molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL3775251 |
|
IC50 |
= |
7.9 |
nM |
558.66 |
CCCOc1cc(OCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1 |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL3775901 |
OBDepict
NH
2
O
O
O
CH
3
HN
N
S
CH
3
N
O
O
N
N
H
3
C
O
H
3
C
|
IC50 |
= |
10.0 |
nM |
586.72 |
CCCOc1cc(OCCCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1 |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL3775348 |
OBDepict
NH
2
O
O
O
CH
3
HN
N
S
N
CH
3
O
O
N
N
H
3
C
H
3
C
O
|
IC50 |
= |
11.0 |
nM |
572.69 |
CCCOc1cc(OCCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1 |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL3775853 |
OBDepict
CH
3
O
O
HN
N
S
N
CH
3
O
O
O
O
H
3
C
H
3
C
H
3
C
O
|
IC50 |
= |
43.0 |
nM |
527.6 |
CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL3775073 |
OBDepict
CH
3
O
O
HN
N
S
N
CH
3
O
O
N
N
H
3
C
H
3
C
H
3
C
O
|
IC50 |
= |
53.0 |
nM |
485.57 |
CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1 |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL3774507 |
OBDepict
CH
3
H
3
C
O
O
NH
N
S
N
H
3
C
O
O
N
N
CH
3
CH
3
H
3
C
O
|
IC50 |
= |
57.0 |
nM |
499.59 |
Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC(C)C)c2)n(C)c(=O)n3C)cn1C |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL3774770 |
OBDepict
OH
O
O
O
CH
3
HN
N
S
CH
3
N
O
O
N
N
H
3
C
O
H
3
C
|
IC50 |
= |
60.0 |
nM |
587.7 |
CCCOc1cc(OCCCCCCO)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1 |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL3775689 |
OBDepict
H
3
C
N
N
S
N
H
O
O
O
N
N
H
3
C
CH
3
O
O
O
|
IC50 |
= |
100.0 |
nM |
513.58 |
Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC4CCOC4)c2)n(C)c(=O)n3C)c1 |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL3775132 |
OBDepict
CH
3
H
3
C
O
O
NH
N
S
N
H
3
C
O
O
H
3
C
O
|
IC50 |
= |
110.0 |
nM |
445.54 |
CC(C)COc1cccc(Oc2cc3c(cc2NS(=O)(=O)C2CC2)n(C)c(=O)n3C)c1 |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL3774529 |
OBDepict
CH
3
O
O
O
HN
N
S
N
CH
3
O
O
N
N
H
3
C
H
3
C
H
3
C
O
|
IC50 |
= |
130.0 |
nM |
515.59 |
COCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1 |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL4572394 |
OBDepict
O
N
|
IC50 |
= |
133.4 |
nM |
175.23 |
O=Cc1ccc(N2CCCC2)cc1 |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL18620 |
OBDepict
O
|
IC50 |
= |
135.8 |
nM |
84.12 |
O=C1CCCC1 |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL3775263 |
OBDepict
H
3
C
O
O
S
H
3
C
HN
O
O
O
N
N
CH
3
CH
3
O
O
|
IC50 |
= |
140.0 |
nM |
575.64 |
COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cc1OC |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL4467793 |
OBDepict
O
N
H
CH
3
|
IC50 |
= |
156.6 |
nM |
159.19 |
Cc1cccc2c(C=O)c[nH]c12 |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL3774452 |
OBDepict
CH
3
O
O
HN
N
S
N
CH
3
O
O
N
N
H
3
C
H
3
C
H
3
C
O
|
IC50 |
= |
160.0 |
nM |
499.59 |
CCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1 |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL13883 |
OBDepict
CH
3
O
HO
O
|
IC50 |
= |
162.0 |
nM |
152.15 |
COc1cc(C=O)ccc1O |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL4592980 |
OBDepict
O
O
OH
|
IC50 |
= |
164.8 |
nM |
226.23 |
O=Cc1cccc(-c2ccc(C(=O)O)cc2)c1 |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL18737 |
OBDepict
O
|
IC50 |
= |
166.3 |
nM |
126.2 |
O=C1CCCCCCC1 |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL3774653 |
OBDepict
CH
3
O
O
HN
N
S
N
CH
3
O
O
N
N
H
3
C
H
3
C
H
3
C
O
|
IC50 |
= |
180.0 |
nM |
471.54 |
CCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1 |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL2229659 |
OBDepict
O
N
CH
3
|
IC50 |
= |
180.2 |
nM |
109.13 |
Cn1cccc1C=O |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL350966 |
