molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL388978 |
|
IC50 |
= |
3.45 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL4328660 |
single protein format |
CHEMBL3103192 |
OBDepict
H
2
N
N
H
3
C
HN
N
H
O
CH
3
N
HN
N
N
N
|
IC50 |
= |
10.0 |
nM |
419.49 |
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN |
Homo sapiens |
CHEMBL3810713 |
single protein format |
CHEMBL1230165 |
OBDepict
Cl
N
H
N
N
O
HO
|
IC50 |
= |
17.0 |
nM |
349.78 |
O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 |
Homo sapiens |
CHEMBL1663328 |
single protein format |
CHEMBL523823 |
OBDepict
CH
3
N
N
H
O
Cl
O
O
OH
|
Ki |
= |
27.3 |
nM |
280.67 |
CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21 |
Homo sapiens |
CHEMBL994193 |
single protein format |
CHEMBL494089 |
OBDepict
CH
3
N
N
N
O
O
H
2
N
N
N
H
HN
OH
H
3
C
H
3
C
|
IC50 |
= |
81.0 |
nM |
425.49 |
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21 |
Homo sapiens |
CHEMBL1028113 |
single protein format |
CHEMBL3799389 |
OBDepict
HO
N
N
H
O
N
H
NH
O
|
IC50 |
= |
140.0 |
nM |
360.37 |
O=C1Nc2ccc(NC(=O)C3CC3)cc2/C1=C1/Nc2ccccc2/C1=NO |
Homo sapiens |
CHEMBL3802098 |
single protein format |
CHEMBL1091041 |
OBDepict
Br
N
O
O
N
|
IC50 |
= |
148.4 |
nM |
329.15 |
O=C1OC(c2cccc(Br)c2)=N/C1=Cc1cccnc1 |
Homo sapiens |
CHEMBL1112575 |
single protein format |
CHEMBL1091042 |
OBDepict
H
3
C
O
Br
O
N
O
N
|
IC50 |
= |
157.0 |
nM |
359.18 |
COc1ccc(C2=N/C(=Cc3cccnc3)C(=O)O2)c(Br)c1 |
Homo sapiens |
CHEMBL1112575 |
single protein format |
CHEMBL1091784 |
OBDepict
I
Cl
O
N
O
N
|
IC50 |
= |
227.1 |
nM |
410.6 |
O=C1OC(c2cc(I)ccc2Cl)=N/C1=Cc1ccncc1 |
Homo sapiens |
CHEMBL1112575 |
single protein format |
CHEMBL4764610 |
OBDepict
H
3
C
O
N
F
N
O
H
H
3
C
N
H
H
3
C
CH
3
H
3
C
N
H
3
C
H
N
|
IC50 |
= |
260.0 |
nM |
475.57 |
COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1C[C@H](C)N(C)[C@H](C)C1 |
Homo sapiens |
CHEMBL4705524 |
single protein format |
CHEMBL1091766 |
OBDepict
O
O
N
N
CH
3
Br
|
IC50 |
= |
278.5 |
nM |
343.18 |
Cc1cc(C2=N/C(=Cc3cccnc3)C(=O)O2)ccc1Br |
Homo sapiens |
CHEMBL1112575 |
single protein format |
CHEMBL1091785 |
OBDepict
O
O
N
N
+
N
Cl
O
_
O
|
IC50 |
= |
278.5 |
nM |
329.7 |
O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=Cc1cccnc1 |
Homo sapiens |
CHEMBL1112575 |
single protein format |
CHEMBL1092139 |
OBDepict
O
O
N
N
+
N
O
_
O
|
IC50 |
= |
291.2 |
nM |
295.25 |
O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=Cc1cccnc1 |
Homo sapiens |
CHEMBL1112575 |
single protein format |
CHEMBL1091764 |
OBDepict
O
O
N
N
F
F
|
IC50 |
= |
