molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4445651 |
|
IC50 |
= |
0.14 |
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 |
CHEMBL4309285 |
cell-based format |
CHEMBL1834488 |
OBDepict
OH
O
NH
H
O
HO
O
S
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
0.31 |
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 |
CHEMBL3387471 |
cell-based format |
CHEMBL3628344 |
OBDepict
OH
O
NH
H
O
HO
O
S
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
0.33 |
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 |
CHEMBL3632252 |
cell-based format |
CHEMBL4790375 |
OBDepict
OH
O
NH
H
O
HO
O
S
S
N
O
N
H
2
N
H
|
IC50 |
= |
0.34 |
nM |
464.53 |
Nc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4714598 |
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 |
= |
0.36 |
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 |
CHEMBL4309285 |
cell-based format |
CHEMBL4759798 |
OBDepict
OH
O
NH
H
O
HO
O
S
S
N
O
N
H
2
N
H
|
IC50 |
= |
0.44 |
nM |
464.53 |
Nc1nc2sc(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4714598 |
cell-based format |
CHEMBL4467936 |
OBDepict
HO
O
N
H
H
O
OH
O
S
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
0.51 |
nM |
459.48 |
Nc1nc2[nH]c(CCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4432142 |
cell-based format |
CHEMBL4540298 |
OBDepict
OH
O
NH
H
O
HO
O
F
N
H
N
O
N
H
NH
2
|
IC50 |
= |
0.58 |
nM |
473.46 |
Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4309285 |
cell-based format |
CHEMBL3628346 |
OBDepict
HO
O
N
H
H
O
OH
O
S
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
0.61 |
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 |
CHEMBL3632252 |
cell-based format |
CHEMBL4557278 |
OBDepict
OH
O
NH
H
O
HO
O
N
F
N
H
N
O
N
H
NH
2
|
IC50 |
= |
0.69 |
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 |
CHEMBL4309285 |
cell-based format |
CHEMBL4783397 |
OBDepict
OH
O
NH
H
O
HO
O
S
S
N
O
N
NH
2
H
|
IC50 |
= |
0.91 |
nM |
478.55 |
Nc1nc2sc(CCCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4714598 |
cell-based format |
CHEMBL4761741 |
OBDepict
OH
O
N
H
H
O
HO
O
S
S
N
O
N
NH
2
H
|
IC50 |
= |
1.08 |
nM |
464.53 |
Nc1nc2sc(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4714598 |
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 |
= |
1.08 |
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 |
CHEMBL4432142 |
cell-based format |
CHEMBL4538151 |
OBDepict
HO
O
N
H
H
O
OH
O
F
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
1.12 |
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 |
CHEMBL4309285 |
cell-based format |
CHEMBL4214638 |
OBDepict
HO
O
HN
H
O
OH
O
N
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
1.27 |
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 |
CHEMBL4194629 |
cell-based format |
CHEMBL4435608 |
OBDepict
HO
O
NH
H
O
OH
O
N
O
CH
3
N
H
N
O
N
H
NH
2
|
IC50 |
= |
1.4 |
nM |
470.44 |
CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
Homo sapiens |
CHEMBL4410581 |
cell-based format |
CHEMBL4441626 |
OBDepict
OH
O
NH
H
O
HO
O
F
N
H
N
O
N
H
NH
2
|
IC50 |
= |
1.4 |
nM |
473.46 |
Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4309285 |
cell-based format |
CHEMBL4562619 |
OBDepict
HO
O
N
H
H
O
OH
O
N
O
CH
3
N
H
N
O
N
H
NH
2
|
IC50 |
= |
1.78 |
nM |
470.44 |
CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c1 |
Homo sapiens |
CHEMBL4410581 |
cell-based format |
CHEMBL590740 |
OBDepict
HO
O
N
H
H
O
OH
O
S
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
1.82 |
nM |
461.5 |
Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3412691 |
cell-based format |
CHEMBL4447805 |
OBDepict
HO
O
N
H
H
O
OH
O
O
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
1.89 |
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 |
CHEMBL4432142 |
cell-based format |
CHEMBL2158681 |
OBDepict
HO
O
N
H
H
O
OH
O
S
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
2.5 |
nM |
461.5 |
Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4309285 |
cell-based format |
CHEMBL4741259 |
OBDepict
HO
O
N
H
H
O
HO
O
S
S
N
O
N
H
2
N
H
|
IC50 |
= |
2.55 |
nM |
478.55 |
Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4714598 |
cell-based format |
CHEMBL4471269 |
OBDepict
O
N
N
H
HN
O
N
O
N
H
H
NH
2
O
HO
O
OH
|
IC50 |
= |
3.01 |
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 |
CHEMBL4432142 |
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 |
= |
3.04 |
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 |
CHEMBL4432142 |
cell-based format |
CHEMBL192632 |
OBDepict
HO
O
N
H
H
O
OH
O
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
4.1 |
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 |
CHEMBL4309285 |
cell-based format |
CHEMBL4213181 |
OBDepict
OH
O
NH
H
O
HO
O
N
N
H
N
O
N
H
NH
2
|
IC50 |
= |
4.43 |
nM |
452.43 |
Nc1nc2[nH]c(CCC#Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4194629 |
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 |
