molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4094513 |
|
IC50 |
= |
1.2 |
nM |
306.86 |
CN(CCN)Cc1ccccc1Sc1ccccc1Cl |
Homo sapiens |
CHEMBL4026504 |
single protein format |
CHEMBL3589043 |
OBDepict
H
3
C
NH
N
H
3
C
N
N
H
O
N
O
H
3
C
CH
3
|
IC50 |
= |
2.0 |
nM |
407.52 |
CNCCN(C)Cc1n[nH]cc1-c1ccc(Oc2cccc(C(=O)N(C)C)c2)cc1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3589029 |
OBDepict
NH
2
N
H
3
C
N
N
H
O
|
IC50 |
= |
2.0 |
nM |
322.41 |
CN(CCN)Cc1cn[nH]c1-c1ccc(Oc2ccccc2)cc1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3589042 |
OBDepict
H
3
C
NH
N
H
3
C
N
N
H
O
N
O
H
3
C
CH
3
|
IC50 |
= |
3.0 |
nM |
407.52 |
CNCCN(C)Cc1c[nH]nc1-c1ccc(Oc2cccc(C(=O)N(C)C)c2)cc1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3901808 |
OBDepict
NH
2
N
CH
3
N
H
O
H
3
C
CH
3
|
IC50 |
= |
4.0 |
nM |
287.41 |
CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1 |
Homo sapiens |
CHEMBL3859040 |
single protein format |
CHEMBL3590417 |
OBDepict
CH
3
HN
N
CH
3
N
N
H
O
N
H
O
CH
3
|
IC50 |
= |
5.0 |
nM |
393.49 |
CNCCN(C)Cc1n[nH]cc1-c1ccc(Oc2ccccc2C(=O)NC)cc1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3589026 |
OBDepict
NH
2
N
CH
3
N
N
H
O
CH
3
H
3
C
|
IC50 |
= |
7.0 |
nM |
288.4 |
CC(C)Oc1ccc(-c2[nH]ncc2CN(C)CCN)cc1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3589030 |
OBDepict
NH
2
N
CH
3
N
N
H
Cl
O
CH
3
H
3
C
|
IC50 |
= |
8.0 |
nM |
322.84 |
CC(C)Oc1ccc(-c2[nH]ncc2CN(C)CCN)cc1Cl |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3589031 |
OBDepict
CH
3
HN
N
CH
3
N
N
H
Cl
O
CH
3
H
3
C
|
IC50 |
= |
10.0 |
nM |
336.87 |
CNCCN(C)Cc1cn[nH]c1-c1ccc(OC(C)C)c(Cl)c1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3589028 |
OBDepict
NH
2
N
CH
3
N
N
H
CH
3
H
3
C
|
IC50 |
= |
10.0 |
nM |
286.42 |
CC(C)Cc1ccc(-c2[nH]ncc2CN(C)CCN)cc1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3589039 |
OBDepict
CH
3
NH
N
H
3
C
N
N
H
O
H
H
O
O
|
IC50 |
= |
10.0 |
nM |
442.6 |
CNCCN(C)Cc1c[nH]nc1-c1ccc(O[C@H]2C[C@H](OCCC3CCOCC3)C2)cc1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3589027 |
OBDepict
CH
3
HN
N
CH
3
N
N
H
O
H
3
C
CH
3
|
IC50 |
= |
11.0 |
nM |
302.42 |
CNCCN(C)Cc1cn[nH]c1-c1ccc(OC(C)C)cc1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3589912 |
OBDepict
H
2
N
N
CH
3
N
N
H
F
|
IC50 |
= |
11.0 |
nM |
248.31 |
CN(CCN)Cc1cn[nH]c1-c1ccc(F)cc1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3589040 |
OBDepict
H
2
N
N
CH
3
N
N
H
O
N
O
|
IC50 |
= |
13.0 |
nM |
373.5 |
CN(CCN)Cc1c[nH]nc1-c1ccc(OCCCN2CCOCC2)cc1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL4463793 |
OBDepict
NH
2
N
CH
3
N
H
NH
O
H
2
C
|
Ki |
= |
16.0 |
nM |
298.39 |
C=CC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1 |
Homo sapiens |
CHEMBL4346579 |
single protein format |
CHEMBL4463793 |
OBDepict
NH
2
N
CH
3
N
H
NH
O
H
2
C
|
IC50 |
= |
18.0 |
nM |
298.39 |
C=CC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1 |
Homo sapiens |
CHEMBL4346578 |
single protein format |
CHEMBL3589041 |
OBDepict
H
2
N
N
CH
3
N
N
H
N
N
O
|
