molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL3703477 |
|
IC50 |
= |
0.04 |
nM |
428.87 |
C[C@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(O)no1)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3703472 |
OBDepict
OH
O
N
H
H
O
HO
O
H
2
N
Cl
|
IC50 |
= |
0.07 |
nM |
402.83 |
NC(=O)/C=C(O)C(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1 |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3676152 |
OBDepict
OH
O
NH
H
O
O
N
OH
Cl
|
IC50 |
= |
0.07 |
nM |
400.82 |
O=C(O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(O)no1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3703478 |
OBDepict
O
NH
HN
H
N
N
CH
3
H
N
H
N
O
OH
Cl
|
IC50 |
= |
0.09 |
nM |
414.85 |
C[C@H](N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nnn[nH]1)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3703482 |
OBDepict
Cl
N
H
H
N
H
O
H
N
N
O
OH
N
H
N
|
IC50 |
= |
0.2 |
nM |
504.98 |
O=C(O)[C@H](CCc1ccccc1)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nnn[nH]1 |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3703475 |
OBDepict
HO
O
N
H
H
O
O
OH
Cl
Cl
|
IC50 |
= |
0.2 |
nM |
424.28 |
O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cc(Cl)ccc2Cl)cc1 |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3703483 |
OBDepict
CH
3
NH
H
O
HO
H
N
H
O
N
N
N
H
N
Cl
|
IC50 |
= |
0.2 |
nM |
428.88 |
CC[C@H](N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nnn[nH]1)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3703479 |
OBDepict
O
NH
HN
H
N
N
CH
3
H
N
H
N
O
OH
Cl
Cl
|
IC50 |
= |
0.3 |
nM |
449.3 |
C[C@H](N[C@@H](Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1nnn[nH]1)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3677671 |
OBDepict
Cl
NH
H
H
3
C
H
O
O
HO
O
N
OH
|
IC50 |
= |
0.3 |
nM |
428.87 |
C[C@@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(O)no1)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3703484 |
OBDepict
O
NH
H
O
OH
CH
3
H
O
OH
Cl
|
IC50 |
= |
0.3 |
nM |
417.89 |
C[C@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)CCC(=O)O)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3703473 |
OBDepict
CH
3
N
O
N
H
O
H
O
OH
F
Cl
|
IC50 |
= |
0.4 |
nM |
430.86 |
CCc1ncc(C(=O)N[C@@H](CC(=O)O)Cc2ccc(-c3cc(Cl)ccc3F)cc2)o1 |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3676145 |
OBDepict
HO
O
N
H
H
O
N
O
N
H
O
Cl
|
IC50 |
= |
0.5 |
nM |
401.81 |
O=C(O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1n[nH]c(=O)o1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3676151 |
OBDepict
HO
O
N
H
H
O
F
F
F
F
O
OH
Cl
|
IC50 |
= |
0.5 |
nM |
461.8 |
O=C(O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)C(F)(F)C(F)(F)C(=O)O |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3676144 |
OBDepict
CH
3
O
Cl
N
H
H
O
O
OH
O
HO
|
IC50 |
= |
0.7 |
nM |
419.86 |
COc1ccc(Cl)cc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3676147 |
OBDepict
CH
3
O
F
N
H
H
O
O
HO
O
N
HO
|
IC50 |
= |
0.7 |
nM |
414.39 |
COc1ccc(F)cc1-c1ccc(C[C@H](CC(=O)O)NC(=O)c2cc(O)no2)cc1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3676153 |
OBDepict
HO
O
N
H
H
HN
O
O
OH
Cl
|
IC50 |
= |
0.8 |
nM |
390.82 |
O=C(O)CNC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3929999 |
OBDepict
OH
O
H
3
C
H
NH
H
O
N
N
O
HO
|
IC50 |
= |
1.0 |
nM |
433.46 |
C[C@@H](C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)ncn1)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3676150 |
OBDepict
HO
O
N
H
H
O
O
OH
Cl
|
IC50 |
= |
1.1 |
nM |
389.83 |
O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3676154 |
OBDepict
OH
O
N
H
H
O
N
N
N
N
H
Cl
|
IC50 |
= |
1.2 |
nM |
385.81 |
O=C(O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1nn[nH]n1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3676143 |
OBDepict
CH
3
O
F
N
H
H
O
O
OH
O
HO
|
IC50 |
= |
2.3 |
nM |
403.41 |
COc1ccc(F)cc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3695451 |
OBDepict
Cl
N
H
H
HN
O
CH
3
H
O
O
OH
N
OH
|
IC50 |
= |
2.4 |
nM |
429.86 |
C[C@H](N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1cc(O)no1)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3676146 |
OBDepict
CH
3
N
O
N
H
O
H
O
OH
Cl
|
IC50 |
= |
2.7 |
nM |
412.87 |
CCc1ncc(C(=O)N[C@@H](CC(=O)O)Cc2ccc(-c3cccc(Cl)c3)cc2)o1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3639750 |
OBDepict
OH
O
N
H
H
O
