molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL3647967 |
|
IC50 |
= |
0.4 |
nM |
454.53 |
C=CC(=O)N[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1 |
Homo sapiens |
CHEMBL3887539 |
single protein format |
CHEMBL364623 |
OBDepict
CH
3
N
N
H
N
H
3
C
N
S
N
H
O
H
3
C
Cl
|
IC50 |
= |
0.8 |
nM |
373.87 |
Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1 |
Homo sapiens |
CHEMBL910566 |
single protein format |
CHEMBL288441 |
OBDepict
CH
3
O
O
N
N
H
N
N
Cl
O
H
3
C
Cl
N
CH
3
|
IC50 |
= |
1.1 |
nM |
530.46 |
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl |
Homo sapiens |
CHEMBL1244326 |
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 |
= |
1.15 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL4328423 |
single protein format |
CHEMBL2151321 |
OBDepict
CH
3
O
H
3
C
N
H
N
N
N
N
NH
CH
3
H
N
F
|
IC50 |
= |
2.2 |
nM |
381.42 |
CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1 |
Homo sapiens |
CHEMBL2154704 |
single protein format |
CHEMBL1873475 |
OBDepict
CH
2
N
O
H
N
N
N
N
H
2
N
O
|
IC50 |
= |
2.3 |
nM |
440.51 |
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 |
Homo sapiens |
CHEMBL3887539 |
single protein format |
CHEMBL2336005 |
OBDepict
OH
NH
S
N
N
O
|
IC50 |
= |
3.7 |
nM |
417.53 |
Oc1cccc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)sc23)c1 |
Homo sapiens |
CHEMBL3707718 |
cell membrane format |
CHEMBL4877846 |
OBDepict
O
N
H
O
N
N
H
CH
3
H
3
C
CH
3
N
N
N
H
CH
3
N
H
3
C
N
H
3
C
CH
3
|
IC50 |
= |
5.36 |
nM |
566.71 |
Cc1nn(C(C)C)c(C)c1-c1nc2c(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1 |
Homo sapiens |
CHEMBL4822490 |
single protein format |
CHEMBL3928976 |
OBDepict
Cl
O
NH
2
N
CH
3
H
N
O
O
N
OH
H
3
C
H
3
C
Cl
|
IC50 |
= |
15.0 |
nM |
587.46 |
Cc1c(-c2c(Cl)cc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2c(Cl)cccn2c1=O |
Homo sapiens |
CHEMBL4672812 |
single protein format |
CHEMBL4077588 |
OBDepict
F
N
HN
O
N
H
2
N
N
N
H
N
F
F
F
O
|
IC50 |
= |
22.0 |
nM |
583.59 |
Nc1nccn2c([C@@H]3CCCN(C4CCOCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12 |
Homo sapiens |
CHEMBL4057958 |
single protein format |
CHEMBL4749037 |
OBDepict
O
O
N
H
H
N
N
N
H
2
N
HN
O
N
F
F
F
|
IC50 |
= |
26.0 |
nM |
537.5 |
Nc1nccn2c([C@@H]3CC[C@H]4COC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12 |
Homo sapiens |
CHEMBL4727422 |
single protein format |
CHEMBL4525187 |
OBDepict
H
2
N
N
N
N
H
N
O
H
O
|
IC50 |
= |
28.0 |
nM |
441.54 |
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1 |
Homo sapiens |
CHEMBL4347060 |
single protein format |
CHEMBL4076024 |
OBDepict
CH
3
O
N
O
H
N
N
N
H
2
N
F
N
H
O
N
F
F
F
|
IC50 |
= |
28.0 |
nM |
571.54 |
COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1 |
Homo sapiens |
CHEMBL4057958 |
single protein format |
CHEMBL3116050 |
OBDepict
F
N
N
N
H
CH
3
H
N
N
HN
N
H
N
N
CH
3
|
IC50 |
= |
33.0 |
nM |
353.37 |
C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1 |
Homo sapiens |
CHEMBL3118224 |
single protein format |
CHEMBL4108687 |
OBDepict
O
O
N
H
3
C
CH
3
H
H
N
N
N
H
2
N
N
H
O
N
F
F
F
|
IC50 |
= |
34.0 |
nM |
565.56 |
CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21 |
Homo sapiens |
CHEMBL4727422 |
single protein format |
CHEMBL4103954 |
OBDepict
O
N
H
CH
3
H
N
N
N
H
2
N
F
HN
O
N
F
F
F
|
IC50 |
= |
37.0 |
nM |
581.57 |
C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1 |
Homo sapiens |
CHEMBL4717041 |
single protein format |
CHEMBL4060757 |
OBDepict
F
N
NH
O
N
NH
2
N
N
H
O
N
F
F
F
O
|
IC50 |
= |
39.0 |
nM |
585.56 |
Nc1nccn2c([C@H]3CN(C4CCOCC4)CCO3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12 |
Homo sapiens |
CHEMBL4057958 |
single protein format |
CHEMBL4862806 |
OBDepict
CH
3
N
N
N
H
2
N
CH
3
NH
O
F
F
F
F
F
F
|
IC50 |
= |
41.0 |
nM |
543.47 |
Cc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N |
Homo sapiens |