IC50 |
= |
20.0 |
nM |
432.57 |
CN(CCN)Cc1c[nH]nc1-c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3589032 |
OBDepict
CH
3
HN
N
CH
3
N
N
CH
3
Cl
O
CH
3
H
3
C
|
IC50 |
= |
23.0 |
nM |
350.89 |
CNCCN(C)Cc1cnn(C)c1-c1ccc(OC(C)C)c(Cl)c1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3906680 |
OBDepict
CH
3
HN
N
O
Br
|
IC50 |
= |
25.0 |
nM |
327.27 |
CNCCN1CCC(OCc2ccccc2Br)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3956007 |
OBDepict
H
3
C
NH
N
O
N
N
H
3
C
H
3
C
|
IC50 |
= |
25.0 |
nM |
342.49 |
CNCCN1CCC(OCc2ccc(-n3nc(C)cc3C)cc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3589913 |
OBDepict
H
3
C
NH
N
H
3
C
N
N
H
O
CH
3
|
IC50 |
= |
25.0 |
nM |
288.4 |
CCOc1ccc(-c2[nH]ncc2CN(C)CCNC)cc1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3589033 |
OBDepict
H
3
C
NH
N
H
3
C
N
N
H
O
OH
CH
3
|
IC50 |
= |
25.0 |
nM |
332.45 |
CCC(CO)Oc1ccc(-c2[nH]ncc2CN(C)CCNC)cc1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3984626 |
OBDepict
CH
3
NH
N
O
O
Cl
Cl
|
IC50 |
= |
26.0 |
nM |
409.36 |
CNCCN1CCC(OCc2ccc(Oc3cccc(Cl)c3Cl)cc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3957029 |
OBDepict
CH
3
NH
N
O
|
IC50 |
= |
27.0 |
nM |
324.47 |
CNCCN1CCC(OCc2ccc(-c3ccccc3)cc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL4544587 |
OBDepict
NH
2
N
CH
3
N
H
NH
O
H
3
C
|
IC50 |
= |
28.0 |
nM |
300.41 |
CCC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1 |
Homo sapiens |
CHEMBL4346578 |
single protein format |
CHEMBL3939593 |
OBDepict
CH
3
NH
N
O
|
IC50 |
= |
28.0 |
nM |
330.52 |
CNCCN1CCC(OCc2ccc(C3CCCCC3)cc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3970878 |
OBDepict
CH
3
N
H
N
O
|
IC50 |
= |
30.0 |
nM |
324.47 |
CNCCN1CCC(OCc2cccc(-c3ccccc3)c2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3952337 |
OBDepict
CH
3
HN
N
O
Cl
|
IC50 |
= |
30.0 |
nM |
282.82 |
CNCCN1CCC(OCc2ccccc2Cl)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3589034 |
OBDepict
CH
3
HN
N
CH
3
N
N
H
O
CH
3
H
3
C
HO
|
IC50 |
= |
32.0 |
nM |
346.48 |
CNCCN(C)Cc1cn[nH]c1-c1ccc(OC(CO)C(C)C)cc1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3924657 |
OBDepict
CH
3
NH
N
O
F
|
IC50 |
= |
38.0 |
nM |
266.36 |
CNCCN1CCC(OCc2ccc(F)cc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3943629 |
OBDepict
CH
3
NH
N
O
Cl
|
IC50 |
= |
40.0 |
nM |
282.82 |
CNCCN1CCC(OCc2ccc(Cl)cc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3938938 |
OBDepict
CH
3
NH
N
O
Br
|
IC50 |
= |
44.0 |
nM |
327.27 |
CNCCN1CCC(OCc2ccc(Br)cc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3929454 |
OBDepict
CH
3
NH
N
O
O
F
F
F
|
IC50 |
= |
46.0 |
nM |
332.37 |
CNCCN1CCC(OCc2ccc(OC(F)(F)F)cc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3928539 |
OBDepict
CH
3
HN
N
O
F
|
IC50 |
= |
47.0 |
nM |
266.36 |
CNCCN1CCC(OCc2ccccc2F)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3930600 |
OBDepict
CH
3
NH
N
O
O
F
F
F
|
IC50 |
= |
48.0 |
nM |
346.39 |
CNCCN1CCC(OCc2ccc(OCC(F)(F)F)cc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3948358 |