= |
4.87 |
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 |
CHEMBL4432142 |
cell-based format |
CHEMBL4755197 |
OBDepict
HO
O
N
H
H
O
HO
O
S
S
N
O
N
H
2
N
H
|
IC50 |
= |
5.62 |
nM |
478.55 |
Nc1nc2sc(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4714598 |
cell-based format |
CHEMBL365307 |
OBDepict
HO
O
HN
H
O
OH
O
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
6.3 |
nM |
455.47 |
Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4194629 |
cell-based format |
CHEMBL3335604 |
OBDepict
HO
O
N
H
H
O
HO
O
S
N
H
N
O
N
H
NH
2
|
IC50 |
= |
6.6 |
nM |
433.45 |
Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3387471 |
cell-based format |
CHEMBL4515056 |
OBDepict
OH
O
HN
H
O
HO
O
S
N
O
H
3
C
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
7.78 |
nM |
476.47 |
CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1 |
Homo sapiens |
CHEMBL4410581 |
cell-based format |
CHEMBL491104 |
OBDepict
OH
O
N
H
H
O
HO
O
S
N
O
N
NH
2
H
|
IC50 |
= |
9.0 |
nM |
472.52 |
Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4714598 |
cell-based format |
CHEMBL3335605 |
OBDepict
HO
O
N
H
H
O
HO
O
S
N
H
N
O
N
H
NH
2
|
IC50 |
= |
9.5 |
nM |
461.5 |
Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3387471 |
cell-based format |
CHEMBL4789686 |
OBDepict
HO
O
N
H
H
O
HO
O
O
S
N
O
N
H
2
N
H
|
IC50 |
= |
10.5 |
nM |
462.48 |
Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)o3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4714598 |
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 |
= |
15.0 |
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 |
CHEMBL3387471 |
cell-based format |
CHEMBL4205344 |
OBDepict
HO
O
HN
H
O
OH
O
N
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
15.02 |
nM |
456.46 |
Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4194629 |
cell-based format |
CHEMBL3335606 |
OBDepict
HO
O
N
H
O
S
N
H
N
O
N
H
NH
2
|
IC50 |
= |
27.4 |
nM |
403.46 |
Nc1nc2[nH]c(CCCc3ccc(C(=O)NCCCC(=O)O)s3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3387471 |
cell-based format |
CHEMBL3409336 |
OBDepict
OH
O
N
H
H
O
HO
O
S
N
H
N
O
N
H
NH
2
|
IC50 |
= |
45.5 |
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 |
CHEMBL3412691 |
cell-based format |
CHEMBL3409335 |
OBDepict
HO
O
HN
H
O
OH
O
S
N
H
N
O
N
H
NH
2
|
IC50 |
= |
49.3 |
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 |
CHEMBL3412691 |
cell-based format |
CHEMBL3335607 |
OBDepict
CH
3
HN
H
O
HO
O
S
N
H
N
O
N
H
NH
2
|
IC50 |
= |
55.7 |
nM |
417.49 |
CCC[C@H](NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O |
Homo sapiens |
CHEMBL3387471 |
cell-based format |
CHEMBL3409334 |
OBDepict
OH
O
N
H
H
O
HO
O
S
N
H
N
O
N
H
NH
2
|
IC50 |
= |
109.0 |
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 |
CHEMBL3412691 |
cell-based format |
CHEMBL3628347 |
OBDepict
HO
O
HN
H
O
OH
O
S
O
NH
2
N
N
H
2
N
|
IC50 |
= |
148.0 |
nM |
447.47 |
Nc1nc(N)c2c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)coc2n1 |
Homo sapiens |
CHEMBL3632252 |
cell-based format |
CHEMBL3628345 |
OBDepict
HO
O
N
H
H
O
OH
O
S
O
NH
2
N
N
H
2
N
|
IC50 |
= |
154.0 |
nM |
447.47 |
Nc1nc(N)c2c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)coc2n1 |
Homo sapiens |
CHEMBL3632252 |
cell-based format |
CHEMBL1201746 |
OBDepict
HC
N
N
N
H
O
N
H
2
N
N
H
NH
2
O
HO
O
OH
|
IC50 |
= |
168.0 |
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 |
CHEMBL4194629 |
cell-based format |
CHEMBL4209721 |
OBDepict
HO
O
HN
H
O
OH
O
N
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
186.0 |
nM |
456.46 |
Nc1nc2[nH]c(CCCCc3cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)n3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4194629 |
cell-based format |
CHEMBL225072 |
OBDepict
HO
O
HN
H
O
OH
O
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
388.0 |
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 |
CHEMBL3387472 |
cell-based format |
CHEMBL4218109 |
OBDepict
OH
O
NH
H
O
HO
O
N
N
H
N
O
N
H
NH
2
|
IC50 |
= |
449.0 |
nM |
452.43 |
Nc1nc2[nH]c(CCC#Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4194629 |
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 |
= |
461.0 |
nM |
454.45 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
Homo sapiens |
CHEMBL3387472 |
cell-based format |
CHEMBL3407519 |
OBDepict
HO
O
HN
H
O
OH
O
S
N
H
N
O
N
H
NH
2
|
IC50 |
= |
550.0 |
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 |
CHEMBL3412691 |
cell-based format |
CHEMBL3335603 |
OBDepict
OH
O
S
N
H
N
O
N
H
H
2
N
|
IC50 |
= |
661.0 |
nM |
318.36 |
Nc1nc2[nH]c(CCCc3ccc(C(=O)O)s3)cc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3387471 |
cell-based format |
CHEMBL4476555 |
OBDepict
HO
O
HN
H
O
HO
O
S
N
O
CH
3
N
H
N
O
N
H
NH
2
|
IC50 |
= |
867.0 |
nM |
476.47 |
CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs1 |
Homo sapiens |
CHEMBL4410581 |
cell-based format |