346.1 |
nM |
286.24 |
O=C1OC(c2ccc(F)c(F)c2)=N/C1=Cc1cccnc1 |
Homo sapiens |
CHEMBL1112575 |
single protein format |
CHEMBL1091765 |
OBDepict
Cl
N
O
O
N
|
IC50 |
= |
359.6 |
nM |
284.7 |
O=C1OC(c2cccc(Cl)c2)=N/C1=Cc1cccnc1 |
Homo sapiens |
CHEMBL1112575 |
single protein format |
CHEMBL416056 |
OBDepict
CH
3
O
O
HO
CH
3
O
N
H
N
N
H
O
|
IC50 |
= |
360.0 |
nM |
467.48 |
COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL911981 |
single protein format |
CHEMBL1094004 |
OBDepict
H
3
C
O
O
N
O
N
|
IC50 |
= |
395.3 |
nM |
280.28 |
COc1cccc(C2=N/C(=Cc3cccnc3)C(=O)O2)c1 |
Homo sapiens |
CHEMBL1112575 |
single protein format |
CHEMBL3797466 |
OBDepict
HO
N
N
H
O
NH
HN
O
CH
3
H
3
C
|
IC50 |
= |
450.0 |
nM |
374.4 |
CC(C)=CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=NO)C(=O)N2 |
Homo sapiens |
CHEMBL3802098 |
single protein format |
CHEMBL386636 |
OBDepict
O
N
H
O
N
H
|
IC50 |
= |
487.0 |
nM |
338.37 |
O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCc2ccccc2-1 |
Homo sapiens |
CHEMBL911981 |
single protein format |
CHEMBL3799585 |
OBDepict
CH
3
HN
O
NH
O
N
H
N
HO
|
IC50 |
= |
510.0 |
nM |
362.39 |
CCCC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=NO)C(=O)N2 |
Homo sapiens |
CHEMBL3802098 |
single protein format |
CHEMBL1091787 |
OBDepict
Cl
O
N
O
N
|
IC50 |
= |
529.5 |
nM |
284.7 |
O=C1OC(c2ccc(Cl)cc2)=N/C1=Cc1cccnc1 |
Homo sapiens |
CHEMBL1112575 |
single protein format |
CHEMBL1094005 |
OBDepict
O
O
N
N
+
N
H
3
C
O
_
O
|
IC50 |
= |
533.5 |
nM |
309.28 |
Cc1ccc(C2=N/C(=Cc3cccnc3)C(=O)O2)cc1[N+](=O)[O-] |
Homo sapiens |
CHEMBL1112575 |
single protein format |
CHEMBL579387 |
OBDepict
O
O
N
N
|
IC50 |
= |
583.0 |
nM |
250.26 |
O=C1OC(c2ccccc2)=N/C1=Cc1cccnc1 |
Homo sapiens |
CHEMBL1112575 |
single protein format |
CHEMBL513703 |
OBDepict
HO
N
N
H
O
NH
HN
O
CH
3
CH
3
CH
3
|
IC50 |
= |
700.0 |
nM |
376.42 |
CC(C)(C)C(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=NO)C(=O)N2 |
Homo sapiens |
CHEMBL3802098 |
single protein format |
CHEMBL1091786 |
OBDepict
CH
3
N
O
O
N
|
IC50 |
= |
713.7 |
nM |
264.28 |
Cc1cccc(C2=N/C(=Cc3cccnc3)C(=O)O2)c1 |
Homo sapiens |
CHEMBL1112575 |
single protein format |
CHEMBL4877302 |
OBDepict
CH
3
O
N
NH
N
N
H
N
N
H
H
3
C
O
H
3
C
Cl
|
IC50 |
= |
720.0 |
nM |
438.92 |
CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(OC)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810429 |
single protein format |
CHEMBL565286 |
OBDepict
O
O
N
N
|
IC50 |
< |
1000.0 |
nM |
276.3 |
O=C1OC(/C=C/c2ccccc2)=N/C1=Cc1cccnc1 |
Homo sapiens |
CHEMBL1041500 |
single protein format |