molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL3617050 |
|
IC50 |
= |
0.062 |
nM |
552.48 |
N=C1N[C@@]23[C@H]([C@H]4NC(=N)N2C[C@](OS(=O)(=O)O)(C[C@H]2[C@@H](CO)CON2C4=O)C3(O)O)N1COC(=O)NO |
Homo sapiens |
CHEMBL3618798 |
cell-based format |
CHEMBL38401 |
OBDepict
F
F
O
N
N
O
H
2
N
|
Ki |
= |
25.0 |
nM |
315.28 |
NC(=O)n1ccc(-c2ccc(Oc3ccc(F)cc3F)cc2)n1 |
Homo sapiens |
CHEMBL805351 |
cell-based format |
CHEMBL507974 |
OBDepict
HO
OH
H
O
H
O
H
OH
H
OH
N
H
H
OH
N
H
OH
H
2
N
|
IC50 |
= |
25.0 |
nM |
319.27 |
NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO |
Homo sapiens |
CHEMBL3880175 |
single protein format |
CHEMBL501134 |
OBDepict
HN
N
H
HN
H
N
H
NH
OH
HO
O
NH
O
H
2
N
|
IC50 |
= |
30.0 |
nM |
299.29 |
N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3CCC(O)(O)[C@]23N1 |
Homo sapiens |
CHEMBL3887478 |
single protein format |
CHEMBL37316 |
OBDepict
_
O
+
N
O
O
N
N
O
H
2
N
|
Ki |
= |
31.0 |
nM |
324.3 |
NC(=O)n1ccc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)n1 |
Homo sapiens |
CHEMBL805351 |
cell-based format |
CHEMBL289425 |
OBDepict
F
O
N
N
O
NH
2
|
Ki |
= |
31.0 |
nM |
297.29 |
NC(=O)n1ccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 |
Homo sapiens |
CHEMBL805351 |
cell-based format |
CHEMBL37263 |
OBDepict
NH
2
N
O
N
O
|
Ki |
= |
35.0 |
nM |
279.3 |
NC(=O)n1ccc(-c2ccc(Oc3ccccc3)cc2)n1 |
Homo sapiens |
CHEMBL805351 |
cell-based format |
CHEMBL3983577 |
OBDepict
NH
NH
N
H
H
N
H
N
H
OH
OH
O
HN
N
O
|
IC50 |
= |
100.0 |
nM |
353.38 |
N=C1N[C@H]2[C@H](COC(=O)N3CCCC3)NC(=N)N3CCC(O)(O)[C@]23N1 |
Homo sapiens |
CHEMBL3887478 |
single protein format |
CHEMBL38488 |
OBDepict
CH
3
HN
N
O
N
O
F
|
Ki |
= |
150.0 |
nM |
311.32 |
CNC(=O)n1ccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 |
Homo sapiens |
CHEMBL805351 |
cell-based format |
CHEMBL3977689 |
OBDepict
CH
3
N
H
CH
3
O
O
H
NH
H
N
H
NH
N
HN
HN
OH
HO
|
IC50 |
= |
175.0 |
nM |
341.37 |
CC(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23NC(=N)N[C@@H]13 |
Homo sapiens |
CHEMBL3887478 |
single protein format |
CHEMBL287833 |
OBDepict
NH
2
HN
O
N
O
F
|
Ki |
= |
180.0 |
nM |
273.27 |
NC(=O)N/N=C/c1ccc(Oc2ccc(F)cc2)cc1 |
Homo sapiens |
CHEMBL805351 |
cell-based format |
CHEMBL38031 |
OBDepict
F
O
N
N
H
|
Ki |
= |
200.0 |
nM |
254.26 |
Fc1ccc(Oc2ccc(-c3cc[nH]n3)cc2)cc1 |
Homo sapiens |
CHEMBL805351 |
cell-based format |
CHEMBL41864 |
OBDepict
H
N
N
O
|
Ki |
= |
240.0 |
nM |
236.27 |
c1ccc(Oc2ccc(-c3cc[nH]n3)cc2)cc1 |
Homo sapiens |
CHEMBL805351 |
cell-based format |
CHEMBL289421 |
OBDepict
F
O
N
N
N
O
CH
3
H
3
C
|
Ki |
= |
340.0 |
nM |
325.34 |
CN(C)C(=O)n1ccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 |
Homo sapiens |
CHEMBL805351 |
cell-based format |
CHEMBL1813048 |
OBDepict
CH
3
NH
O
CH
3
HN
N
N
N
N
O
O
F
F
F
|
IC50 |
= |
400.0 |
nM |
516.52 |
CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C |
Homo sapiens |
CHEMBL1816276 |
cell-based format |
CHEMBL38970 |
OBDepict
F
O
N
N
CH
3
|
Ki |
= |
690.0 |
nM |
268.29 |
Cn1ccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 |
Homo sapiens |
CHEMBL805351 |
cell-based format |
CHEMBL3896454 |
OBDepict
NH
NH
N
H
H
N
H
N
H
OH
OH
O
HN
N
H
O
|
IC50 |
= |
700.0 |
nM |
381.44 |
N=C1N[C@H]2[C@H](COC(=O)NC3CCCCC3)NC(=N)N3CCC(O)(O)[C@]23N1 |
Homo sapiens |
CHEMBL3887478 |
single protein format |