molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4868141 |
|
IC50 |
= |
-12400.0 |
nM |
532.67 |
Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804474 |
cell-based format |
CHEMBL4635482 |
OBDepict
H
2
N
F
NH
N
H
NH
|
IC50 |
= |
0.1 |
nM |
350.44 |
Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)c(F)c1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4636488 |
OBDepict
H
NH
N
H
N
|
IC50 |
= |
0.2 |
nM |
303.41 |
c1ccc(-c2cc(N[C@H]3CCCNC3)c3ccncc3c2)cc1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4646995 |
OBDepict
NH
2
N
H
N
HN
|
IC50 |
= |
0.5 |
nM |
318.42 |
Nc1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4644939 |
OBDepict
OH
N
H
N
HN
|
IC50 |
= |
0.6 |
nM |
319.41 |
Oc1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4636337 |
OBDepict
NH
2
F
F
HN
N
H
HN
|
IC50 |
= |
0.8 |
nM |
368.43 |
Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)c(F)c1F |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4632523 |
OBDepict
NH
2
N
HN
N
H
HN
|
IC50 |
= |
0.9 |
nM |
333.44 |
Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)cn1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4643553 |
OBDepict
H
2
N
N
F
NH
N
H
NH
|
IC50 |
= |
1.1 |
nM |
351.43 |
Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)c(F)n1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4637452 |
OBDepict
F
NH
2
F
N
H
N
H
HN
|
IC50 |
= |
1.4 |
nM |
368.43 |
Nc1cc(F)c(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)cc1F |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4642166 |
OBDepict
NH
2
HN
N
H
HN
|
IC50 |
= |
1.4 |
nM |
332.45 |
Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)cc1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL514197 |
OBDepict
H
3
C
O
HO
N
H
N
N
N
H
N
N
CH
3
|
IC50 |
= |
2.26 |
nM |
454.53 |
COc1cc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)ccc1O |
Homo sapiens |
CHEMBL942589 |
single protein format |
CHEMBL4647780 |
OBDepict
NH
2
N
F
HN
N
H
HN
|
IC50 |
= |
3.4 |
nM |
351.43 |
Nc1cc(F)c(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)cn1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4643470 |
OBDepict
H
2
N
HN
N
|
IC50 |
= |
4.1 |
nM |
263.34 |
NCCNc1cc(-c2ccccc2)cc2cnccc12 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL480391 |
OBDepict
CH
3
N
N
N
N
H
N
N
H
H
2
N
|
IC50 |
= |
5.18 |
nM |
423.52 |
CN1CCN(c2cccc3nc(-c4n[nH]c5cc(-c6ccc(N)cc6)ccc45)[nH]c23)CC1 |
Homo sapiens |
CHEMBL942589 |
single protein format |
CHEMBL473631 |
OBDepict
CH
3
N
N
N
N
H
N
N
H
OH
|
IC50 |
= |
5.6 |
nM |
424.51 |
CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(O)cc6)ccc45)nc23)CC1 |
Homo sapiens |
CHEMBL942589 |
single protein format |
CHEMBL4641918 |
OBDepict
HN
N
H
N
|
IC50 |
= |
6.4 |
nM |
303.41 |
c1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4632384 |
OBDepict
H
HN
N
H
N
|
IC50 |
= |
9.7 |
nM |
317.44 |
c1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)cc1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4213984 |
OBDepict
H
3
C
O
N
N
H
N
N
N
H
|
IC50 |
= |
10.0 |
nM |
381.44 |
COc1cc2c(cc1-n1cnc3ccc(-c4ccnc5[nH]ccc45)cc31)CNC2 |
Homo sapiens |
