molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL1231507 |
|
IC50 |
= |
140.0 |
nM |
398.63 |
CCCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C |
Homo sapiens |
CHEMBL2217026 |
single protein format |
CHEMBL48257 |
OBDepict
CH
3
OH
O
+
N
H
H
3
C
CH
3
O
_
O
|
Ki |
= |
160.0 |
nM |
399.62 |
CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)[O-])O1 |
Homo sapiens |
CHEMBL2217064 |
single protein format |
CHEMBL1231506 |
OBDepict
CH
3
N
H
N
H
O
H
+
N
CH
3
H
3
C
CH
3
O
_
O
|
IC50 |
= |
160.0 |
nM |
399.62 |
CCCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C |
Homo sapiens |
CHEMBL2217026 |
single protein format |
CHEMBL3431801 |
OBDepict
O
N
O
H
N
O
O
O
|
IC50 |
= |
193.4 |
nM |
464.56 |
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(OC3CCOCC3)cc2C1 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431602 |
OBDepict
CH
3
O
S
N
O
O
H
3
C
N
H
O
F
O
OH
Cl
|
IC50 |
= |
285.7 |
nM |
518.95 |
COc1ccc(Cl)cc1S(=O)(=O)N1CCc2c(C)cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431916 |
OBDepict
CH
3
O
S
N
O
O
O
H
3
C
N
H
O
O
OH
Cl
|
IC50 |
= |
311.6 |
nM |
502.93 |
COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(C)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431605 |
OBDepict
CH
3
O
S
N
O
O
H
3
C
N
H
O
O
OH
Cl
|
IC50 |
= |
325.7 |
nM |
500.96 |
COc1ccc(Cl)cc1S(=O)(=O)N1CCc2c(C)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431735 |
OBDepict
Cl
N
N
O
O
H
N
O
O
|
IC50 |
= |
387.6 |
nM |
484.0 |
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2cc(Cl)c(N3CCOCC3)cc2C1 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431499 |
OBDepict
CH
3
O
S
N
O
O
H
H
3
C
N
H
O
O
OH
Cl
|
IC50 |
= |
452.8 |
nM |
500.96 |
COc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H](C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431736 |
OBDepict
CH
3
O
N
O
H
N
O
O
|
IC50 |
= |
468.2 |
nM |
408.5 |
CCOc1ccc2c(c1)CN(C(=O)[C@H]1CCCCN1C(=O)COc1ccccc1)C2 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431739 |
OBDepict
O
N
O
H
N
O
O
|
IC50 |
= |
472.5 |
nM |
434.54 |
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(C3CCOC3)cc2C1 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431802 |
OBDepict
O
N
O
H
N
O
O
H
O
|
IC50 |
= |
489.2 |
nM |
450.54 |
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(O[C@@H]3CCOC3)cc2C1 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431799 |
OBDepict
F
O
N
O
O
H
N
O
O
|
IC50 |
= |
507.2 |
nM |
482.55 |
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2cc(F)c(OC3CCOCC3)cc2C1 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431478 |
OBDepict
CH
3
O
S
O
O
N
CH
3
N
H
O
O
OH
Cl
|
IC50 |
= |
536.6 |
nM |
512.97 |
CCn1cc(S(=O)(=O)c2cc(Cl)ccc2OC)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431800 |
OBDepict
F
N
N
O
O
H
N
O
O
|
IC50 |
= |
540.3 |
nM |
467.54 |
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2cc(F)c(N3CCOCC3)cc2C1 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431777 |
OBDepict
Cl
N
N
O
H
N
O
O
|
IC50 |
= |
544.5 |
nM |
441.96 |
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431803 |
OBDepict
O
N
O
H
N
O
O
H
O
|
IC50 |
= |
550.5 |
nM |
450.54 |
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(O[C@H]3CCOC3)cc2C1 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431915 |
OBDepict
