molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL232154 |
|
Ki |
= |
6.0 |
nM |
586.14 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CNC(=N)N)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL233711 |
OBDepict
CH
3
HN
H
N
H
O
HN
O
H
NH
H
3
C
CH
3
O
H
NH
O
F
F
F
|
Ki |
= |
6.0 |
nM |
591.68 |
CNC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL384501 |
OBDepict
H
3
C
H
N
H
O
HN
O
H
NH
H
3
C
CH
3
O
H
NH
O
O
H
3
C
|
Ki |
= |
8.0 |
nM |
552.72 |
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OC)cc2)NCCOc2ccccc2CCCNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL385087 |
OBDepict
CH
3
H
N
H
O
HN
O
H
NH
H
3
C
CH
3
O
H
NH
O
|
Ki |
= |
8.3 |
nM |
572.75 |
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc3ccccc23)NCCOc2ccccc2CCCNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL450634 |
OBDepict
CH
3
H
N
H
O
HN
O
H
NH
CH
3
H
3
C
O
H
NH
O
S
|
Ki |
= |
11.0 |
nM |
578.78 |
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2csc3ccccc23)NCCOc2ccccc2CCCNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL274876 |
OBDepict
NH
2
H
N
H
O
HN
O
H
NH
CH
3
H
3
C
O
H
NH
O
F
F
F
|
Ki |
= |
15.0 |
nM |
577.65 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL233561 |
OBDepict
H
3
C
N
CH
3
H
N
H
O
NH
O
H
HN
H
3
C
CH
3
O
H
HN
O
Cl
|
Ki |
= |
16.0 |
nM |
572.15 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CN(C)C)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL392657 |
OBDepict
Cl
H
HN
O
HN
O
H
H
3
C
CH
3
O
N
H
H
N
O
NH
N
|
Ki |
= |
18.0 |
nM |
595.14 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](Cn2cccn2)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL400635 |
OBDepict
H
3
C
N
CH
3
H
N
H
O
NH
O
H
HN
H
3
C
CH
3
O
H
HN
O
Cl
|
Ki |
= |
27.0 |
nM |
572.15 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN(C)C)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL234810 |
OBDepict
H
2
N
HN
H
N
H
O
NH
O
H
HN
H
3
C
CH
3
O
H
HN
O
Cl
|
Ki |
= |
27.0 |
nM |
585.15 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CCC(=N)N)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL233560 |
OBDepict
H
3
C
NH
H
N
H
O
HN
O
H
NH
H
3
C
CH
3
O
H
NH
O
Cl
|
Ki |
= |
31.0 |
nM |
558.12 |
CNC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL215825 |
OBDepict
H
3
C
H
N
H
O
HN
O
H
NH
H
3
C
CH
3
O
H
NH
O
HO
|
Ki |
= |
55.0 |
nM |
538.69 |
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL215440 |
OBDepict
CH
3
H
N
H
O
NH
O
H
HN
CH
3
H
3
C
O
H
HN
O
|
Ki |
= |
57.0 |
nM |
522.69 |
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NCCOc2ccccc2CCCNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL392553 |
OBDepict
H
2
N
NH
HN
H
N
H
O
NH
O
H
HN
H
3
C
CH
3
O
H
HN
O
Cl
|
Ki |
= |
57.0 |
nM |
586.14 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNC(=N)N)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL391045 |
OBDepict
H
2
N
H
N
H
O
NH
O
H
HN
H
3
C
CH
3
O
H
HN
O
Cl
|
Ki |
= |
60.0 |
nM |
544.1 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL393439 |
OBDepict
Cl
H
HN
O
HN
O
H
H
3
C
CH
3
O
N
H
H
N
O
NH
N
|
Ki |
= |
62.0 |
nM |
595.14 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](Cn2ccnc2)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL215946 |
OBDepict
H
3
C
CH
3
H
N
H
O
HN
O
H
NH
H
3
C
CH
3
O
H
NH
O
HO
|
Ki |
= |
62.0 |
nM |
550.7 |
CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL393541 |
OBDepict
H
2
N
H
N
H
O
NH
O
H
HN
H
3
C
CH
3
O
H
HN
O
Cl
|
Ki |
= |
64.0 |
nM |
544.1 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL215016 |
OBDepict
CH
3
H
N
H
O
NH
O
H
HN
CH
3
H
3
C
O
H
HN
O
|
Ki |
= |
78.0 |
nM |
520.67 |
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NCCOc2ccccc2/C=C/CNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL216400 |
