2C(=O)c2ccccc21 |
Homo sapiens |
CHEMBL4048263 |
cell-based format |
CHEMBL4753079 |
OBDepict
Cl
Cl
S
N
O
O
H
3
C
OH
H
NH
2
H
|
IC50 |
= |
900.0 |
nM |
443.4 |
CC1(N(C[C@H](O)[C@@H](N)c2ccccc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)CCC1 |
Homo sapiens |
CHEMBL4667901 |
cell-based format |
CHEMBL4798232 |
OBDepict
Cl
Cl
S
N
O
O
OH
H
HO
H
3
C
CH
3
NH
2
H
|
IC50 |
= |
910.0 |
nM |
447.38 |
CC(C)(O)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 |
Homo sapiens |
CHEMBL4667901 |
cell-based format |