OBDepict
CH
3
NH
N
O
|
IC50 |
= |
48.0 |
nM |
324.47 |
CNCCN1CCC(OCc2ccccc2-c2ccccc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3983725 |
OBDepict
CH
3
HN
N
O
Br
|
IC50 |
= |
53.0 |
nM |
327.27 |
CNCCN1CCC(OCc2cccc(Br)c2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3955728 |
OBDepict
CH
3
HN
N
O
F
|
IC50 |
= |
56.0 |
nM |
266.36 |
CNCCN1CCC(OCc2cccc(F)c2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3892699 |
OBDepict
CH
3
NH
N
|
IC50 |
= |
56.0 |
nM |
246.4 |
CNCCN1CCC(CCc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3925764 |
OBDepict
CH
3
HN
N
O
F
F
F
|
IC50 |
= |
64.0 |
nM |
316.37 |
CNCCN1CCC(OCc2ccccc2C(F)(F)F)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL4068717 |
OBDepict
H
3
C
N
H
N
NH
|
IC50 |
= |
67.0 |
nM |
295.43 |
CNCCN1CC(NCc2cccc(-c3ccccc3)c2)C1 |
Homo sapiens |
CHEMBL3994767 |
single protein format |
CHEMBL3911620 |
OBDepict
CH
3
HN
N
O
CH
3
CH
3
CH
3
|
IC50 |
= |
67.0 |
nM |
318.51 |
CCC(C)(C)c1ccc(COC2CCN(CCNC)CC2)cc1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3969797 |
OBDepict
CH
3
N
H
N
|
IC50 |
= |
70.0 |
nM |
218.34 |
CNCCN1CCC(Cc2ccccc2)C1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3902609 |
OBDepict
CH
3
NH
N
O
H
3
C
CH
3
|
IC50 |
= |
72.0 |
nM |
304.48 |
CNCCN1CCC(OCc2ccc(CC(C)C)cc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3915667 |
OBDepict
CH
3
HN
N
O
Cl
|
IC50 |
= |
78.0 |
nM |
282.82 |
CNCCN1CCC(OCc2cccc(Cl)c2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3889478 |
OBDepict
CH
3
NH
N
O
|
IC50 |
= |
90.0 |
nM |
234.34 |
CNCCN1CCC(Oc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3981736 |
OBDepict
CH
3
NH
N
O
|
IC50 |
= |
92.0 |
nM |
248.37 |
CNCCN1CCC(COc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL4071435 |
OBDepict
H
3
C
NH
N
N
H
F
|
IC50 |
= |
101.0 |
nM |
237.32 |
CNCCN1CC(NCc2cccc(F)c2)C1 |
Homo sapiens |
CHEMBL3994767 |
single protein format |
CHEMBL3910681 |
OBDepict
CH
3
NH
N
O
O
|
IC50 |
= |
107.0 |
nM |
262.35 |
CNCCN1CCC(OC(=O)c2ccccc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3964631 |
OBDepict
CH
3
NH
N
N
H
|
IC50 |
= |
116.0 |
nM |
247.39 |
CNCCN1CCC(CNc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3960002 |
OBDepict
CH
3
NH
N
O
F
F
F
|
IC50 |
= |
117.0 |
nM |
316.37 |
CNCCN1CCC(OCc2cccc(C(F)(F)F)c2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL4096482 |
OBDepict
CH
3
N
H
N
HN
|
IC50 |
= |
120.0 |
nM |
323.48 |
CNCCN1CCC(NCc2cccc(-c3ccccc3)c2)CC1 |
Homo sapiens |
CHEMBL3994767 |
single protein format |
CHEMBL3961070 |
OBDepict
CH
3
NH
N
N
H
O
|
IC50 |
= |
129.0 |
nM |
261.37 |
CNCCN1CCC(NC(=O)c2ccccc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL4098465 |
OBDepict
H
3
C
NH
N
N
H
Cl
|
IC50 |
= |
133.0 |
nM |
253.78 |
CNCCN1CC(NCc2cccc(Cl)c2)C1 |
Homo sapiens |
CHEMBL3994767 |
single protein format |
CHEMBL3890919 |
OBDepict
CH
3
NH
N
O
F
F
F
|
IC50 |
= |
144.0 |
nM |
316.37 |
CNCCN1CCC(OCc2ccc(C(F)(F)F)cc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3936550 |
