molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL3883534 |
|
IC50 |
= |
1.0 |
nM |
372.79 |
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC |
Homo sapiens |
CHEMBL4178362 |
cell-based format |
CHEMBL4228518 |
OBDepict
CH
3
N
CH
3
O
N
H
N
N
N
N
S
O
F
|
IC50 |
= |
1.2 |
nM |
508.62 |
CN(C)CCOc1ccc(Nc2ncc3nc(Sc4ccc(F)cc4)n(C4CCOCC4)c3n2)cc1 |
Homo sapiens |
CHEMBL4222845 |
single protein format |
CHEMBL4225777 |
OBDepict
CH
3
N
CH
3
O
N
H
N
N
N
N
S
O
|
IC50 |
= |
1.7 |
nM |
490.63 |
CN(C)CCOc1ccc(Nc2ncc3nc(Sc4ccccc4)n(C4CCOCC4)c3n2)cc1 |
Homo sapiens |
CHEMBL4222845 |
single protein format |
CHEMBL4226676 |
OBDepict
CH
3
N
CH
3
N
N
H
N
N
N
N
S
O
|
IC50 |
= |
1.9 |
nM |
529.71 |
CN(C)C1CCN(c2ccc(Nc3ncc4nc(Sc5ccccc5)n(C5CCOCC5)c4n3)cc2)CC1 |
Homo sapiens |
CHEMBL4222845 |
single protein format |
CHEMBL3608429 |
OBDepict
H
2
C
HN
O
H
N
H
F
N
N
N
H
N
N
H
3
C
CH
3
N
N
CH
3
|
IC50 |
= |
2.0 |
nM |
413.46 |
C=CC(=O)N[C@@H]1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C[C@H]1F |
Homo sapiens |
CHEMBL4178362 |
cell-based format |
CHEMBL4226151 |
OBDepict
CH
3
N
N
N
H
N
N
N
N
S
O
|
IC50 |
= |
2.0 |
nM |
501.66 |
CN1CCN(c2ccc(Nc3ncc4nc(Sc5ccccc5)n(C5CCOCC5)c4n3)cc2)CC1 |
Homo sapiens |
CHEMBL4222845 |
single protein format |
CHEMBL4216679 |
OBDepict
H
2
C
HN
O
H
N
H
F
N
N
NH
N
N
H
3
C
CH
3
N
O
N
CH
3
H
3
C
|
IC50 |
= |
2.0 |
nM |
443.49 |
C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F |
Homo sapiens |
CHEMBL4178362 |
cell-based format |
CHEMBL3353410 |
OBDepict
CH
2
NH
O
N
N
H
CH
3
O
N
N
CH
3
N
CH
3
CH
3
N
H
3
C
|
IC50 |
= |
2.1 |
nM |
499.62 |
C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C |
Homo sapiens |
CHEMBL4222845 |
single protein format |
CHEMBL4225565 |
OBDepict
CH
3
N
N
N
H
N
N
N
N
S
H
H
HO
|
IC50 |
= |
2.4 |
nM |
515.69 |
CN1CCN(c2ccc(Nc3ncc4nc(Sc5ccccc5)n([C@H]5CC[C@H](O)CC5)c4n3)cc2)CC1 |
Homo sapiens |
CHEMBL4222845 |
single protein format |
CHEMBL4227084 |
OBDepict
CH
3
N
CH
3
O
N
H
N
N
N
N
+
S
_
O
O
|
IC50 |
= |
2.6 |
nM |
506.63 |
CN(C)CCOc1ccc(Nc2ncc3nc([S+]([O-])c4ccccc4)n(C4CCOCC4)c3n2)cc1 |
Homo sapiens |
CHEMBL4222845 |
single protein format |
CHEMBL2408045 |
OBDepict
H
3
C
NH
O
N
O
O
CH
3
N
NH
N
F
Cl
|
IC50 |
= |
4.0 |
nM |
473.94 |
CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1 |
Homo sapiens |
CHEMBL2412603 |
cell-based format |
CHEMBL3989970 |
OBDepict
CH
2
NH
O
H
N
H
F
N
N
HN
N
N
CH
3
N
O
N
H
3
C
CH
3
|
IC50 |
= |
4.0 |
nM |
415.43 |
C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)C[C@H]1F |
Homo sapiens |
CHEMBL4178362 |
cell-based format |
CHEMBL4225951 |
OBDepict
CH
3
N
N
N
H
N
N
N
N
+
S
_
O
|
IC50 |
= |
4.2 |
nM |
501.66 |
CN1CCN(c2ccc(Nc3ncc4nc([S+]([O-])c5ccccc5)n(C5CCCC5)c4n3)cc2)CC1 |
Homo sapiens |
CHEMBL4222845 |
single protein format |
CHEMBL4225306 |
OBDepict
CH
3
N
N
N
H
N
N
N
N
S
|
IC50 |
= |
4.2 |
nM |
485.66 |
CN1CCN(c2ccc(Nc3ncc4nc(Sc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1 |
Homo sapiens |
CHEMBL4222845 |
single protein format |
CHEMBL4226937 |
OBDepict
CH
3
N
CH
3
O
N
H
N
N
N
N
S
O
F
|
IC50 |
= |
5.8 |
nM |
508.62 |
CN(C)CCOc1ccc(Nc2ncc3nc(Sc4cccc(F)c4)n(C4CCOCC4)c3n2)cc1 |
Homo sapiens |
CHEMBL4222845 |
single protein format |
CHEMBL3608432 |
OBDepict
H
2
C
HN
O
H
N
H
F
N
N
NH
N
N
H
3
C
CH
3
N
H
3
C
N
CH
3
|
IC50 |
= |
9.0 |
nM |
427.49 |
C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3C)c3ncn(C(C)C)c3n2)C[C@H]1F |
Homo sapiens |
CHEMBL4178362 |
cell-based format |
CHEMBL553 |
OBDepict
CH
3
O
O
O
N
N
H
N
O
CH
3
CH
|
IC50 |
= |
10.0 |
nM |
393.44 |
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 |
Homo sapiens |
CHEMBL4178362 |
cell-based format |
CHEMBL4288300 |
OBDepict
CH
3
O
N
H
N
N
NH
O
O
H
3
C
H
3
C
|
IC50 |
= |
18.0 |
nM |
352.39 |
COc1cccc(Nc2cc(Nc3cc(OC)ccc3OC)ncn2)c1 |
Homo sapiens |
CHEMBL4267259 |
assay format |
CHEMBL3786098 |
OBDepict
H
3
C
O
H
N
H
O
O
CH
2
N
NH
N
Cl
N
H
N
N
H
3
C
|
IC50 |
= |
21.0 |
nM |
431.88 |
C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1 |
Homo sapiens |
CHEMBL4178362 |
cell-based format |
CHEMBL4282460 |
OBDepict
O
NH
N
N
N
H
O
OH
Cl
|
IC50 |
= |
21.0 |
nM |
334.76 |
O=C(O)CCCC(=O)Nc1cc(Nc2cccc(Cl)c2)ncn1 |
Homo sapiens |
CHEMBL4267259 |
assay format |
CHEMBL4283970 |
OBDepict
O
NH
N
N
N
O
OH
O
|
IC50 |
= |
27.0 |
nM |
294.31 |
O=C(O)CCCC(=O)Nc1cc(N2CCOCC2)ncn1 |
Homo sapiens |
CHEMBL4267259 |
assay format |
CHEMBL4294156 |
OBDepict
CH
3
O
N
H
N
N
NH
O
O
OH
|
IC50 |
= |
31.0 |
nM |
330.34 |
COc1cccc(Nc2cc(NC(=O)CCCC(=O)O)ncn2)c1 |
Homo sapiens |
