molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4073178 |
|
IC50 |
= |
16.0 |
nM |
498.59 |
C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4cccc(OC)c4)ncn3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4461619 |
OBDepict
CH
3
N
CH
3
O
N
N
H
N
S
O
O
H
3
C
N
N
|
IC50 |
= |
30.0 |
nM |
458.59 |
CN(C)CCCOc1ccc(-c2cc(NCCCn3cccn3)nc(S(C)(=O)=O)n2)cc1 |
Homo sapiens |
CHEMBL4823119 |
single protein format |
CHEMBL4075584 |
OBDepict
H
2
C
N
O
N
N
O
H
CH
3
N
N
N
F
|
IC50 |
= |
44.0 |
nM |
486.55 |
C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccccc4F)ncn3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4077439 |
OBDepict
H
2
C
N
O
N
N
O
H
CH
3
N
N
N
O
H
3
C
|
IC50 |
= |
45.0 |
nM |
498.59 |
C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccccc4OC)ncn3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4076944 |
OBDepict
CH
2
N
O
N
N
O
H
CH
3
N
N
N
O
|
IC50 |
= |
45.0 |
nM |
458.52 |
C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccco4)ncn3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4104121 |
OBDepict
H
2
C
N
O
N
N
O
H
CH
3
N
N
N
CH
3
|
IC50 |
= |
46.0 |
nM |
482.59 |
C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccccc4C)ncn3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL3785432 |
OBDepict
H
3
C
S
O
O
N
N
HN
N
CH
3
CH
3
N
H
H
3
C
H
3
C
|
IC50 |
= |
47.0 |
nM |
495.69 |
CCCS(=O)(=O)c1nc(NC2CC2)cc(-c2ccc3c(ccn3C3CC(C)(C)NC(C)(C)C3)c2)n1 |
Homo sapiens |
CHEMBL3790854 |
single protein format |
CHEMBL4088221 |
OBDepict
H
2
C
N
O
N
N
O
H
CH
3
N
N
N
H
3
C
|
IC50 |
= |
52.0 |
nM |
446.56 |
C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C4CC4)nc(C)n3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4062038 |
OBDepict
CH
2
N
O
N
N
O
H
CH
3
N
N
N
CH
3
H
3
C
CH
3
|
IC50 |
= |
55.0 |
nM |
448.57 |
C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C(C)(C)C)ncn3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4062597 |
OBDepict
CH
2
N
O
N
N
O
H
CH
3
N
N
N
N
N
|
IC50 |
= |
59.0 |
nM |
458.53 |
C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-n4cccn4)ncn3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4081975 |
OBDepict
CH
2
N
O
N
N
O
H
CH
3
N
N
O
N
CH
3
CH
3
|
IC50 |
= |
71.0 |
nM |
436.52 |
C=CCn1cc(C(=O)N(C)C2CCN(c3cc(OC)nc(C)n3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL3133807 |
OBDepict
CH
3
O
NH
O
N
N
N
N
H
3
C
HN
H
3
C
S
O
O
H
3
C
|
IC50 |
= |
79.3 |
nM |
404.45 |
CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12 |
Homo sapiens |
CHEMBL4650014 |
single protein format |
CHEMBL4093696 |
OBDepict
H
2
C
N
O
N
N
O
H
CH
3
N
N
N
|
IC50 |
= |
83.0 |
nM |
432.53 |
C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C4CC4)ncn3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4076384 |
OBDepict
CH
2
N
O
N
N
O
H
CH
3
N
N
CH
3
N
CH
3
|
IC50 |
= |
93.0 |
nM |
420.52 |
C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C)nc(C)n3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4076381 |
OBDepict
CH
2
N
O
N
N
O
H
CH
3
N
N
N
O
CH
3
|
IC50 |
= |
130.0 |
nM |
422.49 |
C=CCn1cc(C(=O)N(C)C2CCN(c3cc(OC)ncn3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4460783 |
OBDepict
CH
2
N
O
N
H
N
O
H
3
C
CH
3
|
IC50 |
= |
170.0 |
nM |
321.38 |
C=CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4425853 |
single protein format |
CHEMBL4077529 |
OBDepict
CH
2
N
O
N
N
O
H
CH
3
H
3
C
N
CH
3
H
|
IC50 |
= |
190.0 |
nM |
432.57 |
C=CCn1cc(C(=O)N(C)C2CCN([C@@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL3769507 |
OBDepict
CH
3
N
O
S
N
H
NH
F
F
F
S
O
O
|
IC50 |
= |
195.6 |
nM |
497.56 |
CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O |
Homo sapiens |
CHEMBL4650015 |
single protein format |
CHEMBL4078864 |
