molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4869265 |
|
IC50 |
= |
9.57 |
nM |
481.62 |
CN(C)C(=O)c1ccc2c(c1)c(C[C@H]1COCCN1c1nc3c(s1)C(=O)NC(C)(C)C3)cn2C |
Homo sapiens |
CHEMBL4807566 |
single protein format |
CHEMBL538346 |
OBDepict
OH
N
N
N
O
N
O
ClH
|
IC50 |
= |
10.0 |
nM |
384.82 |
Cl.Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1 |
Homo sapiens |
CHEMBL906677 |
cell-based format |
CHEMBL1765602 |
OBDepict
NH
2
N
N
N
O
F
F
F
|
IC50 |
= |
24.5 |
nM |
432.41 |
Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1 |
Homo sapiens |
CHEMBL1768557 |
single protein format |
CHEMBL3913354 |
OBDepict
OH
N
N
O
N
O
|
IC50 |
= |
26.0 |
nM |
347.37 |
Oc1cccc(-c2cc3c(oc4ncccc43)c(N3CCOCC3)n2)c1 |
Homo sapiens |
CHEMBL3861261 |
cell-based format |
CHEMBL573339 |
OBDepict
OH
N
N
N
O
N
O
|
IC50 |
= |
26.0 |
nM |
348.36 |
Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1 |
Homo sapiens |
CHEMBL3376670 |
single protein format |
CHEMBL2165017 |
OBDepict
CH
3
O
N
N
H
N
N
N
N
H
3
C
N
NH
2
N
S
O
O
CH
3
|
IC50 |
= |
29.0 |
nM |
485.57 |
COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1 |
Homo sapiens |
CHEMBL2169658 |
single protein format |
CHEMBL1879463 |
OBDepict
N
H
3
C
CH
3
N
O
N
H
3
C
N
N
|
IC50 |
= |
44.0 |
nM |
469.55 |
Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21 |
Homo sapiens |
CHEMBL3861268 |
single protein format |
CHEMBL3354566 |
OBDepict
N
N
O
N
CH
3
N
N
|
IC50 |
= |
44.0 |
nM |
467.53 |
Cn1c(=O)n(-c2ccc(C3(C#N)CC3)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21 |
Homo sapiens |
CHEMBL3376670 |
single protein format |
CHEMBL1241857 |
OBDepict
CH
3
O
O
N
CH
3
HN
N
N
O
N
|
IC50 |
= |
64.0 |
nM |
351.37 |
COc1ccc2c(c1OC)N=C(NC(=O)c1cccnc1)N1CCN=C21 |
Homo sapiens |
CHEMBL3376670 |
single protein format |
CHEMBL556399 |
OBDepict
Br
N
N
N
N
S
H
3
C
O
O
CH
3
+
N
O
_
O
ClH
|
IC50 |
= |
100.0 |
nM |
488.75 |
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12.Cl |
Homo sapiens |
CHEMBL906677 |
cell-based format |
CHEMBL541133 |
OBDepict
Cl
N
N
N
S
S
O
O
CH
3
+
N
O
_
O
ClH
|
IC50 |
= |
100.0 |
nM |
471.35 |
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)c1nc(-c2cnc3ccc(Cl)cn23)cs1.Cl |
Homo sapiens |
CHEMBL919698 |
single protein format |
CHEMBL4749655 |
OBDepict
OH
N
H
O
N
N
N
N
N
O
HO
|
IC50 |
= |
103.0 |
nM |
454.53 |
O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO |
Homo sapiens |
CHEMBL4707203 |
single protein format |
CHEMBL1229535 |
OBDepict
HO
N
H
S
O
O
Cl
S
CH
3
N
N
H
O
CH
3
|
IC50 |
= |
140.0 |
nM |
389.89 |
CC(=O)/N=c1/[nH]c(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1 |
Homo sapiens |
CHEMBL3376670 |
single protein format |
CHEMBL586702 |
OBDepict
F
F
N
N
N
N
N
N
N
O
O
|
IC50 |