CHEMBL4839598 |
single protein format |
CHEMBL3586447 |
OBDepict
CH
3
N
N
N
H
N
NH
2
O
NH
2
|
IC50 |
= |
41.0 |
nM |
318.34 |
Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12 |
Homo sapiens |
CHEMBL3588280 |
single protein format |
CHEMBL386637 |
OBDepict
H
3
C
N
H
3
C
H
N
N
H
O
F
F
F
F
N
N
H
2
N
|
IC50 |
= |
43.0 |
nM |
526.54 |
CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1 |
Homo sapiens |
CHEMBL910176 |
single protein format |
CHEMBL4799627 |
OBDepict
O
N
CH
3
O
H
N
N
N
NH
2
F
N
H
O
N
F
F
F
|
IC50 |
= |
55.0 |
nM |
597.57 |
CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)COC1 |
Homo sapiens |
CHEMBL4717041 |
single protein format |
CHEMBL4114929 |
OBDepict
CH
3
O
N
N
H
O
N
H
2
N
N
N
H
N
F
F
F
H
O
|
IC50 |
= |
64.0 |
nM |
565.56 |
COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12 |
Homo sapiens |
CHEMBL4727422 |
single protein format |
CHEMBL3753341 |
OBDepict
NH
2
N
N
N
N
N
O
H
3
C
CH
3
|
IC50 |
= |
65.0 |
nM |
284.32 |
CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL3757135 |
single protein format |
CHEMBL4062498 |
OBDepict
CH
3
O
N
O
O
H
N
N
N
H
2
N
F
N
H
O
N
F
F
F
|
IC50 |
= |
69.0 |
nM |
573.51 |
COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1 |
Homo sapiens |
CHEMBL4057958 |
single protein format |
CHEMBL2177736 |
OBDepict
NH
2
O
N
NH
N
HN
H
N
H
H
2
N
N
N
|
IC50 |
= |
81.0 |
nM |
393.45 |
NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1 |
Homo sapiens |
CHEMBL3707994 |
single protein format |
CHEMBL4640601 |
OBDepict
H
3
C
O
O
H
3
C
N
N
N
O
NH
2
N
H
3
C
|
IC50 |
= |
98.0 |
nM |
459.55 |
COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCN(C)CC4)nc23)cc1OC |
Homo sapiens |
CHEMBL4605800 |
cell-based format |
CHEMBL4095253 |
OBDepict
CH
2
S
N
O
O
H
N
N
N
H
2
N
O
O
|
IC50 |
= |
133.3 |
nM |
427.49 |
C=CS(=O)(=O)N1CCC[C@@H]1Cn1cc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL4058131 |
cell-based format |
CHEMBL4069387 |
OBDepict
O
N
CH
3
H
3
C
H
N
N
N
H
2
N
F
N
H
O
N
F
F
F
|
IC50 |
= |
203.0 |
nM |
569.56 |
CC(C)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1 |
Homo sapiens |
CHEMBL4057958 |
single protein format |
CHEMBL4107779 |
OBDepict
O
N
H
H
N
N
N
H
2
N
O
N
H
O
N
F
F
F
|
IC50 |
= |
263.0 |
nM |
591.59 |
Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12 |
Homo sapiens |
CHEMBL4727422 |
single protein format |
CHEMBL4075954 |
OBDepict
O
N
CH
3
H
3
C
O
H
N
N
N
H
2
N
F
N
H
O
N
F
F
F
|
IC50 |
= |
268.0 |
nM |
571.54 |
CC(C)C(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1 |
Homo sapiens |
CHEMBL4057958 |
single protein format |
CHEMBL460472 |
OBDepict
CH
3
O
N
O
N
N
H
O
CH
3
N
O
N
OH
CH
3
H
3
C
|
IC50 |
= |
328.0 |
nM |
539.59 |
COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1 |
Homo sapiens |
CHEMBL985576 |
single protein format |
CHEMBL272198 |
OBDepict
CH
3
O
O
H
3
C
O
N
NH
O
|
IC50 |
= |
396.0 |
nM |
414.46 |
COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC |
Homo sapiens |
CHEMBL950239 |
single protein format |
CHEMBL4634073 |
OBDepict
CH
3
O
N
H
O
O
N
NH
2
N
N
N
H
3
C
O
O
H
3
C
H
3
C
|
IC50 |
= |
440.0 |
nM |
532.6 |
COC(=O)Nc1ccc(-c2c(OC3CCN(C)CC3)nc3c(-c4ccc(OC)c(OC)c4)cnn3c2N)cc1 |
Homo sapiens |
CHEMBL4605800 |
cell-based format |
CHEMBL4281823 |
OBDepict
CH
3
N
N
N
NH
2
N
O
O
F
F
F
|
IC50 |
= |
470.0 |
nM |
481.48 |
CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL4261444 |
single protein format |
CHEMBL4755698 |
OBDepict
H
2
C
N
O
N
N
N
H
2
N
O
O
|
IC50 |
= |
657.4 |
nM |
405.46 |
C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1 |
Homo sapiens |
CHEMBL4720247 |
single protein format |
CHEMBL1922094 |
OBDepict
O
N
OH
CH
3
H
N
S
CH
3
N
N
N
O
N
N
H
2
N
|
IC50 |
= |
697.0 |
nM |
498.61 |
Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12 |
Homo sapiens |
CHEMBL1925484 |
single protein format |