molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL388978 |
|
IC50 |
= |
9.01 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL4328475 |
single protein format |
CHEMBL156277 |
OBDepict
CH
3
O
O
N
H
NH
O
Cl
|
IC50 |
= |
12.0 |
nM |
328.76 |
COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839430 |
cell-based format |
CHEMBL4875188 |
OBDepict
H
3
C
O
O
N
H
HN
O
N
|
IC50 |
= |
23.0 |
nM |
319.32 |
COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839430 |
cell-based format |
CHEMBL4875188 |
OBDepict
H
3
C
O
O
N
H
HN
O
N
|
Ki |
= |
26.0 |
nM |
319.32 |
COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4878325 |
OBDepict
N
NH
O
N
H
O
O
CH
3
Br
|
Ki |
= |
35.0 |
nM |
398.22 |
COc1cc(Br)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL156277 |
OBDepict
CH
3
O
O
N
H
NH
O
Cl
|
Ki |
= |
46.0 |
nM |
328.76 |
COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4877889 |
OBDepict
H
3
C
O
O
N
H
N
H
O
|
Ki |
= |
47.0 |
nM |
344.37 |
COc1ccccc1C1=C(Nc2cccc3ccccc23)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL288441 |
OBDepict
CH
3
O
O
N
N
H
N
N
Cl
O
H
3
C
Cl
N
CH
3
|
IC50 |
= |
52.0 |
nM |
530.46 |
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl |
Homo sapiens |
CHEMBL1244340 |
single protein format |
CHEMBL4878325 |
OBDepict
N
NH
O
N
H
O
O
CH
3
Br
|
IC50 |
= |
60.0 |
nM |
398.22 |
COc1cc(Br)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839430 |
cell-based format |
CHEMBL4856751 |
OBDepict
CH
3
O
Br
O
N
H
NH
O
N
|
Ki |
= |
61.0 |
nM |
398.22 |
COc1ccc(Br)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL157089 |
OBDepict
H
3
C
O
O
N
H
HN
O
Cl
OH
|
Ki |
= |
73.0 |
nM |
344.75 |
COc1ccccc1C1=C(Nc2ccc(O)c(Cl)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4855513 |
OBDepict
CH
3
O
O
N
H
NH
O
F
|
Ki |
= |
76.0 |
nM |
312.3 |
COc1ccccc1C1=C(Nc2cccc(F)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4869745 |
OBDepict
H
3
C
O
O
N
H
HN
O
O
O
|
Ki |
= |
84.0 |
nM |
338.32 |
COc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4867952 |
OBDepict
H
3
C
O
HN
O
N
H
HN
O
O
CH
3
CH
3
N
|
Ki |
= |
88.0 |
nM |
404.43 |
COc1cc(NC(=O)C(C)C)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4856751 |
OBDepict
CH
3
O
Br
O
N
H
NH
O
N
|
IC50 |
= |
99.0 |
nM |
398.22 |
COc1ccc(Br)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839430 |
cell-based format |
CHEMBL6291 |
OBDepict
H
2
N
S
NH
N
O
N
H
O
N
H
3
C
|
IC50 |
= |
99.0 |
nM |
457.56 |
Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21 |
Homo sapiens |
CHEMBL4839430 |
cell-based format |
CHEMBL4868821 |
OBDepict
CH
3
O
O
N
H
NH
O
N
|
Ki |
= |
110.0 |
nM |
345.36 |
COc1ccccc1C1=C(Nc2ccc3ncccc3c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4877101 |
OBDepict
N
HN
O
N
H
O
|
Ki |
= |
110.0 |
nM |
339.35 |
N#Cc1cccc(NC2=C(c3cccc4ccccc34)C(=O)NC2=O)c1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4857159 |
OBDepict
CH
3
O
O
N
H
NH
O
S
CH
3
|
Ki |
= |
110.0 |
nM |
340.4 |
COc1ccccc1C1=C(Nc2cccc(SC)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4852101 |
OBDepict
CH
3
O
HN
O
N
H
O
O
H
3
C
|
Ki |
= |
120.0 |
nM |
324.34 |
COc1ccc(NC2=C(c3ccccc3OC)C(=O)NC2=O)cc1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL349540 |
OBDepict
CH
3
O
O
N
H
NH
O
S
H
3
C
|
Ki |
= |
140.0 |
nM |
340.4 |
COc1ccccc1C1=C(Nc2ccc(SC)cc2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL157141 |
OBDepict
O
N
H
NH
O
Cl
Cl
HO
|
Ki |
= |
150.0 |
nM |
349.17 |
O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(O)c(Cl)c1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4847820 |
OBDepict
CH
3
O
HN
O
N
H
O
O
H
3
C
|
Ki |
= |
180.0 |
nM |
324.34 |
COc1cccc(NC2=C(c3ccccc3OC)C(=O)NC2=O)c1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL160338 |
OBDepict
H
3
C
O
O
N
H
HN
O
OH
|
Ki |
= |
200.0 |
nM |
310.31 |
COc1ccccc1C1=C(Nc2ccc(O)cc2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL347702 |
OBDepict
OH
HN
O
N
H
O
Cl
|
Ki |
= |
300.0 |
nM |
314.73 |
O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(O)cc1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL156506 |
OBDepict
Cl
NH
O
N
H
O
Cl
|
Ki |
= |
310.0 |
nM |
333.17 |
O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(Cl)c1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4851482 |
OBDepict
H
3
C
O
O
N
H
HN
O
|
Ki |
= |
320.0 |
nM |
370.41 |
