molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4283711 |
|
IC50 |
= |
100.0 |
nM |
384.37 |
FC(F)(F)c1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4281556 |
OBDepict
H
3
C
O
F
N
CH
3
N
N
N
N
N
H
|
IC50 |
= |
100.0 |
nM |
350.36 |
COc1cc(-c2c(-c3cc(-c4c[nH]nn4)ccn3)ncn2C)ccc1F |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4282591 |
OBDepict
H
N
N
N
N
N
N
|
IC50 |
= |
100.0 |
nM |
366.43 |
c1ccc2c(CCn3cnc(-c4cc(-c5c[nH]nn5)ccn4)c3)cccc2c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4287550 |
OBDepict
H
N
N
N
N
N
N
Cl
F
F
F
|
IC50 |
= |
100.0 |
nM |
404.78 |
FC(F)(F)c1cccc(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)c1Cl |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4288588 |
OBDepict
H
N
N
N
N
N
N
Cl
Cl
|
IC50 |
= |
100.0 |
nM |
371.23 |
Clc1cccc(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)c1Cl |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4288982 |
OBDepict
Cl
Cl
N
N
N
N
N
F
N
H
|
IC50 |
= |
100.0 |
nM |
389.22 |
Fc1[nH]nnc1-c1ccnc(-c2cn(Cc3cccc(Cl)c3Cl)cn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4292673 |
OBDepict
Cl
Cl
N
N
N
N
N
I
N
H
|
IC50 |
= |
100.0 |
nM |
497.13 |
Clc1cccc(Cn2cnc(-c3cc(-c4nn[nH]c4I)ccn3)c2)c1Cl |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4282637 |
OBDepict
H
N
N
N
N
N
N
F
Cl
|
IC50 |
<= |
100.0 |
nM |
354.78 |
Fc1c(Cl)cccc1Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4279714 |
OBDepict
CH
3
O
N
N
N
N
N
N
H
|
IC50 |
= |
100.0 |
nM |
346.39 |
COc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4283877 |
OBDepict
H
N
N
N
N
N
N
CH
3
|
IC50 |
= |
100.0 |
nM |
316.37 |
CC(c1ccccc1)n1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4281254 |
OBDepict
H
3
C
N
N
N
N
N
N
H
|
IC50 |
= |
100.0 |
nM |
226.24 |
Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4284883 |
OBDepict
H
N
N
N
N
N
N
Cl
|
IC50 |
<= |
100.0 |
nM |
350.81 |
Clc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4280770 |
OBDepict
H
N
N
N
N
N
N
|
IC50 |
= |
100.0 |
nM |
356.43 |
c1ccc2c(c1)CCCC2Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4294188 |
OBDepict
CH
3
O
N
N
N
N
N
N
H
|
IC50 |
= |
100.0 |
nM |
360.42 |
CCOc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4279343 |
OBDepict
H
N
N
N
N
N
N
O
F
F
F
|
IC50 |
= |
100.0 |
nM |
414.39 |
FC(F)(F)COc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4281520 |
OBDepict
F
N
H
3
C
N
N
N
N
N
H
|
IC50 |
= |
100.0 |
nM |
320.33 |
Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1-c1ccc(F)cc1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4294926 |
OBDepict
H
N
N
N
N
N
N
Cl
|
IC50 |
= |
100.0 |
nM |
336.79 |
Clc1ccccc1Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4279599 |
OBDepict
N
N
H
N
N
N
N
N
|
IC50 |
= |
100.0 |
nM |
381.44 |
N#Cc1[nH]nnc1-c1ccnc(-c2cn(CC3CCCc4ccccc43)cn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4278569 |
OBDepict
N
N
H
N
N
N
N
N
|
IC50 |
= |
100.0 |
nM |
391.44 |
N#Cc1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4292796 |
OBDepict
H
N
N
N
N
N
N
O
|
IC50 |
= |
100.0 |
nM |
386.46 |
c1ccc(OCC2CC2)c(CCn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4290290 |
OBDepict
H
N
N
N
N
N
Br
N
Cl
|
IC50 |
= |
100.0 |
nM |
415.68 |
Clc1ccccc1Cn1cnc(-c2cc(-c3cn[nH]n3)ccn2)c1Br |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4286675 |
OBDepict
H
N
N
N
N
N
N
|
IC50 |
= |
100.0 |
nM |
276.3 |
