molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL1201746 |
|
IC50 |
= |
0.69 |
nM |
477.48 |
C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
Homo sapiens |
CHEMBL4194627 |
cell-based format |
CHEMBL225071 |
OBDepict
OH
O
N
H
H
O
HO
O
S
N
CH
3
N
O
N
H
H
3
C
|
IC50 |
= |
6.3 |
nM |
458.5 |
Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1 |
Homo sapiens |
CHEMBL3387469 |
cell-based format |
CHEMBL34259 |
OBDepict
OH
O
HN
H
O
HO
O
N
CH
3
N
N
N
NH
2
N
H
2
N
|
IC50 |
= |
12.0 |
nM |
454.45 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
Homo sapiens |
CHEMBL3387469 |
cell-based format |
CHEMBL4445651 |
OBDepict
OH
O
NH
H
O
HO
O
S
F
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
20.1 |
nM |
465.46 |
Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3F)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4309283 |
cell-based format |
CHEMBL3409335 |
OBDepict
HO
O
HN
H
O
OH
O
S
N
H
N
O
N
H
NH
2
|
IC50 |
= |
38.3 |
nM |
461.5 |
Nc1nc2[nH]cc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3412689 |
cell-based format |
CHEMBL3628345 |
OBDepict
HO
O
N
H
H
O
OH
O
S
O
NH
2
N
N
H
2
N
|
IC50 |
= |
54.0 |
nM |
447.47 |
Nc1nc(N)c2c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)coc2n1 |
Homo sapiens |
CHEMBL3632250 |
cell-based format |
CHEMBL3407519 |
OBDepict
HO
O
HN
H
O
OH
O
S
N
H
N
O
N
H
NH
2
|
IC50 |
= |
59.8 |
nM |
433.45 |
Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3412689 |
cell-based format |
CHEMBL4538151 |
OBDepict
HO
O
N
H
H
O
OH
O
F
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
62.0 |
nM |
459.43 |
Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4309283 |
cell-based format |
CHEMBL1834488 |
OBDepict
OH
O
NH
H
O
HO
O
S
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
101.0 |
nM |
447.47 |
Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3387469 |
cell-based format |
CHEMBL3409334 |
OBDepict
OH
O
N
H
H
O
HO
O
S
N
H
N
O
N
H
NH
2
|
IC50 |
= |
116.0 |
nM |
447.47 |
Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3412689 |
cell-based format |
CHEMBL225072 |
OBDepict
HO
O
HN
H
O
OH
O
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
138.0 |
nM |
427.42 |
Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3387469 |
cell-based format |
CHEMBL3628346 |
OBDepict
HO
O
N
H
H
O
OH
O
S
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
189.0 |
nM |
447.47 |
Nc1nc2[nH]c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3632250 |
cell-based format |
CHEMBL3628344 |
OBDepict
OH
O
NH
H
O
HO
O
S
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
197.0 |
nM |
447.47 |
Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3632250 |
cell-based format |
CHEMBL4465095 |
OBDepict
HO
O
N
H
H
O
OH
O
S
F
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
213.0 |
nM |
479.49 |
Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3F)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4309288 |
cell-based format |
CHEMBL3409336 |
OBDepict
OH
O
N
H
H
O
HO
O
S
N
H
N
O
N
H
NH
2
|
IC50 |
= |
243.2 |
nM |
475.53 |
Nc1nc2[nH]cc(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3412689 |
cell-based format |
CHEMBL390990 |
OBDepict
OH
O
N
H
O
HO
O
N
H
N
N
N
NH
2
N
NH
2
|
Ki |
= |
280.0 |
nM |
452.43 |
Nc1nc(N)c2nc(CNc3ccc4c(c3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)cnc2n1 |
Homo sapiens |
CHEMBL919632 |
cell-based format |
CHEMBL192632 |
OBDepict
HO
O
N
H
H
O
OH
O
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
304.0 |
nM |
441.44 |
Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4309283 |
cell-based format |
CHEMBL4557278 |
OBDepict
OH
O
NH
H
O
HO
O
N
F
N
H
N
O
N
H
NH
2
|
IC50 |
= |
468.0 |
nM |
474.45 |
Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4309283 |
cell-based format |
CHEMBL4437824 |
OBDepict
HO
O
N
H
H
O
OH
O
N
H
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
510.0 |
nM |
442.43 |
Nc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4432141 |
cell-based format |
CHEMBL388501 |
OBDepict
OH
O
N
O
OH
O
N
H
N
N
N
NH
2
N
NH
2
|
Ki |
= |
530.0 |
nM |
452.43 |
Nc1nc(N)c2nc(CNc3ccc4c(c3)CN(C(CCC(=O)O)C(=O)O)C4=O)cnc2n1 |
Homo sapiens |
CHEMBL919632 |
cell-based format |
CHEMBL4214638 |
OBDepict
HO
O
HN
H
O
OH
O
N
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
634.0 |
nM |
456.46 |
Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4309288 |
cell-based format |
CHEMBL4447805 |
OBDepict
HO
O
N
H
H
O
OH
O
O
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
641.0 |
nM |
443.42 |
Nc1nc2[nH]c(CCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4432141 |
cell-based format |
CHEMBL4471269 |
OBDepict
O
N
N
H
HN
O
N
O
N
H
H
NH
2
O
HO
O
OH
|
IC50 |
= |
642.0 |
nM |
470.44 |
Nc1nc2[nH]c(CCN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4432141 |
cell-based format |
CHEMBL4553188 |
OBDepict
HO
O
NH
H
O
OH
O
N
O
F
F
F
N
H
N
O
N
H
NH
2
|
IC50 |
= |
783.0 |
nM |
538.44 |
Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4432141 |
cell-based format |
CHEMBL4444011 |
OBDepict
OH
O
N
H
H
O
HO
O
N
O
H
3
C
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
808.0 |
nM |
484.47 |
CC(=O)N(CCc1cc2c(=O)[nH]c(N)nc2[nH]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
Homo sapiens |
CHEMBL4432141 |
cell-based format |