molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL2382410 |
|
IC50 |
= |
1.0 |
nM |
422.49 |
CC(C)(C)OC(=O)N1C2CCC1CN(c1ncc(OCc3ccncc3C#N)cn1)C2 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2086684 |
OBDepict
N
N
O
N
N
N
H
CH
3
N
O
O
H
3
C
H
3
C
CH
3
|
IC50 |
= |
1.0 |
nM |
410.48 |
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccncc2C#N)cn1 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2086690 |
OBDepict
N
N
O
N
N
N
H
H
3
C
N
N
N
O
CH
3
CH
3
|
IC50 |
= |
3.0 |
nM |
420.48 |
CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2382409 |
OBDepict
O
N
O
CH
3
CH
3
CH
3
N
N
N
O
S
O
O
CH
3
|
IC50 |
= |
3.0 |
nM |
474.58 |
CC(C)(C)OC(=O)N1C2CCC1CN(c1ncc(OCc3ccc(S(C)(=O)=O)cc3)cn1)C2 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2382417 |
OBDepict
N
N
O
N
N
N
N
N
N
O
CH
3
H
3
C
|
IC50 |
= |
4.0 |
nM |
432.49 |
CC(C)c1nc(N2C3CCC2CN(c2ncc(OCc4ccncc4C#N)cn2)C3)no1 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2382412 |
OBDepict
N
N
O
N
N
N
H
CH
3
N
O
O
F
F
F
F
|
IC50 |
= |
6.0 |
nM |
480.42 |
C[C@@H]1CN(C(=O)OC2CC(F)(F)C2(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2312159 |
OBDepict
O
N
O
H
3
C
H
3
C
CH
3
N
N
CH
3
N
O
F
N
N
N
N
|
Ki |
= |
7.0 |
nM |
508.56 |
Cc1c(Oc2ccc(-n3cnnn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2382415 |
OBDepict
N
N
O
N
N
N
N
O
O
F
F
F
|
IC50 |
= |
8.0 |
nM |
448.41 |
N#Cc1cnccc1COc1cnc(N2CC3CCC(C2)N3C(=O)OCC(F)(F)F)nc1 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2382413 |
OBDepict
N
N
O
N
N
N
N
O
O
F
F
F
F
|
IC50 |
= |
9.0 |
nM |
492.43 |
N#Cc1cnccc1COc1cnc(N2CC3CCC(C2)N3C(=O)OC2CC(F)(F)C2(F)F)nc1 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2204985 |
OBDepict
N
N
N
O
N
F
N
N
N
CH
3
|
Ki |
= |
9.25 |
nM |
431.48 |
CCc1cnc(N2CCC(n3ncc(COc4ccc(C#N)cc4F)c3C#N)CC2)nc1 |
Homo sapiens |
CHEMBL2208916 |
single protein format |
CHEMBL2086680 |
OBDepict
N
N
O
N
N
N
N
O
O
CH
3
CH
3
CH
3
|
IC50 |
= |
10.0 |
nM |
396.45 |
CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3C#N)cn2)CC1 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2382416 |
OBDepict
N
N
O
N
N
N
N
N
N
O
CH
3
H
3
C
|
IC50 |
= |
12.0 |
nM |
406.45 |
CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)CC2)no1 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2204984 |
OBDepict
N
N
N
O
N
N
N
N
N
N
N
CH
3
|
Ki |
= |
14.9 |
nM |
456.51 |
CCc1cnc(N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)nc1 |
Homo sapiens |
CHEMBL2208916 |
single protein format |
CHEMBL2312158 |
OBDepict
O
N
O
CH
3
N
N
H
3
C
N
O
F
N
N
N
N
|
Ki |
= |
15.0 |
nM |
506.54 |
Cc1c(Oc2ccc(-n3cnnn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1 |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2086660 |
OBDepict
O
N
O
CH
3
CH
3
CH
3
N
H
CH
3
N
N
O
S
O
O
CH
3
|
IC50 |
= |
17.0 |
nM |
462.57 |
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2382414 |
OBDepict
N
N
O
N
N
N
N
O
O
F
F
F
|
IC50 |
= |
18.0 |
nM |
422.37 |
N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2312506 |
OBDepict
H
3
C
N
N
N
O
H
3
C
N
N
O
O
H
3
C
CH
3
H
3
C
|
Ki |
= |
18.0 |
nM |
451.57 |
CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312157 |
OBDepict
H
3
C
O
H
3
C
N
O
N
N
CH
3
N
O
F
N
N
N
N
|
Ki |
= |
18.0 |
nM |
494.53 |
