molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL475670 |
|
Ki |
= |
0.25 |
nM |
530.71 |
CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O |
Homo sapiens |
CHEMBL985936 |
cell-based format |
CHEMBL481213 |
OBDepict
H
3
C
HN
CH
3
H
HN
O
H
O
N
H
H
N
H
O
H
|
Ki |
= |
1.0 |
nM |
440.59 |
CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O |
Homo sapiens |
CHEMBL985936 |
cell-based format |
CHEMBL481422 |
OBDepict
H
3
C
N
H
CH
3
H
HN
O
H
O
N
H
H
N
H
O
|
Ki |
= |
1.84 |
nM |
476.62 |
CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL985936 |
cell-based format |
CHEMBL472832 |
OBDepict
H
3
C
N
H
CH
3
H
HN
O
H
O
N
H
H
H
N
H
O
H
|
Ki |
= |
2.09 |
nM |
528.7 |
CN[C@@H](C)C(=O)N[C@H]1C/C=CC[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O |
Homo sapiens |
CHEMBL985936 |
cell-based format |
CHEMBL3142652 |
OBDepict
CH
3
HN
CH
3
H
HN
O
H
N
O
H
H
N
N
H
O
H
O
ClH
ClH
|
IC50 |
= |
2.1 |
nM |
598.62 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.Cl.Cl |
Homo sapiens |
CHEMBL2318322 |
single protein format |
CHEMBL3216800 |
OBDepict
CH
3
HN
CH
3
H
HN
O
H
N
O
H
H
N
N
H
O
H
O
ClH
ClH
|
IC50 |
= |
2.6 |
nM |
592.57 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)c1ccccc1.Cl.Cl |
Homo sapiens |
CHEMBL2318322 |
single protein format |
CHEMBL3215905 |
OBDepict
CH
3
HN
CH
3
H
HN
O
H
N
O
H
H
N
N
H
O
H
ClH
ClH
|
IC50 |
= |
2.7 |
nM |
596.64 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1.Cl.Cl |
Homo sapiens |
CHEMBL2318322 |
single protein format |
CHEMBL456400 |
OBDepict
CH
3
N
H
H
3
C
H
NH
O
H
N
O
N
O
CH
3
H
H
N
H
O
|
Ki |
= |
3.0 |
nM |
519.65 |
CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL2160289 |
single protein format |
CHEMBL516172 |
OBDepict
H
3
C
NH
CH
3
H
HN
O
H
O
N
H
H
N
H
O
H
|
Ki |
= |
4.2 |
nM |
474.61 |
CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O |
Homo sapiens |
CHEMBL999328 |
assay format |
CHEMBL514738 |
OBDepict
CH
3
NH
H
NH
O
H
3
C
H
O
N
H
H
N
O
|
Ki |
= |
4.8 |
nM |
462.59 |
CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL999328 |
assay format |
CHEMBL2158051 |
OBDepict
H
3
C
N
H
CH
3
H
HN
O
H
N
O
N
O
H
H
N
H
O
CH
3
H
3
C
|
Ki |
= |
5.1 |
nM |
561.73 |
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL2162885 |
assay format |
CHEMBL1241426 |
OBDepict
H
3
C
HN
CH
3
H
HN
O
H
O
N
H
N
H
H
H
N
H
O
O
H
|
IC50 |
= |
5.3 |
nM |
573.74 |
CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O |
Homo sapiens |
CHEMBL1248346 |
cell-based format |
CHEMBL4164385 |
OBDepict
CH
3
HN
H
3
C
H
NH
O
H
N
O
H
S
N
O
O
CH
3
|
IC50 |
= |
5.7 |
nM |
512.68 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OC)c2)cs1)C1CCCCC1 |
Homo sapiens |
CHEMBL4135558 |
assay format |
CHEMBL515347 |
OBDepict
H
3
C
NH
CH
3
H
HN
O
H
O
N
H
H
N
H
O
|
Ki |
= |
5.9 |
nM |
510.64 |
CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL999328 |
