molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4546504 |
|
IC50 |
= |
0.104 |
nM |
555.99 |
C[C@@H](Oc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CC[C@@](C)(O)CC2)c2c(Cl)c[nH]c2n1)C(F)(F)F |
Homo sapiens |
CHEMBL4349105 |
assay format |
CHEMBL3894571 |
OBDepict
CH
3
O
F
N
H
N
N
S
N
O
NH
CH
3
|
IC50 |
= |
21.1 |
nM |
383.41 |
COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1 |
Homo sapiens |
CHEMBL4719514 |
single protein format |
CHEMBL3589674 |
OBDepict
CH
3
O
N
N
H
O
HO
Cl
|
IC50 |
= |
30.0 |
nM |
402.84 |
COc1cccc(-c2ccc3nc(C(=O)O)c4c5cccc(Cl)c5[nH]c4c3c2)c1 |
Homo sapiens |
CHEMBL3591330 |
assay format |
CHEMBL388978 |
OBDepict
CH
3
HN
H
H
O
H
O
N
H
3
C
H
3
C
N
O
N
H
|
IC50 |
= |
34.8 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL4328393 |
single protein format |
CHEMBL3103192 |
OBDepict
H
2
N
N
H
3
C
HN
N
H
O
CH
3
N
HN
N
N
N
|
IC50 |
= |
40.0 |
nM |
419.49 |
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN |
Homo sapiens |
CHEMBL3810707 |
single protein format |
CHEMBL4228654 |
OBDepict
CH
3
HN
H
3
C
N
N
N
N
O
HO
|
IC50 |
= |
54.0 |
nM |
373.42 |
CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1 |
Homo sapiens |
CHEMBL4222682 |
single protein format |
CHEMBL2409175 |
OBDepict
N
N
N
N
N
H
NH
N
H
CH
3
O
CH
3
|
IC50 |
= |
70.0 |
nM |
361.41 |
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C |
Homo sapiens |
CHEMBL2410929 |
single protein format |
CHEMBL4105084 |
OBDepict
H
3
C
N
H
H
HO
N
N
N
Cl
|
IC50 |
= |
81.0 |
nM |
316.79 |
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL2386747 |
OBDepict
CH
3
O
HN
N
S
N
N
H
N
Cl
Cl
|
IC50 |
= |
93.2 |
nM |
404.28 |
COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 |
Homo sapiens |
CHEMBL4719514 |
single protein format |
CHEMBL4062218 |
OBDepict
CH
3
N
H
O
O
N
H
CH
3
N
N
O
N
H
O
N
H
3
C
|
IC50 |
= |
99.0 |
nM |
512.57 |
CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1 |
Homo sapiens |
CHEMBL4031757 |
assay format |
CHEMBL4071322 |
OBDepict
H
3
C
O
O
N
N
N
N
H
H
HO
CH
3
|
IC50 |
= |
110.0 |
nM |
354.41 |
CCOC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL4061526 |
OBDepict
CH
3
N
H
H
OH
N
N
N
NH
O
H
3
C
|
IC50 |
= |
110.0 |
nM |
339.4 |
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL4062820 |
OBDepict
H
3
C
NH
H
OH
N
N
N
N
H
|
IC50 |
= |
120.0 |
nM |
321.38 |
CC[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4[nH]3)n2n1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL4072506 |
OBDepict
HO
N
N
N
N
O
CH
3
|
IC50 |
= |
140.0 |
nM |
268.28 |
COc1ccc2ncc(-c3cccc(/C=N/O)c3)n2n1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL3092863 |
OBDepict
NH
2
O
O
O
O
N
H
NH
N
O
O
O
|
IC50 |
= |
180.0 |
nM |
498.54 |
NCCOCCOCCOCCOc1ccc(NC2=N/C(=Cc3ccc4c(c3)OCO4)C(=O)N2)cc1 |
Homo sapiens |
CHEMBL3097747 |
assay format |
CHEMBL3092862 |
OBDepict
NH
2
O
O
O
N
H
N
NH
O
O
O
|
IC50 |
= |
200.0 |
nM |
454.48 |
NCCOCCOCCOc1ccc(NC2=N/C(=Cc3ccc4c(c3)OCO4)C(=O)N2)cc1 |
Homo sapiens |
CHEMBL3097747 |
assay format |
CHEMBL4074132 |
OBDepict
HO
N
H
H
H
3
C
H
3
C
N
N
N
N
|
IC50 |
= |
320.0 |
nM |
297.36 |
CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL4084364 |
OBDepict
H
3
C
N
H
H
HO
N
N
N
N
N
NH
2
|
IC50 |
= |
320.0 |
nM |
299.34 |
CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(N)n3)n2n1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL1802358 |
OBDepict
O
N
H
N
N
H
O
O
|
IC50 |
= |
320.0 |
nM |
307.31 |
O=C1NC(Nc2ccccc2)=N/C1=Cc1ccc2c(c1)OCO2 |
Homo sapiens |
CHEMBL2187131 |
assay format |
CHEMBL4284209 |
OBDepict
CH
3
H
3
C
N
N
N
N
N
H
N
H
H
H
NH
2
N
|
IC50 |
= |
380.0 |
nM |
456.6 |
CC(C)c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |
Homo sapiens |
CHEMBL4275866 |
assay format |
CHEMBL4071013 |
OBDepict
OH
N
N
N
N
N
Cl
|
IC50 |
= |
430.0 |
nM |
357.85 |
OCCN1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL4093104 |
OBDepict
CH
3
N
H
H
OH
N
N
N
O
|
IC50 |
= |
460.0 |
nM |
310.36 |
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C=O)c3)n2n1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL4077159 |
OBDepict
OH
N
N
N
N
Cl
|
IC50 |
= |
510.0 |
nM |
272.7 |
O/N=C/c1cccc(-c2cnc3ccc(Cl)nn23)c1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL4102871 |
OBDepict
CH
3
N
H
O
HN
N
N
N
HN
O
CH
3
|
IC50 |
= |
520.0 |
nM |
400.44 |
CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL4082981 |
OBDepict
CH
3
HN
H
HO
N
N
N
N
H
Br
|
IC50 |
= |
610.0 |
nM |
400.28 |
CC[C@@H](CO)Nc1ccc2ncc(-c3cc4cc(Br)ccc4[nH]3)n2n1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL269538 |
OBDepict
H
3
C
O
N
H
CH
3
N
|
IC50 |
= |
800.0 |
nM |
212.25 |
COc1ccc2c(c1)[nH]c1c(C)nccc12 |
Homo sapiens |
CHEMBL1051268 |
single protein format |
CHEMBL4079347 |
OBDepict
H
3
C
O
N
N
N
N
H
|
IC50 |
= |
910.0 |
nM |
264.29 |
COc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL4065432 |
OBDepict
HO
N
N
N
N
N
H
H
OH
CH
3
|
IC50 |
= |
920.0 |
nM |
325.37 |
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(/C=N/O)c3)n2n1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL4092673 |
OBDepict
CH
3
N
H
OH
N
O
H
3
C
N
N
NH
O
H
3
C
|
IC50 |
= |
930.0 |
nM |
381.44 |
CC[C@@H](CO)N(C(C)=O)c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1 |
Homo sapiens |
CHEMBL4041966 |
assay format |
CHEMBL4100956 |
OBDepict
CH
3
N
H
H
OH
N
N
N
N
|
IC50 |
= |
950.0 |
nM |
283.34 |
CC[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1 |
Homo sapiens |
CHEMBL4041966 |
assay format |