CHEMBL4189554 |
assay format |
CHEMBL3732444 |
OBDepict
N
H
N
N
N
S
N
|
IC50 |
= |
12.0 |
nM |
351.48 |
c1cc(-c2nc(N3CCNCC3)c3c4c(sc3n2)CCCC4)ccn1 |
Homo sapiens |
CHEMBL4623319 |
cell-based format |
CHEMBL4642061 |
OBDepict
CH
3
NH
O
N
H
N
N
H
|
IC50 |
= |
13.0 |
nM |
360.46 |
CC(=O)Nc1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4644763 |
OBDepict
H
N
N
N
O
H
N
H
|
IC50 |
= |
13.0 |
nM |
330.39 |
c1cc2cc(-c3cncc4ccc(O[C@H]5CCNC5)cc34)cnc2[nH]1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4634517 |
OBDepict
F
F
N
H
N
H
NH
|
IC50 |
= |
15.2 |
nM |
353.42 |
Fc1cccc(F)c1-c1cc(N[C@H]2CCCCNC2)c2ccncc2c1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL474619 |
OBDepict
H
3
C
O
HO
N
H
N
N
N
H
N
N
CH
3
|
IC50 |
= |
22.0 |
nM |
454.53 |
COc1cc(O)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1 |
Homo sapiens |
CHEMBL942589 |
single protein format |
CHEMBL471790 |
OBDepict
H
3
C
O
H
2
N
N
H
N
N
N
H
N
N
CH
3
|
IC50 |
= |
23.3 |
nM |
453.55 |
COc1cc(N)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1 |
Homo sapiens |
CHEMBL942589 |
single protein format |
CHEMBL4645728 |
OBDepict
NH
2
N
O
H
HN
|
IC50 |
= |
33.0 |
nM |
305.38 |
Nc1ccc(-c2cncc3ccc(O[C@H]4CCNC4)cc23)cc1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4641607 |
OBDepict
H
NH
N
H
N
|
IC50 |
= |
35.0 |
nM |
303.41 |
c1ccc(-c2cc(N[C@@H]3CCCNC3)c3ccncc3c2)cc1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4568087 |
OBDepict
H
3
C
N
N
N
N
N
S
N
H
O
H
H
H
2
N
|
IC50 |
= |
40.0 |
nM |
421.53 |
Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1 |
Homo sapiens |
CHEMBL4479771 |
assay format |
CHEMBL482368 |
OBDepict
H
3
C
O
H
2
N
N
H
N
N
N
H
N
N
CH
3
|
IC50 |
= |
51.3 |
nM |
453.55 |
COc1cc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)ccc1N |
Homo sapiens |
CHEMBL942589 |
single protein format |
CHEMBL4648006 |
OBDepict
OH
N
H
N
N
H
|
IC50 |
= |
54.0 |
nM |
319.41 |
Oc1ccccc1-c1cc(NC2CCCNC2)c2ccncc2c1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL519795 |
OBDepict
CH
3
N
N
N
N
H
N
N
H
F
NH
2
|
IC50 |
= |
55.5 |
nM |
441.51 |
CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N)c(F)c6)ccc45)nc23)CC1 |
Homo sapiens |
CHEMBL942589 |
single protein format |
CHEMBL3323359 |
OBDepict
Cl
N
N
OH
OH
OH
|
IC50 |
< |
100.0 |
nM |
380.83 |
Oc1ccc(C2CC(c3ccccc3O)=NN2c2ccc(Cl)cc2)cc1O |
Homo sapiens |
CHEMBL3368438 |
single protein format |
CHEMBL3323361 |
OBDepict
Cl
N
N
HO
F
HO
OH
|
IC50 |
< |
100.0 |
nM |
398.82 |
Oc1ccc(C2=NN(c3cccc(Cl)c3)C(c3ccc(O)c(F)c3)C2)c(O)c1 |
Homo sapiens |
CHEMBL3368438 |
single protein format |
CHEMBL4290181 |
OBDepict
Cl
N
N
Cl
OH
|
IC50 |
< |
100.0 |
nM |
383.28 |
Oc1ccc(C2=NN(c3cccc(Cl)c3)C(c3ccc(Cl)cc3)C2)cc1 |
Homo sapiens |
CHEMBL4259277 |
cell-based format |
CHEMBL4282313 |
OBDepict
Cl
N
N
Cl
OH
|
IC50 |
< |
100.0 |
nM |
383.28 |
Oc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3cccc(Cl)c3)C2)cc1 |
Homo sapiens |
CHEMBL4259277 |
cell-based format |
CHEMBL4646074 |
OBDepict
NH
2
N
O
HN
|
IC50 |
= |
109.0 |
nM |
319.41 |
Nc1ccc(-c2cncc3ccc(OC4CCNCC4)cc23)cc1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4639268 |
OBDepict