c1ccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)cc1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4286546 |
OBDepict
H
N
N
N
F
N
N
N
|
IC50 |
= |
100.0 |
nM |
384.42 |
Fc1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4292067 |
OBDepict
H
N
N
N
N
N
N
O
F
F
F
|
IC50 |
= |
100.0 |
nM |
400.36 |
FC(F)(F)Oc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4287368 |
OBDepict
H
N
N
N
N
N
N
CH
3
H
3
C
Cl
|
IC50 |
= |
100.0 |
nM |
378.87 |
CC(C)(Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1)c1ccccc1Cl |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4293827 |
OBDepict
H
N
N
N
N
N
N
O
|
IC50 |
<= |
100.0 |
nM |
358.41 |
c1ccc2c(c1)OCCC2Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4283694 |
OBDepict
CH
3
O
F
N
N
N
N
N
N
H
|
IC50 |
= |
100.0 |
nM |
350.36 |
COc1cccc(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)c1F |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4293177 |
OBDepict
H
N
N
N
N
N
N
F
CH
3
|
IC50 |
= |
100.0 |
nM |
334.36 |
Cc1cccc(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)c1F |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL3780833 |
OBDepict
O
N
H
CH
3
H
N
H
N
O
OH
|
IC50 |
< |
250.0 |
nM |
367.45 |
C[C@H](c1ccccc1)N1CCC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O |
Homo sapiens |
CHEMBL3782533 |
single protein format |
CHEMBL3780958 |
OBDepict
CH
3
O
N
CH
3
H
O
H
N
H
N
O
OH
|
IC50 |
< |
250.0 |
nM |
397.48 |
COc1ccc([C@@H](C)N2CCC[C@@H](CNCc3cc(C(=O)O)ccn3)C2=O)cc1 |
Homo sapiens |
CHEMBL3782533 |
single protein format |
CHEMBL3781414 |
OBDepict
CH
3
N
O
HN
N
O
OH
|
IC50 |
< |
250.0 |
nM |
277.32 |
CCN1CCC(CNCc2cc(C(=O)O)ccn2)C1=O |
Homo sapiens |
CHEMBL3782533 |
single protein format |
CHEMBL3780689 |
OBDepict
O
N
H
CH
3
H
N
H
N
O
OH
|
IC50 |
< |
250.0 |
nM |
367.45 |
C[C@H](c1ccccc1)N1CCC[C@H](CNCc2cc(C(=O)O)ccn2)C1=O |
Homo sapiens |
CHEMBL3782533 |
single protein format |
CHEMBL3779953 |
OBDepict
CH
3
N
N
N
N
O
OH
|
IC50 |
< |
250.0 |
nM |
286.33 |
Cc1cn2c(n1)CCN(Cc1cc(C(=O)O)ccn1)CC2 |
Homo sapiens |
CHEMBL3782533 |
single protein format |
CHEMBL3780904 |
OBDepict
O
N
H
H
3
C
H
N
H
N
O
HO
|
IC50 |
< |
250.0 |
nM |
353.42 |
C[C@H](c1ccccc1)N1CC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O |
Homo sapiens |
CHEMBL3782533 |
single protein format |
CHEMBL2164246 |
OBDepict
NH
2
NH
O
O
OH
|
IC50 |
= |
480.0 |
nM |
132.12 |
NNC(=O)CCC(=O)O |
Homo sapiens |
CHEMBL2167523 |
assay format |
CHEMBL2164243 |
OBDepict
CH
3
N
N
H
CH
3
O
O
HO
|
IC50 |
= |
550.0 |
nM |
160.17 |
CN(C)NC(=O)CCC(=O)O |
Homo sapiens |
CHEMBL2167523 |
assay format |
CHEMBL4289929 |
OBDepict
F
O
N
H
3
C
N
N
N
N
H
N
|
IC50 |
= |
1000.0 |
nM |
364.38 |
Cn1cnc(-c2cc3[nH]nnc3cn2)c1-c1ccc(F)cc1OCC1CC1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4286185 |
OBDepict
F
N
CH
3
N
N
N
N
H
N
|
IC50 |
= |
1000.0 |
nM |
294.29 |
Cn1cnc(-c2cc3[nH]nnc3cn2)c1-c1ccc(F)cc1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4294250 |
OBDepict
Cl
Cl
N
N
N
N
N
H
N
|
IC50 |
= |
1000.0 |
nM |
331.17 |
Clc1cc(Cl)cc(-n2cnc(-c3cc4[nH]nnc4cn3)c2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4283409 |
OBDepict
Cl
N
N
N
N
N
H
N
|
IC50 |
= |
1000.0 |
nM |
296.72 |
Clc1cccc(-n2cnc(-c3cc4[nH]nnc4cn3)c2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4279782 |
OBDepict
Cl
N
N
N
N
N
H
N
|
IC50 |
= |
1000.0 |
nM |
296.72 |
Clc1ccccc1-n1cnc(-c2cc3[nH]nnc3cn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4278748 |