Cc1c(Oc2ccc(-n3cnnn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312156 |
OBDepict
O
N
O
CH
3
CH
3
H
3
C
N
N
CH
3
N
O
N
N
N
N
|
Ki |
= |
21.0 |
nM |
490.57 |
Cc1c(Oc2ccc(-n3cnnn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL1766081 |
OBDepict
CH
3
O
CH
3
N
O
O
N
CH
3
N
O
CH
3
N
|
Ki |
= |
23.0 |
nM |
386.45 |
Cc1ncccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C |
Homo sapiens |
CHEMBL1769549 |
cell-based format |
CHEMBL2382411 |
OBDepict
N
N
O
N
N
N
N
O
O
F
F
F
F
|
IC50 |
= |
25.0 |
nM |
466.4 |
N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OC3CC(F)(F)C3(F)F)CC2)nc1 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2204983 |
OBDepict
N
N
N
O
N
O
O
N
N
CH
3
N
N
|
Ki |
= |
29.8 |
nM |
448.49 |
CC1(OC(=O)N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)CC1 |
Homo sapiens |
CHEMBL2208916 |
single protein format |
CHEMBL2086687 |
OBDepict
N
N
O
N
N
N
H
H
3
C
N
O
O
F
F
F
|
IC50 |
= |
31.0 |
nM |
436.39 |
C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2312161 |
OBDepict
O
N
O
H
3
C
H
3
C
CH
3
N
N
CH
3
N
O
F
N
N
N
|
Ki |
= |
33.0 |
nM |
507.57 |
Cc1c(Oc2ccc(-n3cncn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL1766082 |
OBDepict
CH
3
O
H
3
C
N
O
O
O
N
CH
3
N
O
CH
3
N
|
Ki |
= |
33.0 |
nM |
428.49 |
Cc1ncccc1Oc1ncnc(OC2C3COCC2CN(C(=O)OC(C)C)C3)c1C |
Homo sapiens |
CHEMBL1769549 |
cell-based format |
CHEMBL2204986 |
OBDepict
N
N
N
O
N
F
O
O
N
CH
3
|
Ki |
= |
36.5 |
nM |
423.45 |
CC1(OC(=O)N2CCC(n3ncc(COc4ccc(C#N)cc4F)c3C#N)CC2)CC1 |
Homo sapiens |
CHEMBL2208916 |
single protein format |
CHEMBL2312517 |
OBDepict
O
N
O
CH
3
H
3
C
CH
3
N
N
CH
3
N
O
F
S
O
O
CH
3
|
Ki |
= |
41.0 |
nM |
518.61 |
Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312516 |
OBDepict
O
N
O
CH
3
N
N
H
3
C
N
O
N
N
N
N
|
Ki |
= |
48.0 |
nM |
488.55 |
Cc1c(Oc2ccc(-n3cnnn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1 |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL1951011 |
OBDepict
H
3
C
O
CH
3
N
O
O
N
CH
3
N
O
F
S
O
O
CH
3
|
Ki |
= |
53.0 |
nM |
467.52 |
Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1 |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2382408 |
OBDepict
O
N
O
H
3
C
H
3
C
CH
3
N
N
N
O
S
O
O
CH
3
|
IC50 |
= |
92.0 |
nM |
474.58 |
CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2312515 |
OBDepict
CH
3
O
CH
3
N
O
N
N
CH
3
N
O
N
N
N
N
|
Ki |
= |
94.0 |
nM |
476.54 |
Cc1c(Oc2ccc(-n3cnnn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2204982 |
OBDepict
N
N
N
O
N
F
O
O
N
N
CH
3
N
H
3
C
N
|
Ki |
= |
99.0 |
nM |
480.5 |
Cn1nnnc1-c1ccc(OCc2cnn(C3CCN(C(=O)OC4(C)CC4)CC3)c2C#N)c(F)c1 |
Homo sapiens |
CHEMBL2208916 |
single protein format |
CHEMBL2312505 |
OBDepict
CH
3
N
N
N
O
H
3
C
N
N
O
O
H
3
C
|
Ki |
= |
123.0 |
nM |
449.56 |
CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1 |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2311545 |
OBDepict
O
N
O
CH
3
CH
3
H
3
C
N
N
CH
3
N
O
N
N
N
|
Ki |
= |
125.0 |
nM |
489.58 |
Cc1c(Oc2ccc(-n3cncn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312519 |
OBDepict
O
N
O
H
3
C
N
N
CH
3
N
O
F
S
O
O
CH
3
|
Ki |
= |
131.0 |
nM |
516.6 |
Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1 |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312513 |
OBDepict
N
F
O
N
CH
3
N
N
N
O
O
H
3
C
