molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL388978 |
|
IC50 |
= |
0.41 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL973450 |
single protein format |
CHEMBL2010872 |
OBDepict
CH
3
H
3
C
N
N
H
N
H
N
N
O
N
N
CH
3
|
IC50 |
= |
21.0 |
nM |
477.57 |
CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 |
Homo sapiens |
CHEMBL2016115 |
single protein format |
CHEMBL3393348 |
OBDepict
N
N
H
N
N
N
O
|
IC50 |
= |
22.0 |
nM |
305.34 |
N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 |
Homo sapiens |
CHEMBL3395732 |
single protein format |
CHEMBL4860789 |
OBDepict
NH
2
N
S
O
NH
N
H
O
O
|
IC50 |
= |
40.0 |
nM |
434.52 |
Nc1ncc(-c2cccc(S(=O)(=O)NC3CC3)c2)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804308 |
single protein format |
CHEMBL4874241 |
OBDepict
NH
2
N
F
+
N
O
NH
O
_
O
|
IC50 |
= |
40.0 |
nM |
378.36 |
Nc1ncc(-c2cc([N+](=O)[O-])ccc2F)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804308 |
single protein format |
CHEMBL4859660 |
OBDepict
NH
2
N
F
+
N
O
NH
O
_
O
|
IC50 |
< |
40.0 |
nM |
378.36 |
Nc1ncc(-c2cccc([N+](=O)[O-])c2F)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804308 |
single protein format |
CHEMBL4855188 |
OBDepict
F
S
N
O
O
CH
3
N
H
2
N
N
H
O
|
IC50 |
< |
40.0 |
nM |
452.51 |
CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CNC4=O)c2)c(F)c1 |
Homo sapiens |
CHEMBL4804308 |
single protein format |
CHEMBL4865313 |
OBDepict
H
3
C
O
S
N
O
O
CH
3
N
H
2
N
O
N
H
|
IC50 |
< |
40.0 |
nM |
478.57 |
COc1cc(S(=O)(=O)N(C)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1 |
Homo sapiens |
CHEMBL4804308 |
single protein format |
CHEMBL4860979 |
OBDepict
F
S
N
O
O
CH
3
N
H
2
N
O
N
H
|
IC50 |
< |
40.0 |
nM |
466.54 |
CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1 |
Homo sapiens |
CHEMBL4804308 |
single protein format |
CHEMBL4868315 |
OBDepict
NH
2
N
S
Cl
N
O
NH
|
IC50 |
= |
40.0 |
nM |
356.84 |
Nc1ncc(-c2scnc2Cl)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804308 |
single protein format |
CHEMBL4879343 |
OBDepict
N
N
H
2
N
O
HN
|
IC50 |
= |
40.0 |
nM |
340.39 |
N#Cc1cccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c1 |
Homo sapiens |
CHEMBL4804308 |
single protein format |
CHEMBL4849739 |
OBDepict
O
N
H
O
F
N
NH
2
O
NH
|
IC50 |
= |
40.0 |
nM |
404.4 |
Nc1ncc(-c2cc3c(cc2F)OCC(=O)N3)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804308 |
single protein format |
CHEMBL4869774 |
OBDepict
NH
2
N
F
+
N
O
NH
O
_
O
Cl
|
IC50 |
= |
40.0 |
nM |
412.81 |
Nc1ncc(-c2cc([N+](=O)[O-])c(Cl)cc2F)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804308 |
single protein format |
CHEMBL4855542 |
OBDepict
NH
2
N
S
N
O
NH
|
IC50 |
= |
40.0 |
nM |
372.45 |
Nc1ncc(-c2cccc3ncsc23)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804308 |
single protein format |
CHEMBL4281823 |
OBDepict
CH
3
N
N
N
NH
2
N
O
O
F
F
F
|
IC50 |
= |
50.0 |
nM |
481.48 |
CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL4261441 |
single protein format |
CHEMBL605003 |
OBDepict
O
HN
N
H
S
N
O
O
H
3
C
CH
3
|
IC50 |
= |
110.0 |
nM |
371.46 |
CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2 |
Homo sapiens |
CHEMBL1061941 |
single protein format |
CHEMBL3393444 |
OBDepict
N
N
H
N
N
N
O
H
H
3
C
|
IC50 |
= |
179.0 |
nM |
319.37 |
C[C@H]1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1 |
Homo sapiens |
CHEMBL3395732 |
single protein format |
CHEMBL3393446 |
OBDepict
N
O
N
N
N
N
H
N
|
IC50 |
= |
196.0 |
nM |
344.38 |
N#CCC1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1 |
Homo sapiens |
CHEMBL3395732 |
single protein format |
CHEMBL3393445 |
OBDepict
N
O
N
N
N
N
H
N
|
IC50 |
= |
288.0 |
nM |
330.35 |
N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOC(C#N)C4)c23)c1 |
Homo sapiens |
CHEMBL3395732 |
single protein format |
CHEMBL2312654 |
OBDepict
CH
3
N
H
3
C
NH
N
N
N
H
O
N
CH
3
Cl
Cl
|
IC50 |
= |
470.0 |
nM |
461.4 |
Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1 |
Homo sapiens |
CHEMBL2319694 |
single protein format |
CHEMBL590109 |
OBDepict
H
2
N
N
N
N
NH
2
N
N
S
H
|
IC50 |
= |
570.0 |
nM |
425.52 |
NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21 |
Homo sapiens |
CHEMBL1072673 |
single protein format |
CHEMBL3393453 |
OBDepict
N
N
H
N
N
N
O
|
IC50 |
= |
626.0 |
nM |
331.38 |
N#Cc1cccc(-c2c[nH]c3ncnc(N4CC5CCOC5C4)c23)c1 |
Homo sapiens |
CHEMBL3395732 |
single protein format |
CHEMBL1090360 |
OBDepict
O
N
H
N
N
S
N
N
HN
N
O
|
IC50 |
= |
650.0 |
nM |
587.71 |
O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1 |
Homo sapiens |
CHEMBL1109700 |
single protein format |
CHEMBL3393449 |
OBDepict
N
N
H
N
N
N
O
H
N
N
O
H
3
C
|
IC50 |
= |
795.0 |
nM |
387.4 |
Cc1nc([C@@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)no1 |
Homo sapiens |
CHEMBL3395732 |
single protein format |