molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4860979 |
|
IC50 |
= |
-3900.0 |
nM |
466.54 |
CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1 |
Homo sapiens |
CHEMBL4804379 |
cell-based format |
CHEMBL4461851 |
OBDepict
N
N
N
H
N
HN
H
N
O
H
H
2
N
H
CH
3
|
IC50 |
= |
0.49 |
nM |
389.46 |
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)c3cn[nH]c(=O)c23)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL388978 |
OBDepict
CH
3
HN
H
H
O
H
O
N
H
3
C
H
3
C
N
O
N
H
|
IC50 |
= |
1.8 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL3820486 |
single protein format |
CHEMBL3128069 |
OBDepict
HO
OH
CH
3
N
S
CH
3
N
O
H
2
N
CH
3
H
N
F
N
N
|
IC50 |
= |
2.0 |
nM |
470.53 |
Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1 |
Homo sapiens |
CHEMBL3129261 |
single protein format |
CHEMBL4457164 |
OBDepict
N
N
NH
O
H
2
N
HN
H
H
NH
2
H
3
C
|
IC50 |
= |
2.6 |
nM |
364.45 |
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)cc2C(N)=O)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL4456804 |
OBDepict
CH
3
NH
N
N
H
O
N
Br
N
H
H
H
NH
2
|
IC50 |
= |
2.7 |
nM |
443.35 |
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(Br)c3cn[nH]c(=O)c23)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL3286830 |
OBDepict
N
N
H
3
C
N
N
N
O
CH
3
NH
2
O
H
CH
3
F
|
IC50 |
= |
3.3 |
nM |
406.42 |
C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 |
Homo sapiens |
CHEMBL3293403 |
single protein format |
CHEMBL4524587 |
OBDepict
H
2
N
N
H
N
Cl
HN
N
O
N
H
CH
3
|
IC50 |
= |
4.7 |
nM |
398.9 |
Cc1cccc(Nc2nc(NC3CCCCC3N)c(Cl)c3cn[nH]c(=O)c23)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL4557212 |
OBDepict
CH
3
NH
N
N
H
O
N
N
H
H
H
NH
2
|
IC50 |
= |
10.0 |
nM |
364.45 |
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)cc3cn[nH]c(=O)c23)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL4455220 |
OBDepict
H
2
N
N
H
N
HN
N
N
O
H
CH
3
|
IC50 |
= |
14.0 |
nM |
364.45 |
Cc1cccc(Nc2nc(NC3CCCCC3N)cc3cn[nH]c(=O)c23)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL4548027 |
OBDepict
CH
3
NH
N
HN
O
NH
2
Cl
H
H
H
2
N
|
IC50 |
= |
25.0 |
nM |
373.89 |
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(Cl)cc2C(N)=O)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL4564799 |
OBDepict
H
2
N
N
H
N
HN
N
O
H
CH
3
|
IC50 |
= |
31.0 |
nM |
363.47 |
Cc1cccc(Nc2nc(NC3CCCCC3N)cc3cc[nH]c(=O)c23)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL3979920 |
OBDepict
H
3
C
N
N
N
N
H
O
NH
F
H
H
NH
2
|
IC50 |
= |
51.0 |
nM |
344.39 |
Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1 |
Homo sapiens |
CHEMBL3869729 |
assay format |
CHEMBL4470327 |
OBDepict
N
N
NH
O
H
2
N
HN
H
H
NH
2
H
3
C
|
IC50 |
= |
57.0 |
nM |
364.45 |
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@H]3N)c(C#N)cc2C(N)=O)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL2064666 |
OBDepict
CH
3
O
HN
N
N
H
N
HN
Cl
H
O
H
H
O
H
2
N
H
|
IC50 |
= |
85.0 |
nM |
539.08 |
COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 |
Homo sapiens |
CHEMBL2067590 |
single protein format |
CHEMBL4475591 |
OBDepict
H
2
N
N
H
N
HN
HN
O
CH
3
|
IC50 |
= |
210.0 |
nM |
365.48 |
Cc1cccc(Nc2nc(NC3CCCCC3N)cc3c2C(=O)NCC3)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL4456510 |
OBDepict
N
N
H
N
O
NH
2
HN
CH
3
|
IC50 |
= |
410.0 |
nM |
349.44 |
Cc1cccc(Nc2nc(NC3CCCCC3)c(C#N)cc2C(N)=O)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL4531557 |
OBDepict
N
N
NH
O
H
2
N
HN
H
H
NH
2
H
3
C
|
IC50 |
= |
440.0 |
nM |
364.45 |
Cc1cccc(Nc2nc(N[C@H]3CCCC[C@@H]3N)c(C#N)cc2C(N)=O)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL4552333 |
OBDepict
N
N
NH
O
H
2
N
N
H
H
H
NH
O
CH
3
CH
3
|
IC50 |
= |
440.0 |
nM |
406.49 |
CC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Nc2cccc(C)c2)c(C(N)=O)cc1C#N |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL4548125 |
OBDepict
N
N
HN
NH
N
O
H
H
3
C
CH
3
H
H
2
N
CH
3
|
IC50 |
= |
460.0 |
nM |
392.51 |
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)cc2C(=O)N(C)C)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL4553573 |
OBDepict
H
2
N
N
H
N
HN
O
NH
2
CH
3
|
IC50 |
= |
480.0 |
nM |
339.44 |
Cc1cccc(Nc2nc(NC3CCCCC3N)ccc2C(N)=O)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |
CHEMBL288441 |
OBDepict
CH
3
O
O
N
N
H
N
N
Cl
O
H
3
C
Cl
N
CH
3
|
IC50 |
= |
490.0 |
nM |
530.46 |
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl |
Homo sapiens |
CHEMBL1244349 |
single protein format |
CHEMBL4517783 |
OBDepict
CH
3
N
H
N
HN
O
H
2
N
H
H
H
2
N
|
IC50 |
= |
510.0 |
nM |
415.54 |
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(-c3ccccc3)cc2C(N)=O)c1 |
Homo sapiens |
CHEMBL4305534 |
assay format |