assay format |
CHEMBL504559 |
OBDepict
H
3
C
N
H
CH
3
H
HN
O
H
N
O
N
O
H
H
N
H
O
|
Ki |
= |
6.3 |
nM |
595.74 |
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL1248346 |
cell-based format |
CHEMBL4581366 |
OBDepict
CH
3
HN
CH
3
H
HN
O
H
N
O
H
N
H
O
H
O
S
O
O
F
|
IC50 |
= |
9.0 |
nM |
552.67 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(OS(=O)(=O)F)cccc21)C1CCCCC1 |
Homo sapiens |
CHEMBL4416033 |
assay format |
CHEMBL2063869 |
OBDepict
H
3
C
N
H
H
3
C
H
HN
O
H
N
O
H
HN
O
S
N
N
|
IC50 |
= |
12.9 |
nM |
498.65 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 |
Homo sapiens |
CHEMBL4256815 |
single protein format |
CHEMBL3215904 |
OBDepict
CH
3
N
H
H
3
C
H
HN
O
H
N
O
H
H
N
N
H
O
CH
3
H
ClH
ClH
|
IC50 |
= |
14.0 |
nM |
570.61 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H](C)c1ccccc1)C1CCCCC1.Cl.Cl |
Homo sapiens |
CHEMBL2318322 |
single protein format |
CHEMBL456400 |
OBDepict
CH
3
N
H
H
3
C
H
NH
O
H
N
O
N
O
CH
3
H
H
N
H
O
|
IC50 |
= |
14.5 |
nM |
519.65 |
CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL2160289 |
single protein format |
CHEMBL4288478 |
OBDepict
H
3
C
NH
H
3
C
H
NH
O
H
N
O
H
F
N
H
O
H
3
C
H
F
F
F
F
|
IC50 |
= |
15.0 |
nM |
580.6 |
CN[C@@H](C)C(=O)N[C@@H](Cc1cc(C)c(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21 |
Homo sapiens |
CHEMBL4256815 |
single protein format |
CHEMBL1241426 |
OBDepict
H
3
C
HN
CH
3
H
HN
O
H
O
N
H
N
H
H
H
N
H
O
O
H
|
Ki |
< |
19.0 |
nM |
573.74 |
CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O |
Homo sapiens |
CHEMBL1248346 |
cell-based format |
CHEMBL2431768 |
OBDepict
H
3
C
NH
CH
3
H
HN
O
H
N
O
H
S
N
O
F
|
IC50 |
= |
19.0 |
nM |
500.64 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 |
Homo sapiens |
CHEMBL4416033 |
assay format |
CHEMBL515848 |
OBDepict
H
3
C
NH
CH
3
H
HN
O
H
O
N
H
H
N
H
O
|
Ki |
= |
20.0 |
nM |
524.67 |
CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL999328 |
assay format |
CHEMBL2158051 |
OBDepict
H
3
C
N
H
CH
3
H
HN
O
H
N
O
N
O
H
H
N
H
O
CH
3
H
3
C
|
IC50 |
= |
22.1 |
nM |
561.73 |
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL2162885 |
assay format |
CHEMBL1243385 |
OBDepict
CH
3
N
H
H
3
C
H
NH
O
H
O
N
H
HO
H
H
N
H
O
|
Ki |
= |
22.5 |
nM |
492.62 |
CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL1248346 |
cell-based format |
CHEMBL1242922 |
OBDepict
CH
3
N
H
H
3
C
H
NH
O
H
O
N
H
HO
H
H
N
H
O
|
Ki |
= |
24.8 |
nM |
492.62 |
CN[C@@H](C)C(=O)N[C@H]1CC[C@H](O)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL1248346 |
cell-based format |
CHEMBL504559 |
OBDepict
H
3
C
N
H
CH
3
H
HN
O
H
N
O
N
O
H
H
N
H
O
|
IC50 |
= |
26.3 |
nM |
595.74 |
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL1248346 |
cell-based format |
CHEMBL4288451 |
OBDepict
H
3
C
NH
H
3
C
H
N
H
O
H
N
O
H
N
H
O
S
H
O
O
HO
F
|
IC50 |
= |
30.6 |
nM |
560.65 |
CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21 |
