molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL1784637 |
|
IC50 |
= |
1.2 |
nM |
582.63 |
CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C |
Homo sapiens |
CHEMBL1785578 |
single protein format |
CHEMBL2336005 |
OBDepict
OH
NH
S
N
N
O
|
IC50 |
= |
5.1 |
nM |
417.53 |
Oc1cccc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)sc23)c1 |
Homo sapiens |
CHEMBL3707650 |
cell membrane format |
CHEMBL4568087 |
OBDepict
H
3
C
N
N
N
N
N
S
N
H
O
H
H
H
2
N
|
IC50 |
= |
22.0 |
nM |
421.53 |
Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1 |
Homo sapiens |
CHEMBL4479716 |
assay format |
CHEMBL566515 |
OBDepict
H
3
C
O
N
N
N
H
3
C
N
OH
H
3
C
O
N
O
H
|
IC50 |
= |
40.0 |
nM |
417.43 |
COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 |
Homo sapiens |
CHEMBL1046772 |
single protein format |
CHEMBL388978 |
OBDepict
CH
3
HN
H
H
O
H
O
N
H
3
C
H
3
C
N
O
N
H
|
IC50 |
= |
48.0 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL972534 |
single protein format |
CHEMBL4550702 |
OBDepict
CH
3
N
N
N
N
N
S
NH
O
F
F
F
|
IC50 |
= |
52.0 |
nM |
406.39 |
Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1 |
Homo sapiens |
CHEMBL4479716 |
assay format |
CHEMBL4569508 |
OBDepict
O
N
H
S
F
F
F
N
N
N
O
N
|
IC50 |
= |
180.0 |
nM |
529.59 |
O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1 |
Homo sapiens |
CHEMBL4479716 |
assay format |
CHEMBL4793380 |
OBDepict
O
NH
N
H
N
O
H
3
C
H
3
C
CH
3
N
H
N
O
N
HN
|
IC50 |
= |
552.0 |
nM |
423.48 |
CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1 |
Homo sapiens |
CHEMBL4767025 |
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 |
CHEMBL4602916 |
single protein format |