molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL3936651 |
|
IC50 |
= |
0.13 |
nM |
534.58 |
CCOc1ccc(OC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3861027 |
cell-based format |
CHEMBL377168 |
OBDepict
H
3
C
N
N
N
CH
3
N
OH
O
O
CH
3
H
3
C
|
IC50 |
= |
0.9 |
nM |
354.41 |
CCCc1nn(C)c2c(O)nc(-c3cc(C(C)=O)ccc3OCC)nc12 |
Homo sapiens |
CHEMBL860111 |
single protein format |
CHEMBL4217054 |
OBDepict
CH
3
S
H
N
N
N
N
H
O
N
|
IC50 |
= |
1.2 |
nM |
451.56 |
CCc1ccc([C@@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)s1 |
Homo sapiens |
CHEMBL4198222 |
cell-based format |
CHEMBL4218772 |
OBDepict
CH
3
O
N
H
HO
O
O
N
H
N
S
O
O
|
IC50 |
= |
1.2 |
nM |
491.53 |
COCCNc1cc(O)c2c(=O)c3c(-c4nccs4)[nH]c(Cc4ccc5c(c4)OCO5)c3oc2c1 |
Homo sapiens |
CHEMBL4200912 |
assay format |
CHEMBL209460 |
OBDepict
H
3
C
N
N
N
CH
3
N
OH
O
O
CH
3
N
O
|
IC50 |
= |
1.4 |
nM |
439.52 |
CCCc1nn(C)c2c(O)nc(-c3cc(C(=O)CN4CCOCC4)ccc3OCC)nc12 |
Homo sapiens |
CHEMBL860111 |
single protein format |
CHEMBL4212186 |
OBDepict
H
3
C
N
N
N
CH
3
N
O
H
O
CH
3
S
NH
O
HO
|
IC50 |
= |
1.4 |
nM |
467.55 |
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)nc12 |
Homo sapiens |
CHEMBL4198940 |
single protein format |
CHEMBL4217579 |
OBDepict
CH
3
O
H
N
N
N
N
H
O
N
|
IC50 |
= |
1.5 |
nM |
435.49 |
CCc1ccc([C@@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)o1 |
Homo sapiens |
CHEMBL4198222 |
cell-based format |
CHEMBL4212630 |
OBDepict
H
3
C
O
N
N
N
N
H
O
N
|
IC50 |
= |
2.3 |
nM |
435.49 |
CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)o1 |
Homo sapiens |
CHEMBL4198222 |
cell-based format |
CHEMBL3900593 |
OBDepict
CH
3
O
N
N
H
O
N
N
H
3
C
H
3
C
N
H
O
OH
|
IC50 |
= |
2.6 |
nM |
425.49 |
CCOc1ccc(CC2CC(C(=O)NO)C2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 |
Homo sapiens |
CHEMBL3861027 |
cell-based format |
CHEMBL4218398 |
OBDepict
H
3
C
S
N
N
N
N
H
O
|
IC50 |
= |
3.7 |
nM |
374.47 |
CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1 |
Homo sapiens |
CHEMBL4198222 |
cell-based format |
CHEMBL4208249 |
OBDepict
CH
3
O
H
N
N
N
N
H
O
N
|
IC50 |
= |
3.8 |
nM |
435.49 |
CCc1ccc([C@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)o1 |
Homo sapiens |
CHEMBL4198222 |
cell-based format |
CHEMBL4209716 |
OBDepict
H
3
C
S
N
N
N
N
H
O
N
|
IC50 |
= |
4.8 |
nM |
451.56 |
CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)s1 |
Homo sapiens |
CHEMBL4198222 |
cell-based format |
CHEMBL3401745 |
OBDepict
H
3
C
N
N
N
CH
3
N
O
H
O
S
N
H
O
O
HO
CH
3
|
IC50 |
= |
5.2 |
nM |
491.61 |
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12 |
Homo sapiens |
CHEMBL3405817 |
single protein format |
CHEMBL4204725 |
OBDepict
H
3
C
O
N
N
N
N
H
O
|
IC50 |
= |
6.2 |
nM |
358.4 |
CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)o1 |
Homo sapiens |
CHEMBL4198222 |
cell-based format |
CHEMBL4072903 |
OBDepict
H
3
C
N
O
N
N
H
N
Cl
O
CH
3
|
IC50 |
= |
6.6 |
nM |
406.87 |
CCN1Cc2nc3ccc(C#N)cc3c(NCc3ccc(OC)c(Cl)c3)c2C1=O |
Homo sapiens |
CHEMBL4020496 |
single protein format |
CHEMBL4284224 |
OBDepict
CH
3
O
H
N
N
H
O
N
H
O
CH
3
|
IC50 |
= |
10.0 |
nM |
363.42 |
CCc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC)C(=O)N32)o1 |
Homo sapiens |
CHEMBL4268480 |
cell-based format |
CHEMBL4285199 |
OBDepict
CH
3
N
O
N
O
H
H
S
N
H
3
C
H
|
IC50 |
= |
13.0 |
nM |
365.46 |
CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3sccc3C)N2C1=O |
Homo sapiens |
CHEMBL4268480 |
cell-based format |
CHEMBL4062273 |
OBDepict
CH
3
O
Cl
N
H
N
N
O
H
3
C
N
|
IC50 |
= |
30.1 |
nM |
420.9 |
COc1ccc(CNc2c3c(nc4ccc(C#N)cc24)CCN(C(C)=O)C3)cc1Cl |
Homo sapiens |
CHEMBL4020496 |
single protein format |
CHEMBL4205338 |
OBDepict
CH
3
S
H
N
N
N
N
H
O
N
|
IC50 |
= |
34.1 |
nM |
451.56 |
CCc1ccc([C@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)s1 |
Homo sapiens |
CHEMBL4198222 |
cell-based format |
CHEMBL2180945 |
OBDepict
H
3
C
O
N
N
S
H
N
O
O
N
CH
3
O
CH
3
CH
3
|
IC50 |
= |
45.6 |
nM |
448.59 |
CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1 |
Homo sapiens |
CHEMBL2184506 |
single protein format |
CHEMBL4277243 |
OBDepict
CH
3
S
H
N
N
H
O
N
H
O
CH
3
|
IC50 |
= |
56.0 |
nM |
379.49 |
CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC)C(=O)N32)s1 |
Homo sapiens |
CHEMBL4268480 |
cell-based format |
CHEMBL4292389 |
OBDepict
CH
3
N
O
N
O
H
H
O
N
H
CH
3
|
IC50 |
= |
62.0 |
nM |
349.39 |
CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C)o3)N2C1=O |
Homo sapiens |
CHEMBL4268480 |
cell-based format |
CHEMBL4280648 |
OBDepict
CH
3
N
O
N
O
H
H
S
N
H
H
3
C
|
IC50 |
= |
107.0 |
nM |
407.54 |
CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(CC)s3)N2C1=O |
Homo sapiens |
CHEMBL4268480 |
cell-based format |
CHEMBL4281766 |
OBDepict
CH
3
O
H
N
N
H
O
N
H
O
CH
3
|
IC50 |
= |
127.0 |
nM |
363.42 |
CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC)C(=O)N32)o1 |
Homo sapiens |
CHEMBL4268480 |
cell-based format |
CHEMBL4289471 |
OBDepict
Br
S
H
N
N
H
O
H
N
O
CH
3
|
IC50 |
= |
136.0 |
nM |
430.33 |
CN1CC(=O)N2[C@H](c3ccc(Br)s3)c3[nH]c4ccccc4c3C[C@@H]2C1=O |
Homo sapiens |
CHEMBL4268480 |
cell-based format |
CHEMBL192 |
OBDepict
H
3
C
N
N
N
CH
3
N
O
H
O
S
N
O
O
N
H
3
C
CH
3
|
IC50 |
= |
160.0 |
nM |
474.59 |
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 |
Homo sapiens |
CHEMBL998838 |
single protein format |
CHEMBL210603 |
OBDepict
H
3
C
N
N
N
N
N
OH
O
N
O
CH
3
CH
3
|
IC50 |
= |
183.0 |
nM |
460.54 |
CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(Cc3ccccn3)c(CCC)c2n1 |
Homo sapiens |
CHEMBL860111 |
single protein format |
CHEMBL4287438 |
OBDepict
H
3
C
S
N
N
N
N
H
O
O
O
CH
3
H
3
C
|
IC50 |
= |
253.0 |
nM |
510.62 |
CCc1ccc(C2c3[nH]c4ccccc4c3C(=O)CN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)s1 |
Homo sapiens |
CHEMBL4268480 |
cell-based format |
CHEMBL4292970 |
OBDepict
H
3
C
O
N
N
N
N
H
O
O
O
CH
3
H
3
C
|
IC50 |
= |
288.0 |
nM |
494.55 |
CCc1ccc(C2c3[nH]c4ccccc4c3C(=O)CN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)o1 |
Homo sapiens |
CHEMBL4268480 |
cell-based format |
CHEMBL209157 |
OBDepict
H
3
C
O
O
N
N
N
S
H
N
O
O
N
H
3
C
O
N
N
H
3
C
N
|
IC50 |
= |
386.0 |
nM |
582.69 |
CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[nH]c(=O)c2nn1Cc1ccccn1 |
Homo sapiens |
CHEMBL860111 |
single protein format |
CHEMBL1463540 |
OBDepict
Cl
N
O
N
S
N
N
|
IC50 |
= |
460.0 |
nM |
370.87 |
O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCCC3 |
Homo sapiens |
CHEMBL4011527 |
cell-based format |
CHEMBL210930 |
OBDepict
CH
3
O
N
N
N
O
CH
3
HO
N
N
H
3
C
N
CH
3
|
IC50 |
= |
840.0 |
nM |
438.53 |
CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CN(CC)C3)c(CC)c2n1 |
Homo sapiens |
CHEMBL860111 |
single protein format |