= |
180.0 |
nM |
417.42 |
FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 |
Homo sapiens |
CHEMBL3376670 |
single protein format |
CHEMBL541643 |
OBDepict
OH
N
N
N
S
O
ClH
|
IC50 |
= |
220.0 |
nM |
349.84 |
Cl.Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1 |
Homo sapiens |
CHEMBL906677 |
cell-based format |
CHEMBL4164334 |
OBDepict
CH
3
H
3
C
H
2
N
H
N
H
O
N
S
CH
3
N
N
H
Cl
S
O
O
CH
3
|
IC50 |
= |
247.9 |
nM |
494.04 |
Cc1ccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)cc1 |
Homo sapiens |
CHEMBL4156829 |
assay format |
CHEMBL2387080 |
OBDepict
CH
3
N
N
N
CH
3
H
3
C
N
N
O
N
N
H
3
C
H
3
C
O
H
2
N
|
IC50 |
= |
292.0 |
nM |
460.54 |
Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1 |
Homo sapiens |
CHEMBL2388256 |
single protein format |
CHEMBL3922359 |
OBDepict
S
N
H
S
O
N
O
O
Cl
F
|
IC50 |
= |
370.0 |
nM |
434.9 |
O=C1NC(=S)S/C1=Cc1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)CO2 |
Homo sapiens |
CHEMBL3861261 |
cell-based format |
CHEMBL3218571 |
OBDepict
S
N
H
S
O
N
O
O
Cl
F
|
IC50 |
= |
370.0 |
nM |
434.9 |
O=C1NC(=S)S/C1=C/c1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)CO2 |
Homo sapiens |
CHEMBL3376670 |
single protein format |
CHEMBL3218581 |
OBDepict
NH
2
O
H
N
N
H
O
N
S
CH
3
N
S
CH
3
CH
3
H
3
C
|
IC50 |
= |
462.0 |
nM |
393.54 |
Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1 |
Homo sapiens |
CHEMBL3376670 |
single protein format |
CHEMBL3354564 |
OBDepict
CH
3
N
H
O
N
N
N
O
N
H
S
O
O
|
IC50 |
= |
530.0 |
nM |
553.64 |
CC(=O)Nc1ccc2nc(-c3cccc(NS(=O)(=O)c4cccc5ccccc45)c3)nc(N3CCOCC3)c2c1 |
Homo sapiens |
CHEMBL3376670 |
single protein format |
CHEMBL3903959 |
OBDepict
H
3
C
N
H
O
N
N
N
O
N
H
S
O
O
|
IC50 |
= |
530.0 |
nM |
553.64 |
CC(=O)Nc1ccc2nc(-c3cccc(NS(=O)(=O)c4ccc5ccccc5c4)c3)nc(N3CCOCC3)c2c1 |
Homo sapiens |
CHEMBL3861247 |
cell-based format |
CHEMBL3354565 |
OBDepict
CH
3
N
H
O
N
N
N
O
HN
S
O
O
|
IC50 |
= |
630.0 |
nM |
503.58 |
CC(=O)Nc1ccc2nc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)nc(N3CCOCC3)c2c1 |
Homo sapiens |
CHEMBL3376670 |
single protein format |
CHEMBL521851 |
OBDepict
H
N
N
N
N
N
S
N
O
N
S
O
O
CH
3
|
IC50 |
= |
670.0 |
nM |
513.65 |
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 |
Homo sapiens |
CHEMBL980854 |
single protein format |
CHEMBL1922094 |
OBDepict
O
N
OH
CH
3
H
N
S
CH
3
N
N
N
O
N
N
H
2
N
|
IC50 |
= |
794.0 |
nM |
498.61 |
Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12 |
Homo sapiens |
CHEMBL1925488 |
single protein format |
CHEMBL4174988 |
OBDepict
CH
3
H
3
C
H
2
N
H
N
H
O
N
S
CH
3
N
N
H
Cl
S
O
O
CH
3
|
IC50 |
= |
882.3 |
nM |
494.04 |
Cc1cccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)c1 |
Homo sapiens |
CHEMBL4156829 |
assay format |