Homo sapiens |
CHEMBL4256815 |
single protein format |
CHEMBL2063869 |
OBDepict
H
3
C
N
H
H
3
C
H
HN
O
H
N
O
H
HN
O
S
N
N
|
Ki |
= |
43.0 |
nM |
498.65 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 |
Homo sapiens |
CHEMBL2066542 |
single protein format |
CHEMBL4437401 |
OBDepict
CH
3
N
H
H
3
C
H
NH
O
H
N
O
H
HN
O
O
H
S
O
O
F
F
|
IC50 |
= |
47.0 |
nM |
578.64 |
CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21 |
Homo sapiens |
CHEMBL4416033 |
assay format |
CHEMBL4277802 |
OBDepict
H
3
C
NH
H
3
C
H
NH
O
H
N
O
H
N
H
O
+
N
H
O
_
O
F
|
IC50 |
= |
53.5 |
nM |
525.58 |
CN[C@@H](C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21 |
Homo sapiens |
CHEMBL4256815 |
single protein format |
CHEMBL4276715 |
OBDepict
H
2
N
NH
H
N
O
O
H
HN
CH
3
H
N
H
O
H
3
C
H
F
|
IC50 |
= |
56.6 |
nM |
433.53 |
CN[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCc2c(F)cccc21 |
Homo sapiens |
CHEMBL4256815 |
single protein format |
CHEMBL481422 |
OBDepict
H
3
C
N
H
CH
3
H
HN
O
H
O
N
H
H
N
H
O
|
IC50 |
= |
74.7 |
nM |
476.62 |
CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL1248346 |
cell-based format |
CHEMBL1243385 |
OBDepict
CH
3
N
H
H
3
C
H
NH
O
H
O
N
H
HO
H
H
N
H
O
|
IC50 |
= |
91.8 |
nM |
492.62 |
CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL1248346 |
cell-based format |
CHEMBL1242922 |
OBDepict
CH
3
N
H
H
3
C
H
NH
O
H
O
N
H
HO
H
H
N
H
O
|
IC50 |
= |
99.6 |
nM |
492.62 |
CN[C@@H](C)C(=O)N[C@H]1CC[C@H](O)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
Homo sapiens |
CHEMBL1248346 |
cell-based format |
CHEMBL481421 |
OBDepict
H
3
C
HN
CH
3
H
HN
O
H
O
N
H
H
N
H
O
H
|
Ki |
= |
132.0 |
nM |
440.59 |
CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O |
Homo sapiens |
CHEMBL985936 |
cell-based format |
CHEMBL4280168 |
OBDepict
H
3
C
NH
H
3
C
H
N
H
O
H
N
O
CH
3
H
3
C
H
HN
O
H
O
NH
2
|
IC50 |
= |
209.0 |
nM |
445.56 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C |
Homo sapiens |
CHEMBL4256815 |
single protein format |
CHEMBL365059 |
OBDepict
CH
3
CH
3
H
N
H
H
O
H
2
N
O
H
N
O
NH
H
CH
3
CH
3
O
H
2
N
H
3
C
H
|
Ki |
= |
328.0 |
nM |
397.52 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(N)=O |
Homo sapiens |
CHEMBL2162885 |
assay format |
CHEMBL4291176 |
OBDepict
CH
3
N
H
H
3
C
H
NH
O
H
N
O
H
HN
O
H
P
O
NH
2
O
OH
HO
|
IC50 |
= |
364.3 |
nM |
587.61 |
CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL4256815 |
single protein format |
CHEMBL458791 |
OBDepict
H
3
C
NH
CH
3
H
HN
O
H
O
N
H
H
N
H
O
H
|
Ki |
= |
370.0 |
nM |
474.61 |
CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O |
Homo sapiens |
CHEMBL999328 |
assay format |
CHEMBL457092 |
OBDepict
CH
3
O
O
NH
H
O
H
3
C
H
3
C
HO
H
NH
2
H
|
IC50 |
= |
690.0 |
nM |
322.41 |
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1 |
Homo sapiens |
CHEMBL954222 |
cell-based format |