H
O
HN
N
S
|
IC50 |
= |
141.0 |
nM |
296.39 |
c1cc(-c2cncc3ccc(O[C@H]4CCNC4)cc23)cs1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4641149 |
OBDepict
OH
N
O
H
HN
|
IC50 |
= |
142.0 |
nM |
306.36 |
Oc1cccc(-c2cncc3ccc(O[C@H]4CCNC4)cc23)c1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4633764 |
OBDepict
H
O
HN
N
S
|
IC50 |
= |
147.0 |
nM |
296.39 |
c1csc(-c2cncc3ccc(O[C@H]4CCNC4)cc23)c1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4645229 |
OBDepict
NH
2
N
H
N
N
H
|
IC50 |
= |
153.0 |
nM |
318.42 |
Nc1ccccc1-c1cc(NC2CCCNC2)c2ccncc2c1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4640042 |
OBDepict
NH
2
N
H
N
N
H
|
IC50 |
= |
162.0 |
nM |
318.42 |
Nc1cccc(-c2cc(NC3CCCNC3)c3ccncc3c2)c1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL3116050 |
OBDepict
F
N
N
N
H
CH
3
H
N
N
HN
N
H
N
N
CH
3
|
IC50 |
= |
200.0 |
nM |
353.37 |
C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1 |
Homo sapiens |
CHEMBL3117032 |
single protein format |
CHEMBL3975634 |
OBDepict
CH
3
O
H
O
N
H
N
H
H
3
C
N
N
HO
|
IC50 |
= |
204.2 |
nM |
452.51 |
CN[C@H]1CC2OC([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)=NC4 |
Homo sapiens |
CHEMBL3707543 |
single protein format |
CHEMBL388978 |
OBDepict
CH
3
HN
H
H
O
H
O
N
H
3
C
H
3
C
N
O
N
H
|
IC50 |
= |
216.8 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL3820667 |
single protein format |
CHEMBL3732675 |
OBDepict
H
NH
2
N
H
N
N
S
N
|
IC50 |
= |
270.0 |
nM |
415.57 |
N[C@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccccc1 |
Homo sapiens |
CHEMBL4623318 |
single protein format |
CHEMBL474807 |
OBDepict
HO
N
H
N
N
N
H
N
N
CH
3
|
IC50 |
= |
290.0 |
nM |
438.54 |
CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(CO)cc6)ccc45)nc23)CC1 |
Homo sapiens |
CHEMBL942589 |
single protein format |
CHEMBL3323358 |
OBDepict
Cl
N
N
H
3
C
H
3
C
CH
3
HO
F
|
IC50 |
= |
300.0 |
nM |
346.83 |
CC(C)(C)C1=NN(c2cccc(Cl)c2)C(c2ccc(F)c(O)c2)C1 |
Homo sapiens |
CHEMBL3368438 |
single protein format |
CHEMBL4638383 |
OBDepict
NH
2
N
O
H
N
H
|
IC50 |
= |
321.0 |
nM |
319.41 |
Nc1ccc(-c2cncc3ccc(OC[C@@H]4CCCN4)cc23)cc1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4641174 |
OBDepict
H
O
N
H
N
|
IC50 |
= |
356.0 |
nM |
340.43 |
c1ccc2cc(-c3cncc4ccc(O[C@H]5CCNC5)cc34)ccc2c1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4645321 |
OBDepict
H
3
C
NH
N
N
N
S
N
|
IC50 |
= |
360.0 |
nM |
379.53 |
CNC1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1 |
Homo sapiens |
CHEMBL4623317 |
single protein format |
CHEMBL4647507 |
OBDepict
H
2
N
N
N
N
S
N
|
IC50 |
= |
380.0 |
nM |
365.51 |
NC1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1 |
Homo sapiens |
CHEMBL4623317 |
single protein format |
CHEMBL3323344 |
OBDepict
OH
N
N
S
F
F
F
|
IC50 |
= |
400.0 |
nM |
388.41 |
Oc1ccc(C2CC(c3cccs3)=NN2c2ccc(C(F)(F)F)cc2)cc1 |
Homo sapiens |
CHEMBL3368438 |
single protein format |
CHEMBL4290590 |
OBDepict
OH
N
N
Cl
Cl
|
IC50 |
= |
400.0 |
nM |
383.28 |
Oc1ccc(C2=NN(c3cccc(Cl)c3)C(c3cccc(Cl)c3)C2)cc1 |
Homo sapiens |
CHEMBL4259277 |
cell-based format |
CHEMBL4635556 |
OBDepict
H
2
N
N
N
N
N
S
N
|
IC50 |
= |
