molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4860578 |
|
IC50 |
= |
16.0 |
nM |
415.56 |
CCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1 |
Homo sapiens |
CHEMBL4829967 |
cell-based format |
CHEMBL4873042 |
OBDepict
H
3
C
N
CH
3
N
N
N
S
N
O
O
CH
3
H
|
IC50 |
= |
26.9 |
nM |
397.5 |
CN(C)CCCn1ccc2cc(-c3nc(S(C)(=O)=O)nc4[nH]ccc34)ccc21 |
Homo sapiens |
CHEMBL4829967 |
cell-based format |
CHEMBL4870170 |
OBDepict
CH
3
N
H
N
N
S
O
O
CH
3
N
N
H
3
C
CH
3
|
IC50 |
= |
28.8 |
nM |
401.54 |
CCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1 |
Homo sapiens |
CHEMBL4829967 |
cell-based format |
CHEMBL4873093 |
OBDepict
CH
3
N
N
S
O
O
F
N
H
HN
CH
3
N
O
N
N
|
IC50 |
= |
30.0 |
nM |
539.64 |
CC1=C(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)NC2C=CC(c3cnn(C4CC4)c3)=CN2C1=O |
Homo sapiens |
CHEMBL4823109 |
single protein format |
CHEMBL4867072 |
OBDepict
CH
3
N
H
N
N
S
O
O
CH
3
N
N
H
3
C
CH
3
|
IC50 |
= |
32.7 |
nM |
387.51 |
CNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1 |
Homo sapiens |
CHEMBL4829967 |
cell-based format |
CHEMBL4861491 |
OBDepict
NH
2
N
H
N
Br
N
O
H
3
C
|
IC50 |
= |
36.0 |
nM |
323.19 |
Cn1ncc(Nc2ccc(CCN)cc2)c(Br)c1=O |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4868713 |
OBDepict
CH
3
NH
N
N
S
O
O
H
3
C
N
N
CH
3
H
3
C
|
IC50 |
= |
36.9 |
nM |
373.48 |
CNc1cc(-c2ccc3c(ccn3CCN(C)C)c2)nc(S(C)(=O)=O)n1 |
Homo sapiens |
CHEMBL4829967 |
cell-based format |
CHEMBL4848701 |
OBDepict
CH
3
N
CH
3
N
H
N
Cl
N
O
H
3
C
|
IC50 |
= |
56.0 |
nM |
320.82 |
CN(C)CCCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1 |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4866637 |
OBDepict
CH
3
N
H
N
N
S
O
O
CH
3
N
H
3
C
N
H
3
C
CH
3
|
IC50 |
= |
58.6 |
nM |
429.59 |
CCCNc1cc(-c2ccc3c(c2)c(C)cn3CCCN(C)C)nc(S(C)(=O)=O)n1 |
Homo sapiens |
CHEMBL4829967 |
cell-based format |
CHEMBL4851594 |
OBDepict
CH
3
NH
N
N
+
S
CH
3
_
O
N
N
CH
3
H
3
C
|
IC50 |
= |
59.3 |
nM |
371.51 |
CNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc([S+](C)[O-])n1 |
Homo sapiens |
CHEMBL4829967 |
cell-based format |
CHEMBL4862619 |
OBDepict
CH
3
N
H
N
N
S
O
O
CH
3
O
CH
3
N
N
H
3
C
CH
3
|
IC50 |
= |
63.8 |
nM |
445.59 |
CCCNc1cc(-c2cc(OC)c3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1 |
Homo sapiens |
CHEMBL4829967 |
cell-based format |
CHEMBL4872300 |
OBDepict
NH
2
N
H
N
Cl
N
O
H
3
C
|
IC50 |
= |
67.0 |
nM |
278.74 |
Cn1ncc(Nc2ccc(CCN)cc2)c(Cl)c1=O |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4852588 |
OBDepict
CH
3
NH
N
N
S
O
O
H
3
C
N
N
CH
3
H
3
C
|
IC50 |
= |
113.8 |
nM |
429.59 |
CCCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1 |
Homo sapiens |
CHEMBL4829967 |
cell-based format |
CHEMBL4853486 |
OBDepict
CH
3
NH
N
N
+
S
CH
3
_
O
N
N
CH
3
H
3
C
|
IC50 |
= |
145.4 |
nM |
399.56 |
CCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc([S+](C)[O-])n1 |
Homo sapiens |
CHEMBL4829967 |
cell-based format |
CHEMBL4861221 |