OBDepict
CH
3
O
HO
O
|
IC50 |
= |
219.7 |
nM |
152.15 |
COc1ccc(C=O)c(O)c1 |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL3775286 |
OBDepict
H
3
C
N
N
S
N
H
O
O
O
N
N
H
3
C
CH
3
O
O
|
IC50 |
= |
220.0 |
nM |
519.58 |
Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)c1 |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL108925 |
OBDepict
O
OH
|
IC50 |
= |
221.3 |
nM |
122.12 |
O=Cc1ccccc1O |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL543846 |
OBDepict
O
OH
HO
N
CH
3
ClH
|
IC50 |
= |
225.2 |
nM |
203.62 |
Cc1ncc(CO)c(C=O)c1O.Cl |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL3775640 |
OBDepict
H
3
C
N
CH
3
N
S
N
H
O
O
O
N
N
H
3
C
CH
3
O
O
|
IC50 |
= |
270.0 |
nM |
533.61 |
Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cn1C |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL3774883 |
OBDepict
H
3
C
O
O
S
H
3
C
HN
O
O
O
N
N
CH
3
CH
3
O
O
N
CH
3
H
3
C
|
IC50 |
= |
270.0 |
nM |
584.7 |
COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCCCCN(C)C)c2)n(C)c(=O)n3C)cc1OC |
Homo sapiens |
CHEMBL3779310 |
cell-based format |
CHEMBL4580867 |
OBDepict
NH
2
HN
O
N
N
N
H
N
N
CH
3
N
H
O
|
IC50 |
= |
303.5 |
nM |
384.44 |
Cc1nc[nH]c1-c1nc2ccc(C(=O)NN)cn2c1NCCN1CCOCC1 |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL4470369 |
OBDepict
CH
3
O
O
N
N
N
H
N
N
H
3
C
N
H
O
|
IC50 |
= |
308.2 |
nM |
384.44 |
COC(=O)c1ccc2nc(-c3nc[nH]c3C)c(NCCN3CCOCC3)n2c1 |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL4446283 |
OBDepict
CH
3
O
N
H
N
N
N
H
3
C
N
H
|
IC50 |
= |
356.0 |
nM |
319.37 |
COc1ccc(Nc2c(-c3nc[nH]c3C)nc3ccccn23)cc1 |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL4451080 |
OBDepict
CH
3
O
O
N
N
N
H
N
S
O
O
CH
3
|
IC50 |
= |
415.3 |
nM |
550.64 |
COC(=O)c1ccc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)c(NCc3ccccc3)n2c1 |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL3769965 |
OBDepict
H
3
C
O
O
N
H
N
S
N
H
3
C
O
O
O
O
CH
3
CH
3
CH
3
O
|
IC50 |
= |
430.0 |
nM |
499.55 |
COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)cc1 |
Homo sapiens |
CHEMBL3771488 |
cell-based format |
CHEMBL3769887 |
OBDepict
H
3
C
O
O
S
H
3
C
HN
O
O
O
N
N
CH
3
CH
3
O
|
IC50 |
= |
480.0 |
nM |
469.52 |
COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1OC |
Homo sapiens |
CHEMBL3771488 |
cell-based format |
CHEMBL4452179 |
OBDepict
CH
3
O
O
CH
3
N
H
N
N
N
S
O
O
H
3
C
|
IC50 |
= |
584.2 |
nM |
566.68 |
COc1ccc(CCNc2c(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)nc3ccccn23)cc1OC |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL3770259 |
OBDepict
CH
3
O
O
HN
N
S
CH
3
N
O
O
O
H
3
C
|
IC50 |
= |
730.0 |
nM |
439.49 |
COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccccc2)n(C)c(=O)n3C)cc1 |
Homo sapiens |
CHEMBL3771488 |
cell-based format |
CHEMBL3771002 |
OBDepict
H
3
C
O
S
HN
O
O
O
N
N
CH
3
CH
3
O
|
IC50 |
= |
740.0 |
nM |
439.49 |
COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1 |
Homo sapiens |
CHEMBL3771488 |
cell-based format |
CHEMBL4461534 |
OBDepict
H
N
N
H
3
C
N
N
H
N
N
O
|
IC50 |
= |
746.4 |
nM |
326.4 |
Cc1[nH]cnc1-c1nc2ccccn2c1NCCN1CCOCC1 |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL3770456 |
OBDepict
H
3
C
O
O
HN
N
S
CH
3
N
O
O
O
H
3
C
O
CH
3
|
IC50 |
= |
770.0 |
nM |
469.52 |
COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)cc2)n(C)c(=O)n3C)cc1 |
Homo sapiens |
CHEMBL3771488 |
cell-based format |
CHEMBL4448530 |
OBDepict
CH
3
O
N
H
N
N
N
N
Br
H
H
3
C
|
IC50 |
= |
818.3 |
nM |
398.26 |
COc1ccc(Nc2c(-c3c[nH]c(C)n3)nc3ccc(Br)cn23)cc1 |
Homo sapiens |
CHEMBL4418856 |
single protein format |
CHEMBL4436408 |
OBDepict
H
3
C
N
CH
3
O
N
CH
3
N
O
H
|
IC50 |
= |
910.0 |
nM |
295.34 |
CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1 |
Homo sapiens |
CHEMBL4425870 |
assay format |