molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL181962 |
|
IC50 |
= |
0.003 |
nM |
393.42 |
NC(=O)c1ccc(-c2cccc(Cn3c(=O)n(O)c(=O)c4sccc43)c2)cc1 |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL182077 |
OBDepict
H
3
C
NH
O
N
O
N
S
OH
O
|
IC50 |
= |
0.004 |
nM |
407.45 |
CC(=O)Nc1cccc(-c2cccc(Cn3c(=O)n(O)c(=O)c4sccc43)c2)c1 |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL362842 |
OBDepict
H
N
S
O
N
OH
O
|
IC50 |
= |
0.009 |
nM |
238.27 |
O=c1[nH]c2sc3c(c2c(=O)n1O)CCCC3 |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL361962 |
OBDepict
O
N
N
OH
H
O
S
S
O
O
|
IC50 |
= |
0.01 |
nM |
324.34 |
O=c1[nH]c2c(S(=O)(=O)c3ccccc3)csc2c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL361546 |
OBDepict
OH
N
O
N
O
S
O
O
|
IC50 |
= |
0.011 |
nM |
332.34 |
O=c1c2sccc2n(CC2COc3ccccc3O2)c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL361011 |
OBDepict
O
N
N
H
OH
O
S
|
IC50 |
= |
0.012 |
nM |
260.27 |
O=c1[nH]c2c(-c3ccccc3)csc2c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL183792 |
OBDepict
H
3
C
S
O
N
N
OH
H
O
|
IC50 |
= |
0.014 |
nM |
198.2 |
Cc1csc2[nH]c(=O)n(O)c(=O)c12 |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL182687 |
OBDepict
Cl
N
O
N
H
OH
O
|
IC50 |
= |
0.014 |
nM |
212.59 |
O=c1[nH]c2cccc(Cl)c2c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL182519 |
OBDepict
CH
3
O
O
O
N
S
O
N
HO
H
3
C
O
|
IC50 |
= |
0.018 |
nM |
362.36 |
COc1cc(Cn2c(=O)n(O)c(=O)c3c(C)csc32)cc2c1OCO2 |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL364591 |
OBDepict
O
N
N
H
OH
O
O
|
IC50 |
= |
0.023 |
nM |
320.3 |
O=c1[nH]c2c(-c3ccc(-c4ccccc4)cc3)coc2c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL361350 |
OBDepict
OH
N
O
O
N
H
S
|
IC50 |
= |
0.025 |
nM |
184.18 |
O=c1[nH]c2sccc2c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL181709 |
OBDepict
CH
3
S
N
O
N
OH
O
|
IC50 |
= |
0.028 |
nM |
288.33 |
Cc1csc2c1c(=O)n(O)c(=O)n2Cc1ccccc1 |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL185325 |
OBDepict
H
3
C
O
O
N
H
O
N
O
OH
|
IC50 |
= |
0.031 |
nM |
274.23 |
COc1cccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)c1 |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL359747 |
OBDepict
CH
3
O
O
N
H
O
N
O
HO
|
IC50 |
= |
0.034 |
nM |
274.23 |
COc1ccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)cc1 |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL362205 |
OBDepict
CH
3
O
N
O
N
S
OH
O
H
3
C
|
IC50 |
= |
0.035 |
nM |
304.33 |
COc1ccc(-n2c(=O)n(O)c(=O)c3c(C)csc32)cc1 |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL183133 |
OBDepict
O
N
N
H
HO
O
O
|
IC50 |
= |
0.038 |
nM |
258.23 |
O=c1[nH]c2c(Cc3ccccc3)coc2c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL359533 |
OBDepict
H
N
O
N
S
HO
O
|
IC50 |
= |
0.043 |
nM |
234.24 |
O=c1[nH]c2c(sc3ccccc32)c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL185322 |
OBDepict
Br
N
O
N
OH
S
O
|
IC50 |
= |
0.072 |
nM |
353.2 |
O=c1c2sccc2n(Cc2cccc(Br)c2)c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL180566 |
OBDepict
Br
O
N
H
O
N
O
OH
|
IC50 |
= |
0.076 |
nM |
323.1 |
O=c1[nH]c2c(-c3ccc(Br)cc3)coc2c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL183852 |
OBDepict
H
N
O
N
OH
O
|
IC50 |
= |