OBDepict
H
3
C
H
N
H
O
NH
O
H
HN
CH
3
H
3
C
O
H
HN
O
|
Ki |
= |
79.0 |
nM |
572.75 |
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NCCOc2ccccc2CCCNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL234191 |
OBDepict
F
H
HN
O
HN
O
H
H
3
C
CH
3
O
N
H
H
O
NH
N
S
|
Ki |
= |
116.0 |
nM |
595.74 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](Cc2cscn2)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL214935 |
OBDepict
H
3
C
H
N
H
O
HN
O
H
NH
H
3
C
CH
3
O
H
NH
O
HO
|
Ki |
= |
137.0 |
nM |
536.67 |
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL393112 |
OBDepict
H
2
N
H
N
H
O
NH
O
H
HN
H
3
C
CH
3
O
H
HN
O
OH
|
Ki |
= |
171.0 |
nM |
525.65 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL437326 |
OBDepict
OH
H
HN
O
HN
O
H
CH
3
CH
3
O
N
H
H
O
NH
|
Ki |
= |
185.0 |
nM |
584.72 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC(=O)[C@H](Cc2ccccc2)NC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL386626 |
OBDepict
H
3
C
H
N
H
O
HN
O
H
O
H
3
C
CH
3
O
H
NH
O
HO
|
Ki |
= |
192.0 |
nM |
539.67 |
CCC[C@@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL385293 |
OBDepict
CH
3
H
N
H
O
NH
O
H
CH
3
HN
O
H
HN
O
OH
|
Ki |
= |
196.0 |
nM |
508.62 |
CCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL214570 |
OBDepict
H
3
C
CH
3
H
N
O
NH
CH
3
O
H
HN
H
3
C
H
3
C
O
H
HN
O
HO
|
Ki |
= |
222.0 |
nM |
566.74 |
CC(C)C[C@H]1C(=O)NCCCc2ccccc2OCCN[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(C)C)C(=O)N1C |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL385673 |
OBDepict
CH
3
H
N
H
O
HN
O
H
NH
CH
3
H
3
C
O
H
NH
O
N
H
|
Ki |
= |
255.0 |
nM |
561.73 |
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NCCOc2ccccc2CCCNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL383881 |
OBDepict
H
3
C
H
N
H
O
HN
O
H
NH
H
3
C
CH
3
O
H
NH
O
HO
|
Ki |
= |
335.0 |
nM |
536.67 |
CCC[C@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL232342 |
OBDepict
H
2
N
H
N
H
O
NH
O
H
HN
H
3
C
CH
3
O
H
HN
O
OH
|
Ki |
= |
342.0 |
nM |
539.68 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CCN)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL232550 |
OBDepict
H
3
C
HN
CH
3
H
N
H
O
NH
O
H
HN
CH
3
H
3
C
O
H
HN
O
OH
|
Ki |
= |
376.0 |
nM |
567.73 |
CC(C)NC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL232359 |
OBDepict
H
2
N
NH
O
H
N
H
O
NH
O
H
HN
H
3
C
CH
3
O
H
HN
O
Cl
|
Ki |
= |
543.0 |
nM |
587.12 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CNC(N)=O)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL386036 |
OBDepict
HO
H
N
H
O
NH
O
H
HN
H
3
C
CH
3
O
H
HN
O
OH
|
Ki |
= |
650.0 |
nM |
524.62 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC(=O)[C@H](CO)NC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL214508 |
OBDepict
H
2
N
H
N
H
O
NH
O
H
HN
H
3
C
CH
3
O
H
HN
O
OH
|
Ki |
= |
664.0 |
nM |
565.72 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC(=O)[C@H](CCCCN)NC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL214555 |
OBDepict
H
3
C
H
N
H
O
HN
O
H
NH
CH
3
CH
3
O
H
N
H
OH
|
Ki |
= |
701.0 |
nM |
444.58 |
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC/C=C/CCNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |
CHEMBL391524 |
OBDepict
H
2
N
H
N
H
O
NH
O
H
HN
H
3
C
CH
3
O
H
HN
O
OH
|
Ki |
= |
889.0 |
nM |
551.69 |
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC(=O)[C@H](CCCN)NC1=O |
Homo sapiens |
CHEMBL896576 |
cell-based format |
CHEMBL215169 |
OBDepict
CH
3
H
N
H
O
HN
O
H
NH
CH
3
H
3
C
O
H
NH
O
OH
|
Ki |
= |
982.0 |
nM |
524.66 |
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCNC1=O |
Homo sapiens |
CHEMBL853861 |
single protein format |