OBDepict
CH
2
N
O
N
N
O
H
CH
3
H
3
C
N
CH
3
H
|
IC50 |
= |
200.0 |
nM |
432.57 |
C=CCn1cc(C(=O)N(C)C2CCN([C@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4068293 |
OBDepict
CH
2
N
O
N
N
O
H
CH
3
N
N
N
F
F
F
|
IC50 |
= |
200.0 |
nM |
460.46 |
C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C(F)(F)F)ncn3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4455513 |
OBDepict
CH
2
N
O
N
H
N
N
N
O
CH
3
O
|
IC50 |
= |
230.0 |
nM |
431.5 |
C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3c(c2)ncn3C)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4310226 |
single protein format |
CHEMBL4436408 |
OBDepict
H
3
C
N
CH
3
O
N
CH
3
N
O
H
|
IC50 |
= |
240.0 |
nM |
295.34 |
CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1 |
Homo sapiens |
CHEMBL4310226 |
single protein format |
CHEMBL4077036 |
OBDepict
H
2
C
N
O
N
N
O
H
CH
3
N
N
N
|
IC50 |
= |
240.0 |
nM |
392.46 |
C=CCn1cc(C(=O)N(C)C2CCN(c3ccncn3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4061800 |
OBDepict
CH
3
N
O
N
N
CH
3
N
O
H
CH
3
|
IC50 |
= |
330.0 |
nM |
392.5 |
CC(c1ccccc1)N1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1 |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4448723 |
OBDepict
CH
2
N
O
N
H
N
N
O
O
|
IC50 |
= |
350.0 |
nM |
402.45 |
C=CCCn1cc(-c2cc(C#N)cc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4310226 |
single protein format |
CHEMBL4513694 |
OBDepict
CH
2
N
O
N
H
N
N
O
N
CH
3
O
|
IC50 |
= |
360.0 |
nM |
431.5 |
C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3ncn(C)c3c2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4310226 |
single protein format |
CHEMBL4061901 |
OBDepict
CH
3
N
CH
3
N
CH
3
O
N
CH
3
N
O
H
|
IC50 |
= |
500.0 |
nM |
330.43 |
CC(C)N1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1 |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4089866 |
OBDepict
H
2
C
N
O
N
N
O
H
H
3
C
N
CH
3
|
IC50 |
= |
500.0 |
nM |
418.54 |
C=CCn1cc(C(=O)N(C)C2CCN(C(C)c3ccccc3)CC2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4572531 |
OBDepict
CH
2
N
O
N
H
N
O
N
CH
3
|
IC50 |
= |
550.0 |
nM |
390.49 |
C=CCCn1cc(-c2cccc(C(=O)N3CCN(C)CC3)c2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4310226 |
single protein format |
CHEMBL4440829 |
OBDepict
CH
2
N
O
N
H
N
O
N
O
CH
3
O
|
IC50 |
= |
590.0 |
nM |
422.49 |
C=CCCn1cc(-c2cnc(OCC)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4310226 |
single protein format |
CHEMBL4453202 |
OBDepict
CH
2
N
O
N
H
N
N
O
N
H
3
C
O
|
IC50 |
= |
590.0 |
nM |
445.52 |
C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3ncn(CC)c3c2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4310226 |
single protein format |
CHEMBL4586175 |
OBDepict
CH
2
N
O
N
H
O
N
O
F
F
O
|
IC50 |
= |
700.0 |
nM |
443.45 |
C=CCCn1cc(-c2cc(OC(F)F)cc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4310226 |
single protein format |
CHEMBL4088418 |
OBDepict
CH
3
N
O
N
N
CH
3
N
CH
3
O
H
|
IC50 |
= |
780.0 |
nM |
302.38 |
CN1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1 |
Homo sapiens |
CHEMBL4058265 |
cell-based format |
CHEMBL4468549 |
OBDepict
CH
2
N
O
N
H
N
N
O
N
H
O
|
IC50 |
= |
820.0 |
nM |
417.47 |
C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3nc[nH]c3c2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4310226 |
single protein format |
CHEMBL4459431 |
OBDepict
CH
2
N
O
N
H
N
N
O
O
|
IC50 |
= |
830.0 |
nM |
378.43 |
C=CCCn1cc(-c2cncc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4310226 |
single protein format |
CHEMBL4566599 |
OBDepict
CH
2
N
O
N
H
N
O
N
O
H
3
C
O
|
IC50 |
= |
1000.0 |
nM |
408.46 |
C=CCCn1cc(-c2cnc(OC)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O |
Homo sapiens |
CHEMBL4310226 |
single protein format |