0.079 |
nM |
178.15 |
O=c1[nH]c2ccccc2c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL182381 |
OBDepict
CH
3
O
N
H
O
N
O
HO
|
IC50 |
= |
0.082 |
nM |
258.23 |
Cc1ccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)cc1 |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL360615 |
OBDepict
H
N
O
N
S
HO
O
CH
3
CH
3
CH
3
|
IC50 |
= |
0.135 |
nM |
240.28 |
CC(C)(C)c1cc2[nH]c(=O)n(O)c(=O)c2s1 |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL183539 |
OBDepict
O
N
N
H
OH
O
O
|
IC50 |
= |
0.143 |
nM |
244.21 |
O=c1[nH]c2c(-c3ccccc3)coc2c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL183062 |
OBDepict
H
N
O
N
S
OH
O
|
IC50 |
= |
0.146 |
nM |
260.27 |
O=c1[nH]c2cc(-c3ccccc3)sc2c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL182974 |
OBDepict
OH
N
O
N
O
S
|
IC50 |
= |
0.23 |
nM |
274.3 |
O=c1c2ccsc2n(Cc2ccccc2)c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL181766 |
OBDepict
H
N
O
N
O
HO
O
|
IC50 |
= |
0.285 |
nM |
218.17 |
O=c1[nH]c2c(oc3ccccc32)c(=O)n1O |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL181637 |
OBDepict
CH
3
S
N
O
N
CH
3
HO
O
|
IC50 |
= |
0.338 |
nM |
212.23 |
Cc1csc2c1c(=O)n(O)c(=O)n2C |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL181907 |
OBDepict
NH
2
O
N
O
N
CH
3
S
OH
O
|
IC50 |
= |
1.08 |
nM |
407.45 |
Cc1csc2c(=O)n(O)c(=O)n(Cc3cccc(-c4ccc(C(N)=O)cc4)c3)c12 |
Homo sapiens |
CHEMBL827838 |
single protein format |
CHEMBL3617199 |
OBDepict
CH
3
NH
O
N
H
O
N
O
OH
|
IC50 |
= |
38.0 |
nM |
235.2 |
CC(=O)Nc1cccc2c(=O)n(O)c(=O)[nH]c12 |
Homo sapiens |
CHEMBL3619485 |
single protein format |
CHEMBL182748 |
OBDepict
CH
3
O
Cl
O
O
O
HO
|
IC50 |
= |
190.0 |
nM |
332.74 |
COc1ccc(-c2ccc(Cl)c(C(=O)CC(=O)C(=O)O)c2)cc1 |
Homo sapiens |
CHEMBL829355 |
single protein format |
CHEMBL3617197 |
OBDepict
O
N
N
H
OH
O
N
H
|
IC50 |
= |
230.0 |
nM |
269.26 |
O=c1[nH]c2cc(Nc3ccccc3)ccc2c(=O)n1O |
Homo sapiens |
CHEMBL3619485 |
single protein format |
CHEMBL1207029 |
OBDepict
HO
N
O
O
|
IC50 |
= |
300.0 |
nM |
213.19 |
O=C1c2cccc3cccc(c23)C(=O)N1O |
Homo sapiens |
CHEMBL3619485 |
single protein format |
CHEMBL188067 |
OBDepict
OH
O
O
O
Cl
|
IC50 |
= |
330.0 |
nM |
302.71 |
O=C(O)C(=O)CC(=O)c1cc(-c2ccccc2)ccc1Cl |
Homo sapiens |
CHEMBL829355 |
single protein format |
CHEMBL183257 |
OBDepict
Cl
Cl
O
O
O
OH
|
IC50 |
= |
410.0 |
nM |
337.16 |
O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1Cl |
Homo sapiens |
CHEMBL829355 |
single protein format |
CHEMBL182756 |
OBDepict
HO
O
O
O
S
O
F
F
F
|
IC50 |
= |
440.0 |
nM |
358.29 |
O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)s1 |
Homo sapiens |
CHEMBL829355 |
single protein format |
CHEMBL361960 |
OBDepict
O
S
O
O
OH
F
Cl
|
IC50 |
= |
570.0 |
nM |
326.73 |
O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(Cl)c(F)c2)s1 |
Homo sapiens |
CHEMBL829355 |
single protein format |
CHEMBL3617203 |
OBDepict
O
N
OH
N
O
H
|
IC50 |
= |
630.0 |
nM |
204.19 |
O=c1cc(-c2ccccc2)[nH]c(=O)n1O |
Homo sapiens |
CHEMBL3619485 |
single protein format |
CHEMBL1415852 |
OBDepict
OH
N
O
O
Cl
|
IC50 |
= |
700.0 |
nM |
247.64 |
O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1O |
Homo sapiens |
CHEMBL3619485 |
single protein format |