OBDepict
CH
3
NH
N
|
IC50 |
= |
170.0 |
nM |
232.37 |
CNCCN1CCC(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3924501 |
OBDepict
CH
3
NH
N
N
H
|
IC50 |
= |
186.0 |
nM |
233.36 |
CNCCN1CCC(Nc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3780926 |
OBDepict
NH
2
N
|
IC50 |
= |
230.0 |
nM |
218.34 |
NCCN1CCC(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3784078 |
cell-based format |
CHEMBL4081966 |
OBDepict
H
3
C
NH
N
N
H
Br
|
IC50 |
= |
249.0 |
nM |
298.23 |
CNCCN1CC(NCc2cccc(Br)c2)C1 |
Homo sapiens |
CHEMBL3994767 |
single protein format |
CHEMBL3925616 |
OBDepict
CH
3
N
H
N
|
IC50 |
= |
290.0 |
nM |
232.37 |
CNCCN1CCCC(Cc2ccccc2)C1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3589035 |
OBDepict
H
2
N
N
H
3
C
N
N
H
Cl
O
F
F
F
CH
3
H
3
C
|
IC50 |
= |
320.0 |
nM |
390.84 |
CC(C)Oc1c(Cl)cc(-c2c[nH]nc2CN(C)CCN)cc1C(F)(F)F |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL3589036 |
OBDepict
CH
3
N
H
N
H
3
C
N
N
H
O
F
F
F
|
IC50 |
= |
327.0 |
nM |
432.49 |
CNCCN(C)Cc1cn[nH]c1-c1cc(OCCc2ccccc2)cc(C(F)(F)F)c1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL4519457 |
OBDepict
Cl
O
Cl
N
H
O
NH
2
CH
3
H
ClH
|
IC50 |
= |
400.0 |
nM |
375.68 |
C[C@H](N)C(=O)NCc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1.Cl |
Homo sapiens |
CHEMBL4426987 |
single protein format |
CHEMBL4089823 |
OBDepict
H
3
C
N
H
N
NH
O
F
F
F
|
IC50 |
= |
434.0 |
nM |
303.33 |
CNCCN1CC(NCc2cccc(OC(F)(F)F)c2)C1 |
Homo sapiens |
CHEMBL3994767 |
single protein format |
CHEMBL3589037 |
OBDepict
CH
3
N
H
N
H
3
C
N
N
H
O
F
F
F
|
IC50 |
= |
461.0 |
nM |
438.54 |
CNCCN(C)Cc1cn[nH]c1-c1cc(OCCC2CCCCC2)cc(C(F)(F)F)c1 |
Homo sapiens |
CHEMBL3591482 |
cell-based format |
CHEMBL4060061 |
OBDepict
H
3
C
N
H
N
NH
F
F
F
|
IC50 |
= |
469.0 |
nM |
287.33 |
CNCCN1CC(NCc2cccc(C(F)(F)F)c2)C1 |
Homo sapiens |
CHEMBL3994767 |
single protein format |
CHEMBL3952189 |
OBDepict
CH
3
N
H
N
OH
|
IC50 |
= |
469.0 |
nM |
248.37 |
CNCCN1CCC(C(O)c2ccccc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3907621 |
OBDepict
CH
3
NH
N
S
|
IC50 |
= |
488.0 |
nM |
250.41 |
CNCCN1CCC(Sc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3972730 |
OBDepict
CH
3
N
H
N
O
O
|
IC50 |
= |
515.0 |
nM |
276.38 |
CNCCN1CCC(COC(=O)c2ccccc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL4469882 |
OBDepict
Cl
O
Cl
NH
O
NH
2
H
3
C
H
ClH
|
IC50 |
= |
700.0 |
nM |
375.68 |
C[C@H](N)C(=O)NCc1ccc(Oc2cccc(Cl)c2Cl)cc1.Cl |
Homo sapiens |
CHEMBL4426987 |
single protein format |
CHEMBL4458225 |
OBDepict
O
N
H
NH
2
CH
3
H
O
ClH
|
IC50 |
= |
800.0 |
nM |
356.85 |
C[C@H](N)C(=O)NCc1ccc(Oc2cccc3ccccc23)cc1.Cl |
Homo sapiens |
CHEMBL4426987 |
single protein format |
CHEMBL3986367 |
OBDepict
CH
3
N
H
N
|
IC50 |
= |
830.0 |
nM |
246.4 |
CCNCCN1CCC(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3859043 |
assay format |
CHEMBL3961701 |
OBDepict
CH
3
NH
N
O
|
IC50 |
= |
970.0 |
nM |
248.37 |
CNCCN1CCC(OCc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3859098 |
cell-based format |