CHEMBL4267259 |
assay format |
CHEMBL4206501 |
OBDepict
CH
2
NH
O
N
N
H
CH
3
O
N
CH
3
N
CH
3
CH
3
N
N
H
3
C
|
IC50 |
= |
36.0 |
nM |
499.62 |
C=CC(=O)Nc1cc(Nc2ccnc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C |
Homo sapiens |
CHEMBL4178362 |
cell-based format |
CHEMBL3545308 |
OBDepict
CH
2
NH
O
NH
N
N
N
H
F
F
F
O
CH
3
N
N
O
H
3
C
|
IC50 |
= |
46.0 |
nM |
555.56 |
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1 |
Homo sapiens |
CHEMBL4178362 |
cell-based format |
CHEMBL4283823 |
OBDepict
CH
3
O
N
H
N
N
NH
O
|
IC50 |
= |
60.0 |
nM |
320.35 |
COc1ccc(Nc2cc(NC(=O)c3ccccc3)ncn2)cc1 |
Homo sapiens |
CHEMBL4267259 |
assay format |
CHEMBL4290750 |
OBDepict
CH
3
O
O
N
H
N
N
NH
O
O
OH
|
IC50 |
= |
69.0 |
nM |
372.38 |
CCOC(=O)c1ccc(Nc2cc(NC(=O)CCCC(=O)O)ncn2)cc1 |
Homo sapiens |
CHEMBL4267259 |
assay format |
CHEMBL1379917 |
OBDepict
F
NH
O
N
N
N
O
|
IC50 |
= |
96.0 |
nM |
302.31 |
O=C(Nc1cc(N2CCOCC2)ncn1)c1ccc(F)cc1 |
Homo sapiens |
CHEMBL4267259 |
assay format |
CHEMBL4293690 |
OBDepict
CH
3
O
HN
O
N
CH
3
N
N
H
N
N
CH
3
|
IC50 |
= |
167.0 |
nM |
420.52 |
COc1ccc(OC)c(Nc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1 |
Homo sapiens |
CHEMBL4267259 |
assay format |
CHEMBL4283097 |
OBDepict
H
3
C
O
N
H
O
H
3
C
N
N
N
H
S
|
IC50 |
= |
167.0 |
nM |
356.45 |
COc1ccc(OC)c(Nc2cc(NCCc3cccs3)ncn2)c1 |
Homo sapiens |
CHEMBL4267259 |
assay format |
CHEMBL4278997 |
OBDepict
O
NH
N
N
N
H
O
OH
|
IC50 |
= |
183.0 |
nM |
300.32 |
O=C(O)CCCC(=O)Nc1cc(Nc2ccccc2)ncn1 |
Homo sapiens |
CHEMBL4267259 |
assay format |
CHEMBL4280395 |
OBDepict
CH
3
O
NH
O
H
3
C
N
N
N
H
F
|
IC50 |
= |
230.0 |
nM |
340.36 |
COc1ccc(OC)c(Nc2cc(Nc3ccc(F)cc3)ncn2)c1 |
Homo sapiens |
CHEMBL4267259 |
assay format |
CHEMBL4288262 |
OBDepict
Cl
NH
N
N
N
H
N
Cl
|
IC50 |
= |
236.0 |
nM |
332.19 |
Clc1ccc(Nc2cc(Nc3cccc(Cl)n3)ncn2)cc1 |
Homo sapiens |
CHEMBL4267259 |
assay format |
CHEMBL4276965 |
OBDepict
CH
3
O
N
H
O
N
CH
3
N
N
H
S
O
O
NH
2
|
IC50 |
= |
619.0 |
nM |
401.45 |
COc1ccc(OC)c(Nc2cc(Nc3ccc(S(N)(=O)=O)cc3)ncn2)c1 |
Homo sapiens |
CHEMBL4267259 |
assay format |
CHEMBL4287629 |
OBDepict
OH
O
NH
O
N
N
N
H
Cl
|
IC50 |
= |
825.0 |
nM |
320.74 |
O=C(O)CCC(=O)Nc1cc(Nc2ccc(Cl)cc2)ncn1 |
Homo sapiens |
CHEMBL4267259 |
assay format |