COc1ccccc1C1=C(Nc2ccc(-c3ccccc3)cc2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4845800 |
OBDepict
N
HN
O
N
H
O
O
CH
3
Cl
N
Cl
|
Ki |
= |
320.0 |
nM |
465.3 |
COc1cc(-c2ccc(Cl)nc2Cl)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4869281 |
OBDepict
CH
3
O
O
N
H
HN
O
N
|
Ki |
= |
320.0 |
nM |
395.42 |
COc1ccc(-c2ccccc2)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4847807 |
OBDepict
CH
3
O
O
N
H
NH
O
F
F
F
|
Ki |
= |
340.0 |
nM |
362.31 |
COc1ccccc1C1=C(Nc2cccc(C(F)(F)F)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4858023 |
OBDepict
CH
3
S
HN
O
N
H
O
Cl
|
Ki |
= |
340.0 |
nM |
344.82 |
CSc1cccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)c1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4848202 |
OBDepict
N
HN
O
N
H
O
Cl
|
Ki |
= |
350.0 |
nM |
323.74 |
N#Cc1cccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)c1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4878748 |
OBDepict
F
NH
O
N
H
O
Cl
|
Ki |
= |
380.0 |
nM |
316.72 |
O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(F)c1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4863077 |
OBDepict
H
3
C
O
O
N
H
HN
O
S
|
Ki |
= |
400.0 |
nM |
376.44 |
COc1ccccc1C1=C(Nc2ccc(-c3ccsc3)cc2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4852451 |
OBDepict
CH
3
O
O
N
H
NH
N
O
N
|
Ki |
= |
440.0 |
nM |
396.41 |
COc1cc(-c2cccnc2)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4854271 |
OBDepict
H
3
C
O
O
N
H
HN
O
N
O
|
Ki |
= |
460.0 |
nM |
379.42 |
COc1ccccc1C1=C(Nc2ccc(N3CCOCC3)cc2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4848740 |
OBDepict
CH
3
O
O
NH
H
3
C
O
N
H
O
O
CH
3
|
Ki |
= |
480.0 |
nM |
354.36 |
COc1cc(NC2=C(c3ccccc3OC)C(=O)NC2=O)cc(OC)c1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL160231 |
OBDepict
CH
3
O
O
N
H
NH
O
HO
|
Ki |
= |
480.0 |
nM |
310.31 |
COc1ccccc1C1=C(Nc2cccc(O)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4875006 |
OBDepict
H
3
C
O
O
N
H
HN
S
O
N
|
Ki |
= |
540.0 |
nM |
401.45 |
COc1cc(-c2ccsc2)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL160937 |
OBDepict
HO
NH
O
N
H
O
Cl
|
Ki |
= |
560.0 |
nM |
314.73 |
O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(O)c1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL347647 |
OBDepict
O
N
H
NH
O
Cl
|
Ki |
= |
560.0 |
nM |
298.73 |
O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccccc1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL345800 |
OBDepict
CH
3
O
O
N
H
NH
O
Cl
Cl
HO
|
Ki |
= |
590.0 |
nM |
379.2 |
COc1ccccc1C1=C(Nc2cc(Cl)c(O)c(Cl)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4876254 |
OBDepict
H
3
C
O
O
N
H
N
H
O
O
|
Ki |
= |
600.0 |
nM |
398.42 |
COc1ccccc1C1=C(Nc2ccc(C(=O)c3ccccc3)cc2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4851803 |
OBDepict
O
N
H
HN
O
Cl
F
F
F
OH
|
Ki |
= |
610.0 |
nM |
382.73 |
O=C1NC(=O)C(c2ccccc2C(F)(F)F)=C1Nc1ccc(O)c(Cl)c1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4877795 |
OBDepict
CH
3
O
O
NH
N
H
O
S
O
O
CH
3
|
Ki |
= |
630.0 |
nM |
372.4 |
COc1ccccc1C1=C(Nc2cccc(S(C)(=O)=O)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4855633 |
OBDepict
H
3
C
O
O
N
H
N
H
O
S
|
Ki |
= |
640.0 |
nM |
376.44 |
COc1ccccc1C1=C(Nc2cccc(-c3ccsc3)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4860051 |
OBDepict
CH
3
S
HN
O
N
H
O
F
F
F
|
Ki |
= |
730.0 |
nM |
378.38 |
CSc1cccc(NC2=C(c3ccccc3C(F)(F)F)C(=O)NC2=O)c1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL156563 |
OBDepict
CH
3
S
HN
O
N
H
O
Cl
|
Ki |
= |
760.0 |
nM |
344.82 |
CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4859423 |
OBDepict
H
3
C
O
O
N
H
HN
O
Cl
O
|
Ki |
= |
790.0 |
nM |
434.88 |
COc1ccccc1C1=C(Nc2ccc(OCc3ccccc3)c(Cl)c2)C(=O)NC1=O |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL346829 |
OBDepict
CH
3
O
O
N
H
NH
O
Cl
|
Ki |
= |
950.0 |
nM |
328.76 |
COc1cccc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)c1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL4848852 |
OBDepict
Cl
HN
O
N
H
O
F
F
F
|
Ki |
= |
960.0 |
nM |
366.73 |
O=C1NC(=O)C(c2ccccc2C(F)(F)F)=C1Nc1cccc(Cl)c1 |
Homo sapiens |
CHEMBL4839427 |
single protein format |
CHEMBL103667 |
OBDepict
O
HN
N
H
N
N
CH
3
CH
3
CH
3
O
H
3
C
N
O
|
IC50 |
< |
1000.0 |
nM |
527.67 |
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 |
Homo sapiens |
CHEMBL4602933 |
single protein format |