OBDepict
H
3
C
N
CH
3
N
H
3
C
N
N
S
N
O
O
CH
3
H
|
IC50 |
= |
157.3 |
nM |
411.53 |
Cc1cn(CCCN(C)C)c2ccc(-c3nc(S(C)(=O)=O)nc4[nH]ccc34)cc12 |
Homo sapiens |
CHEMBL4829967 |
cell-based format |
CHEMBL4848138 |
OBDepict
CH
3
N
H
3
C
N
H
N
Cl
N
O
H
3
C
|
IC50 |
= |
170.0 |
nM |
306.8 |
CN(C)CCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1 |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4101756 |
OBDepict
NH
2
N
H
N
Cl
N
O
CH
3
|
IC50 |
= |
220.0 |
nM |
264.72 |
Cn1ncc(Nc2ccccc2CN)c(Cl)c1=O |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4850516 |
OBDepict
CH
3
N
N
O
Cl
N
H
HN
|
IC50 |
= |
250.0 |
nM |
290.75 |
Cn1ncc(Nc2ccc3c(c2)CCNC3)c(Cl)c1=O |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4863921 |
OBDepict
CH
3
N
H
CH
3
N
N
S
O
O
CH
3
N
N
H
3
C
CH
3
|
IC50 |
= |
287.6 |
nM |
429.59 |
CCC(C)Nc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1 |
Homo sapiens |
CHEMBL4829967 |
cell-based format |
CHEMBL4866748 |
OBDepict
NH
2
N
H
N
Cl
N
O
H
3
C
|
IC50 |
= |
290.0 |
nM |
264.72 |
Cn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4870218 |
OBDepict
CH
3
N
CH
3
N
H
N
Cl
N
O
H
3
C
|
IC50 |
= |
310.0 |
nM |
292.77 |
CN(C)Cc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1 |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4461619 |
OBDepict
CH
3
N
CH
3
O
N
N
H
N
S
O
O
H
3
C
N
N
|
IC50 |
= |
350.0 |
nM |
458.59 |
CN(C)CCCOc1ccc(-c2cc(NCCCn3cccn3)nc(S(C)(=O)=O)n2)cc1 |
Homo sapiens |
CHEMBL4823109 |
single protein format |
CHEMBL4848082 |
OBDepict
CH
3
N
N
O
Cl
N
H
HN
|
IC50 |
= |
370.0 |
nM |
290.75 |
Cn1ncc(Nc2ccc3c(c2)CNCC3)c(Cl)c1=O |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4863631 |
OBDepict
N
N
N
O
Cl
N
H
H
2
N
|
IC50 |
= |
380.0 |
nM |
289.73 |
N#CCn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4877696 |
OBDepict
NH
2
N
H
N
Cl
N
O
CH
3
|
IC50 |
= |
550.0 |
nM |
278.74 |
CCn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4861375 |
OBDepict
CH
3
N
H
N
N
S
O
O
H
3
C
N
H
|
IC50 |
= |
698.3 |
nM |
302.36 |
CNc1cc(-c2ccc3[nH]ccc3c2)nc(S(C)(=O)=O)n1 |
Homo sapiens |
CHEMBL4829967 |
cell-based format |
CHEMBL4850913 |
OBDepict
F
N
H
N
Cl
N
O
CH
3
|
IC50 |
= |
700.0 |
nM |
253.66 |
Cn1ncc(Nc2ccc(F)cc2)c(Cl)c1=O |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4863529 |
OBDepict
NH
2
N
H
N
Cl
N
O
H
3
C
CH
3
|
IC50 |
= |
790.0 |
nM |
292.77 |
CC(C)n1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4855881 |
OBDepict
NH
2
N
H
N
Cl
N
O
CH
3
|
IC50 |
= |
800.0 |
nM |
264.72 |
Cn1ncc(Nc2cccc(CN)c2)c(Cl)c1=O |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4065579 |
OBDepict
CH
3
N
N
O
Cl
N
H
|
IC50 |
= |
950.0 |
nM |
235.67 |
Cn1ncc(Nc2ccccc2)c(Cl)c1=O |
Homo sapiens |
CHEMBL4828223 |
cell-based format |
CHEMBL4877118 |
OBDepict
CH
3
NH
O
N
H
N
Cl
N
O
H
3
C
|
IC50 |
= |
970.0 |
nM |
306.75 |
CC(=O)NCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1 |
Homo sapiens |
CHEMBL4828223 |
cell-based format |