420.0 |
nM |
394.55 |
NCCN1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1 |
Homo sapiens |
CHEMBL4623317 |
single protein format |
CHEMBL3323346 |
OBDepict
OH
N
N
N
H
Cl
|
IC50 |
= |
500.0 |
nM |
337.81 |
Oc1ccc(C2CC(c3ccc[nH]3)=NN2c2cccc(Cl)c2)cc1 |
Homo sapiens |
CHEMBL3368438 |
single protein format |
CHEMBL4637651 |
OBDepict
H
2
N
N
N
N
S
N
|
IC50 |
= |
520.0 |
nM |
379.53 |
NCC1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1 |
Homo sapiens |
CHEMBL4623317 |
single protein format |
CHEMBL4640268 |
OBDepict
H
3
C
N
CH
3
N
N
N
S
N
|
IC50 |
= |
560.0 |
nM |
393.56 |
CN(C)C1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1 |
Homo sapiens |
CHEMBL4623317 |
single protein format |
CHEMBL474441 |
OBDepict
CH
3
N
H
N
H
N
N
N
H
N
N
CH
3
|
IC50 |
= |
585.0 |
nM |
437.55 |
CNc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)cc1 |
Homo sapiens |
CHEMBL942589 |
single protein format |
CHEMBL3323342 |
OBDepict
OH
N
N
S
Cl
|
IC50 |
= |
600.0 |
nM |
354.86 |
Oc1ccc(C2CC(c3cccs3)=NN2c2ccc(Cl)cc2)cc1 |
Homo sapiens |
CHEMBL3368438 |
single protein format |
CHEMBL4644160 |
OBDepict
NH
2
N
O
H
HN
|
IC50 |
= |
604.0 |
nM |
319.41 |
Nc1ccc(-c2cncc3ccc(OC[C@@H]4CCNC4)cc23)cc1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4644798 |
OBDepict
H
O
N
H
N
N
S
|
IC50 |
= |
631.0 |
nM |
347.44 |
c1ccc2sc(-c3cncc4ccc(O[C@H]5CCNC5)cc34)nc2c1 |
Homo sapiens |
CHEMBL4619369 |
single protein format |
CHEMBL4633210 |
OBDepict
HN
N
H
N
N
S
N
|
IC50 |
= |
700.0 |
nM |
365.51 |
c1cc(-c2nc(NC3CCNCC3)c3c4c(sc3n2)CCCC4)ccn1 |
Homo sapiens |
CHEMBL4623317 |
single protein format |
CHEMBL3323334 |
OBDepict
OH
N
N
CH
3
CH
3
H
3
C
F
F
F
|
IC50 |
= |
700.0 |
nM |
348.37 |
CC(C)(C)C1=NN(c2ccc(F)c(F)c2F)C(c2ccc(O)cc2)C1 |
Homo sapiens |
CHEMBL3368438 |
single protein format |
CHEMBL3323357 |
OBDepict
Cl
N
N
H
3
C
H
3
C
CH
3
Cl
OH
|
IC50 |
= |
700.0 |
nM |
363.29 |
CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(O)c(Cl)c2)C1 |
Homo sapiens |
CHEMBL3368438 |
single protein format |
CHEMBL3323364 |
OBDepict
Cl
N
N
H
3
C
OH
F
OH
|
IC50 |
= |
720.0 |
nM |
396.85 |
CC1C(c2ccccc2O)=NN(c2cccc(Cl)c2)C1c1ccc(O)c(F)c1 |
Homo sapiens |
CHEMBL3368438 |
single protein format |
CHEMBL4283413 |
OBDepict
Cl
N
N
OH
Cl
HO
|
IC50 |
= |
800.0 |
nM |
399.28 |
Oc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)cc1O |
Homo sapiens |
CHEMBL4259296 |
cell-based format |
CHEMBL2393448 |
OBDepict
H
3
C
O
O
NH
2
S
N
H
3
C
CH
3
|
IC50 |
= |
800.0 |
nM |
290.39 |
CCOC(=O)c1c(-c2ccc(N(C)C)cc2)csc1N |
Homo sapiens |
CHEMBL2393915 |
single protein format |
CHEMBL3323330 |
OBDepict
HO
N
N
H
3
C
H
3
C
CH
3
Cl
F
|
IC50 |
= |
900.0 |
nM |
346.83 |
CC(C)(C)C1=NN(c2ccc(F)c(Cl)c2)C(c2ccc(O)cc2)C1 |
Homo sapiens |
CHEMBL3368438 |
single protein format |
CHEMBL3323331 |
OBDepict
HO
N
N
H
3
C
H
3
C
CH
3
F
F
|
IC50 |
= |
900.0 |
nM |
330.38 |
CC(C)(C)C1=NN(c2ccc(F)c(F)c2)C(c2ccc(O)cc2)C1 |
Homo sapiens |
CHEMBL3368443 |
cell-based format |
CHEMBL3323343 |
OBDepict
OH
N
N
S
Br
|
IC50 |
= |
1000.0 |
nM |
399.31 |
Oc1ccc(C2CC(c3cccs3)=NN2c2ccc(Br)cc2)cc1 |
Homo sapiens |
CHEMBL3368445 |
assay format |