N
N
HO
|
IC50 |
= |
3.0 |
nM |
377.4 |
O=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cnc(O)nc1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3676141 |
OBDepict
CH
3
O
N
H
H
O
O
OH
O
HO
|
IC50 |
= |
4.0 |
nM |
385.42 |
COc1ccccc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3676140 |
OBDepict
HO
O
N
H
H
O
O
OH
F
|
IC50 |
= |
7.0 |
nM |
373.38 |
O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(F)c2)cc1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3902042 |
OBDepict
OH
O
H
3
C
H
NH
H
O
N
N
H
O
OH
|
IC50 |
= |
7.3 |
nM |
421.45 |
C[C@@H](C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1c[nH]c(C(=O)O)n1)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3703480 |
OBDepict
O
HN
NH
H
N
N
CH
3
H
N
H
N
O
HO
|
IC50 |
= |
11.0 |
nM |
380.41 |
C[C@H](N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nnn[nH]1)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3703476 |
OBDepict
OH
O
H
3
C
H
NH
H
O
N
N
N
H
N
|
IC50 |
= |
14.0 |
nM |
379.42 |
C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1nnn[nH]1)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3676138 |
OBDepict
H
3
C
O
O
N
H
O
H
O
HO
Cl
|
IC50 |
= |
15.0 |
nM |
431.92 |
CCOC(=O)CCCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3676139 |
OBDepict
O
NH
O
O
O
OH
Cl
|
IC50 |
= |
15.0 |
nM |
506.0 |
O=C(O)CC(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)CCC(=O)Oc1ccc2c(c1)CCC2 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3676137 |
OBDepict
CH
3
O
O
N
H
O
H
O
OH
Cl
|
IC50 |
= |
18.0 |
nM |
445.94 |
CCCCOC(=O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3703474 |
OBDepict
H
3
C
O
O
N
H
H
O
N
O
O
|
IC50 |
= |
18.0 |
nM |
528.65 |
CCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CN1CCCC1C(=O)OCc1ccccc1 |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3676155 |
OBDepict
HO
O
N
H
H
O
O
OH
|
IC50 |
= |
42.0 |
nM |
355.39 |
O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2)cc1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3676149 |
OBDepict
HO
O
N
H
H
O
N
N
N
H
N
|
IC50 |
= |
56.0 |
nM |
351.37 |
O=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1nnn[nH]1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3676142 |
OBDepict
OH
O
HN
H
O
N
N
O
OH
|
IC50 |
= |
67.0 |
nM |
405.41 |
O=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)ncn1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3676148 |
OBDepict
H
N
H
O
O
HO
O
OH
|
IC50 |
= |
75.0 |
nM |
355.39 |
O=C(O)CCNC(=O)[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2)cc1 |
Homo sapiens |
CHEMBL3706013 |
cell-based format |
CHEMBL3703481 |
OBDepict
O
NH
HN
H
N
N
CH
3
H
N
CH
3
N
O
OH
Cl
|
IC50 |
= |
91.0 |
nM |
428.88 |
C[C@H](N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nnnn1C)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3677669 |
OBDepict
H
N
H
N
H
O
H
3
C
H
O
OH
O
HO
|
IC50 |
= |
93.0 |
nM |
384.43 |
C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)NCC(=O)O)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3677670 |
OBDepict
OH
O
H
3
C
H
NH
H
N
O
N
O
OH
|
IC50 |
= |
142.0 |
nM |
421.45 |
C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)n1ccc(C(=O)O)n1)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3926616 |
OBDepict
O
N
H
H
CH
3
H
O
HO
S
N
H
3
C
|
IC50 |
= |
250.0 |
nM |
500.66 |
Cc1nc2ccc(CCCC(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C[C@H](C)C(=O)O)cc2s1 |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3677666 |
OBDepict
H
HN
O
CH
3
H
O
OH
CH
3
CH
3
O
OH
|
IC50 |
= |
267.0 |
nM |
411.5 |
C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CC(C)(C)C(=O)O)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3677665 |
OBDepict
HO
O
CH
3
H
HN
H
O
O
HO
|
IC50 |
= |
283.0 |
nM |
431.49 |
C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cccc(C(=O)O)c1)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3677667 |
OBDepict
OH
O
H
3
C
H
NH
H
O
O
O
O
OH
|
IC50 |
= |
350.0 |
nM |
449.46 |
C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(=O)cc(C(=O)O)o1)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |
CHEMBL3677668 |
OBDepict
OH
O
H
3
C
H
NH
H
N
O
H
O
OH
|
IC50 |
= |
450.0 |
nM |
424.5 |
C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N1CCC[C@H]1C(=O)O)C(=O)O |
Homo sapiens |
CHEMBL3706305 |
cell-based format |