molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4867931 |
|
IC50 |
= |
-39900.0 |
nM |
464.55 |
COc1cc(NS(=O)(=O)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1 |
Homo sapiens |
CHEMBL4804476 |
cell-based format |
CHEMBL4868141 |
OBDepict
H
2
N
N
O
O
HN
NH
S
O
O
|
IC50 |
= |
-24200.0 |
nM |
532.67 |
Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804476 |
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 |
= |
1.52 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL4328570 |
single protein format |
CHEMBL4515390 |
OBDepict
CH
3
NH
2
H
N
H
N
N
OH
N
N
H
3
C
|
IC50 |
= |
6.0 |
nM |
338.42 |
CC[C@@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1 |
Homo sapiens |
CHEMBL4774311 |
cell-based format |
CHEMBL1683440 |
OBDepict
N
N
H
CH
3
H
O
N
O
N
H
O
|
IC50 |
= |
17.0 |
nM |
430.51 |
C[C@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1 |
Homo sapiens |
CHEMBL1686347 |
single protein format |
CHEMBL4787572 |
OBDepict
NH
2
N
N
N
N
N
H
HN
|
IC50 |
= |
17.0 |
nM |
347.43 |
Nc1ncnc2c1c(-c1c[nH]c3ccccc13)nn2CC1CCNCC1 |
Homo sapiens |
CHEMBL4774311 |
cell-based format |
CHEMBL4576165 |
OBDepict
CH
3
O
N
N
N
NH
2
N
N
N
H
3
C
|
IC50 |
= |
43.0 |
nM |
417.52 |
CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2n1 |
Homo sapiens |
CHEMBL4774311 |
cell-based format |
CHEMBL4790321 |
OBDepict
OH
CH
3
CH
3
N
N
N
N
NH
2
N
H
|
IC50 |
= |
76.0 |
nM |
336.4 |
CC(C)(CO)Cn1nc(-c2c[nH]c3ccccc23)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL4774311 |
cell-based format |
CHEMBL4776166 |
OBDepict
H
2
N
N
N
N
N
N
H
|
IC50 |
= |
78.0 |
nM |
358.45 |
Nc1ncnc2c1c(-c1cccc3ccccc13)nn2CC1CCNCC1 |
Homo sapiens |
CHEMBL4774311 |
cell-based format |
CHEMBL4779081 |
OBDepict
NH
2
N
N
N
N
N
H
3
C
CH
3
H
3
C
H
|
IC50 |
= |
108.0 |
nM |
306.37 |
CC(C)(C)n1nc(-c2c[nH]c3ccccc23)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL4774311 |
cell-based format |
CHEMBL1933288 |
OBDepict
H
3
C
N
H
3
C
N
N
H
N
O
N
H
H
3
C
O
NH
|
IC50 |
= |
219.0 |
nM |
458.57 |
C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21 |
Homo sapiens |
CHEMBL1937078 |
single protein format |
CHEMBL4536241 |
OBDepict
H
2
N
N
N
N
N
OH
CH
3
H
3
C
N
O
|
IC50 |
= |
280.0 |
nM |
390.45 |
CC(C)(O)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL4431820 |
single protein format |
CHEMBL4778331 |
OBDepict
NH
2
N
N
N
N
N
N
H
3
C
CH
3
H
3
C
H
|
IC50 |
= |
456.0 |
nM |
307.36 |
CC(C)(C)n1nc(-c2c[nH]c3cccnc23)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL4774311 |
cell-based format |
CHEMBL573578 |
OBDepict
H
2
N
N
N
N
N
CH
3
H
3
C
CH
3
|
IC50 |
= |
616.0 |
nM |
331.42 |
CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL4774311 |
cell-based format |
CHEMBL4632881 |
OBDepict
N
N
N
N
N
N
N
|
IC50 |
< |
1000.0 |
nM |
395.47 |
c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)cc2-c2ccncc2)cc1 |
Homo sapiens |
CHEMBL4602949 |
single protein format |