molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4859660 |
|
IC50 |
= |
-2800.0 |
nM |
378.36 |
Nc1ncc(-c2cccc([N+](=O)[O-])c2F)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804350 |
cell-based format |
CHEMBL4855730 |
OBDepict
F
NH
S
N
O
O
H
2
N
O
HN
|
IC50 |
= |
-1700.0 |
nM |
452.51 |
Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2F)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804350 |
cell-based format |
CHEMBL388978 |
OBDepict
CH
3
HN
H
H
O
H
O
N
H
3
C
H
3
C
N
O
N
H
|
IC50 |
= |
0.298 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL4328331 |
single protein format |
CHEMBL4635883 |
OBDepict
NH
2
O
N
HN
N
N
N
H
NH
2
CH
3
CH
3
H
3
C
CH
3
|
IC50 |
= |
8.0 |
nM |
397.53 |
CC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)C)n1 |
Homo sapiens |
CHEMBL4629876 |
single protein format |
CHEMBL4633229 |
OBDepict
N
CH
3
CH
3
HN
N
N
N
O
NH
2
H
NH
2
|
IC50 |
= |
22.0 |
nM |
455.57 |
CC(C)(C#N)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(-c2ccccc2)c1 |
Homo sapiens |
CHEMBL4629886 |
assay format |
CHEMBL4640712 |
OBDepict
N
CH
3
CH
3
HN
H
3
C
H
3
C
N
N
N
N
O
NH
2
H
NH
2
|
IC50 |
= |
26.0 |
nM |
446.56 |
CC(C)(C#N)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C#N)c1 |
Homo sapiens |
CHEMBL4629876 |
single protein format |
CHEMBL4632457 |
OBDepict
NH
2
O
N
N
H
N
N
S
H
NH
2
CH
3
CH
3
H
3
C
O
O
CH
3
|
IC50 |
= |
27.0 |
nM |
446.58 |
CC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(S(C)(=O)=O)c1 |
Homo sapiens |
CHEMBL4629886 |
assay format |
CHEMBL4644948 |
OBDepict
NH
2
O
N
NH
N
N
H
H
2
N
|
IC50 |
= |
47.0 |
nM |
388.48 |
NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cccc(-c2ccccc2)c1 |
Homo sapiens |
CHEMBL4629886 |
assay format |
CHEMBL288441 |
OBDepict
CH
3
O
O
N
N
H
N
N
Cl
O
H
3
C
Cl
N
CH
3
|
IC50 |
= |
92.0 |
nM |
530.46 |
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl |
Homo sapiens |
CHEMBL1244343 |
single protein format |
CHEMBL4640492 |
OBDepict
N
CH
3
H
3
C
NH
N
N
N
O
NH
2
H
H
2
N
|
IC50 |
= |
96.0 |
nM |
379.47 |
CC(C)(C#N)c1cccc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)c1 |
Homo sapiens |
CHEMBL4629886 |
assay format |
CHEMBL4640445 |
OBDepict
H
2
N
O
N
HN
N
N
S
H
NH
2
O
O
CH
3
|
IC50 |
= |
101.0 |
nM |
390.47 |
CS(=O)(=O)c1cccc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)c1 |
Homo sapiens |
CHEMBL4629886 |
assay format |
CHEMBL4634851 |
OBDepict
NH
2
O
N
HN
N
N
H
NH
2
CH
3
CH
3
H
3
C
CH
3
|
IC50 |
= |
115.0 |
nM |
396.54 |
CC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)C)c1 |
Homo sapiens |
CHEMBL4629886 |
assay format |
CHEMBL1835063 |
OBDepict
NH
2
O
N
NH
N
N
H
H
2
N
F
F
F
|
IC50 |
= |
179.0 |
nM |
380.37 |
NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cccc(C(F)(F)F)c1 |
Homo sapiens |
CHEMBL4629876 |
single protein format |
CHEMBL4632574 |
OBDepict
NH
2
O
N
HN
N
N
H
NH
2
CH
3
CH
3
CH
3
|
IC50 |
= |
277.0 |
nM |
368.49 |
CC(C)(C)c1cccc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)c1 |
Homo sapiens |
CHEMBL4629886 |
assay format |
CHEMBL4648967 |
OBDepict
NH
2
O
N
HN
N
N
H
NH
2
CH
3
CH
3
CH
3
H
3
C
CH
3
H
3
C
|
IC50 |
= |
399.0 |
nM |
424.59 |
CC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C)c1 |
Homo sapiens |
CHEMBL4629876 |
single protein format |
CHEMBL4868141 |
OBDepict
H
2
N
N
O
O
HN
NH
S
O
O
|
IC50 |
= |
400.0 |
nM |
532.67 |
Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804350 |
cell-based format |
CHEMBL4639597 |
OBDepict
NH
2
O
N
NH
N
N
H
H
2
N
F
F
F
F
F
F
|
IC50 |
= |
455.0 |
nM |
448.37 |
NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
Homo sapiens |
CHEMBL4629886 |
assay format |
CHEMBL471901 |
OBDepict
H
2
N
HN
N
N
N
H
O
H
2
N
F
F
F
|
IC50 |
= |
456.0 |
nM |
340.31 |
NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1 |
Homo sapiens |
CHEMBL4629876 |
single protein format |
CHEMBL4644912 |
OBDepict
NH
2
N
N
N
HN
O
H
2
N
F
F
F
|
IC50 |
= |
485.0 |
nM |
380.37 |
NC(=O)c1cnc(N2CCCC(N)C2)nc1Nc1cccc(C(F)(F)F)c1 |
Homo sapiens |
CHEMBL4629886 |
assay format |
CHEMBL4642539 |
OBDepict
NH
2
N
CH
3
N
N
N
H
O
NH
2
F
F
F
|
IC50 |
= |
851.0 |
nM |
354.34 |
CN(CCN)c1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1 |
Homo sapiens |
CHEMBL4629886 |
assay format |