OBDepict
Cl
N
N
N
N
N
H
N
|
IC50 |
= |
1000.0 |
nM |
296.72 |
Clc1ccc(-n2cnc(-c3cc4[nH]nnc4cn3)c2)cc1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4280949 |
OBDepict
Cl
Cl
N
N
N
N
N
H
N
|
IC50 |
= |
1000.0 |
nM |
345.19 |
Clc1ccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)cc1Cl |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4293021 |
OBDepict
H
N
N
N
N
N
N
O
|
IC50 |
= |
1000.0 |
nM |
408.47 |
c1ccc(Oc2ccccc2CCn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cc1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4292860 |
OBDepict
Cl
N
N
N
N
N
H
N
|
IC50 |
= |
1000.0 |
nM |
310.75 |
Clc1cccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4281332 |
OBDepict
Cl
N
N
N
N
N
H
N
|
IC50 |
= |
1000.0 |
nM |
310.75 |
Clc1ccccc1Cn1cnc(-c2cc3[nH]nnc3cn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4294067 |
OBDepict
H
N
N
N
N
N
N
O
|
IC50 |
= |
1000.0 |
nM |
422.49 |
c1ccc(COc2ccccc2CCn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cc1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4282958 |
OBDepict
H
N
N
N
N
N
N
|
IC50 |
= |
1000.0 |
nM |
240.27 |
c1nc(-c2cn(CC3CC3)cn2)cc2[nH]nnc12 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4277370 |
OBDepict
F
O
N
CH
3
N
N
N
N
F
N
H
|
IC50 |
= |
1000.0 |
nM |
408.41 |
Cn1cnc(-c2cc(-c3nn[nH]c3F)ccn2)c1-c1ccc(F)cc1OCC1CC1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4277342 |
OBDepict
N
N
H
N
N
N
N
N
CH
3
O
F
|
IC50 |
= |
1000.0 |
nM |
415.43 |
Cn1cnc(-c2cc(-c3nn[nH]c3C#N)ccn2)c1-c1ccc(F)cc1OCC1CC1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4289641 |
OBDepict
H
N
N
N
Cl
N
N
N
|
IC50 |
= |
1000.0 |
nM |
400.87 |
Clc1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4280474 |
OBDepict
F
O
N
CH
3
N
N
N
N
N
H
|
IC50 |
= |
1000.0 |
nM |
390.42 |
Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1-c1ccc(F)cc1OCC1CC1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4291030 |
OBDepict
H
N
N
N
N
N
N
H
3
C
|
IC50 |
= |
1000.0 |
nM |
330.4 |
CC(Cc1ccccc1)n1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4292175 |
OBDepict
H
N
N
N
N
N
N
|
IC50 |
= |
1000.0 |
nM |
392.47 |
c1ccc(-c2ccccc2CCn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cc1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4289127 |
OBDepict
H
N
N
N
N
N
N
F
O
F
F
F
|
IC50 |
= |
1000.0 |
nM |
404.33 |
Fc1c(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cccc1OC(F)(F)F |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4288093 |
OBDepict
CH
3
O
F
N
CH
3
N
N
N
N
N
H
|
IC50 |
= |
1000.0 |
nM |
364.38 |
CCOc1cc(-c2c(-c3cc(-c4c[nH]nn4)ccn3)ncn2C)ccc1F |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4288710 |
OBDepict
N
N
H
N
N
N
N
N
Cl
|
IC50 |
= |
1000.0 |
nM |
375.82 |
N#Cc1[nH]nnc1-c1ccnc(-c2cn(CCc3ccccc3Cl)cn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4291673 |
OBDepict
N
N
H
N
N
N
N
N
Cl
Cl
|
IC50 |
= |
1000.0 |
nM |
410.27 |
N#Cc1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc(Cl)c3Cl)cn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4279899 |
OBDepict
Cl
N
N
N
N
N
H
N
|
IC50 |
= |
1000.0 |
nM |
310.75 |
Clc1ccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)cc1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |
CHEMBL4287712 |
OBDepict
H
N
N
N
N
N
N
F
F
F
|
IC50 |
= |
1000.0 |
nM |
268.2 |
FC(F)(F)Cn1cnc(-c2cc3[nH]nnc3cn2)c1 |
Homo sapiens |
CHEMBL4257000 |
cell-based format |