H
3
C
O
S
N
O
O
O
CH
3
NH
O
O
HO
Cl
|
IC50 |
= |
553.9 |
nM |
516.96 |
COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(C)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431914 |
OBDepict
H
3
C
O
S
N
O
O
O
Cl
NH
O
O
HO
Cl
|
IC50 |
= |
578.2 |
nM |
537.38 |
COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431909 |
OBDepict
CH
3
O
S
O
O
N
CH
3
HN
O
O
HO
Cl
|
IC50 |
= |
579.4 |
nM |
498.94 |
COc1ccc(Cl)cc1S(=O)(=O)c1cn(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431898 |
OBDepict
CH
3
O
S
N
O
O
H
3
C
N
H
O
F
O
HO
Cl
|
IC50 |
= |
583.5 |
nM |
518.95 |
COc1ccc(Cl)cc1S(=O)(=O)N1CC(C)c2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431778 |
OBDepict
CH
3
N
N
N
O
H
N
O
O
|
IC50 |
= |
585.9 |
nM |
422.53 |
Cc1ccnc(N2CCN(C(=O)[C@H]3CCCCN3C(=O)COc3ccccc3)CC2)c1 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431606 |
OBDepict
CH
3
O
S
N
O
O
H
3
C
N
H
O
Cl
O
OH
Cl
|
IC50 |
= |
591.1 |
nM |
535.41 |
COc1ccc(Cl)cc1S(=O)(=O)N1CCc2c(C)cc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431462 |
OBDepict
Cl
N
O
H
N
O
O
|
IC50 |
= |
616.2 |
nM |
398.89 |
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(Cl)cc2C1 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431730 |
OBDepict
O
N
O
H
N
O
Cl
|
IC50 |
= |
634.0 |
nM |
412.92 |
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1CCc2c(Cl)cccc2C1 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431737 |
OBDepict
O
N
O
H
N
O
O
|
IC50 |
= |
642.1 |
nM |
448.56 |
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(C3CCOCC3)cc2C1 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431900 |
OBDepict
CH
3
O
S
N
O
O
CH
3
HN
O
O
HO
Cl
|
IC50 |
= |
672.1 |
nM |
500.96 |
COc1ccc(Cl)cc1S(=O)(=O)N1CC(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431899 |
OBDepict
CH
3
O
S
N
O
O
H
3
C
N
H
O
Cl
O
HO
Cl
|
IC50 |
= |
685.8 |
nM |
535.41 |
COc1ccc(Cl)cc1S(=O)(=O)N1CC(C)c2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431850 |
OBDepict
O
N
H
N
S
H
N
O
O
|
IC50 |
= |
686.3 |
nM |
433.53 |
O=C1Cc2cc(-c3csc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)ccc2N1 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431498 |
OBDepict
CH
3
O
S
N
O
O
H
H
3
C
N
H
O
O
OH
Cl
|
IC50 |
= |
698.3 |
nM |
500.96 |
COc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431738 |
OBDepict
O
N
O
H
N
O
O
|
IC50 |
= |
701.2 |
nM |
434.54 |
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(OCC3CC3)cc2C1 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL2216779 |
OBDepict
CH
3
O
S
N
O
O
HN
O
O
HO
Cl
|
IC50 |
= |
740.0 |
nM |
486.93 |
COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21 |
Homo sapiens |
CHEMBL2217026 |
single protein format |
CHEMBL3431894 |
OBDepict
H
3
C
O
O
N
N
H
O
S
O
O
O
Cl
CH
3
O
HO
|
IC50 |
= |
782.3 |
nM |
518.93 |
COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(OC)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431549 |
OBDepict
CH
3
O
S
N
O
O
N
H
O
Cl
O
HO
Cl
|
IC50 |
= |
966.3 |
nM |
521.38 |
COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21 |
Homo sapiens |
CHEMBL3431931 |
single protein format |
CHEMBL3431731 |
OBDepict
H
3
C
O
N
O
H
N
O
O
|
IC50 |
= |
983.0 |
nM |
408.5 |
COc1cccc2c1CCN(C(=O)[C@H]1CCCCN1C(=O)COc1ccccc1)C2 |
Homo sapiens |
CHEMBL3431931 |
single protein format |