H
3
C
CH
3
|
Ki |
= |
133.0 |
nM |
465.53 |
Cc1c(Oc2ccc(C#N)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312528 |
OBDepict
O
N
O
CH
3
N
N
H
3
C
N
O
H
3
C
N
|
Ki |
= |
136.0 |
nM |
449.56 |
Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CCC2)c1C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312518 |
OBDepict
H
3
C
O
CH
3
N
O
N
N
CH
3
N
O
F
S
O
O
CH
3
|
Ki |
= |
141.0 |
nM |
504.58 |
Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312511 |
OBDepict
H
3
C
O
N
N
N
O
H
3
C
N
N
O
O
H
3
C
CH
3
H
3
C
|
Ki |
= |
163.0 |
nM |
453.54 |
COc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312504 |
OBDepict
CH
3
N
N
N
O
CH
3
N
N
O
O
CH
3
H
3
C
|
Ki |
= |
197.0 |
nM |
437.54 |
CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312525 |
OBDepict
H
3
C
H
3
C
O
N
O
N
N
CH
3
N
O
CH
3
N
|
Ki |
= |
231.0 |
nM |
437.54 |
Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OCC(C)C)c1C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312526 |
OBDepict
CH
3
O
H
3
C
H
N
O
N
N
CH
3
N
O
CH
3
N
|
Ki |
= |
290.0 |
nM |
437.54 |
CC[C@@H](C)OC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2cccnc2C)c1C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312514 |
OBDepict
CH
3
O
CH
3
N
O
N
N
CH
3
N
O
N
N
N
|
Ki |
= |
294.0 |
nM |
475.55 |
Cc1c(Oc2ccc(-n3ccnn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2086650 |
OBDepict
O
N
O
CH
3
CH
3
CH
3
N
N
N
O
S
O
O
CH
3
|
IC50 |
= |
351.0 |
nM |
448.55 |
CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1 |
Homo sapiens |
CHEMBL2382543 |
cell-based format |
CHEMBL2312524 |
OBDepict
O
N
O
H
3
C
CH
3
H
3
C
N
N
CH
3
N
O
CH
3
N
|
Ki |
= |
486.0 |
nM |
437.54 |
Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)(C)C)c1C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312527 |
OBDepict
CH
3
O
H
3
C
H
N
O
N
N
CH
3
N
O
CH
3
N
|
Ki |
= |
493.0 |
nM |
437.54 |
CC[C@H](C)OC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2cccnc2C)c1C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312501 |
OBDepict
H
3
C
N
N
N
F
O
N
CH
3
N
N
N
O
O
CH
3
H
3
C
CH
3
|
Ki |
= |
507.0 |
nM |
521.6 |
Cc1ncn(-c2ccc(Oc3ncnc(N4C5CC6CC4CC(C5)N6C(=O)OC(C)(C)C)c3C)c(F)c2)n1 |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312522 |
OBDepict
O
N
O
CH
3
N
N
H
3
C
N
O
CH
3
N
|
Ki |
= |
586.0 |
nM |
435.53 |
Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CC2)c1C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312523 |
OBDepict
O
N
O
N
N
CH
3
N
O
CH
3
N
|
Ki |
= |
682.0 |
nM |
435.53 |
Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2CCC2)c1C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312508 |
OBDepict
O
N
O
H
3
C
CH
3
H
3
C
N
N
F
N
O
CH
3
N
|
Ki |
= |
814.0 |
nM |
441.51 |
Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)(C)C)c1F |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312512 |
OBDepict
N
F
O
N
CH
3
N
N
N
O
O
CH
3
H
3
C
|
Ki |
= |
912.0 |
nM |
451.5 |
Cc1c(Oc2ccc(C#N)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C |
Homo sapiens |
CHEMBL2320533 |
cell-based format |
CHEMBL2312162 |
OBDepict
CH
3
N
N
N
O
N
CH
3
N
N
N
O
O
H
3
C
H
3
C
H
3
C
|
Ki |
= |
948.0 |
nM |
503.61 |
Cc1ncn(-c2ccc(Oc3ncnc(N4C5CC6CC4CC(C5)N6C(=O)OC(C)(C)C)c3C)cc2)n1 |
Homo sapiens |
CHEMBL2320533 |
cell-based format |