molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4859660 |
|
IC50 |
= |
-25000.0 |
nM |
378.36 |
Nc1ncc(-c2cccc([N+](=O)[O-])c2F)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804376 |
cell-based format |
CHEMBL4860979 |
OBDepict
F
S
N
O
O
CH
3
N
H
2
N
O
N
H
|
IC50 |
= |
-2000.0 |
nM |
466.54 |
CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1 |
Homo sapiens |
CHEMBL4804376 |
cell-based format |
CHEMBL566515 |
OBDepict
H
3
C
O
N
N
N
H
3
C
N
OH
H
3
C
O
N
O
H
|
IC50 |
= |
1.2 |
nM |
417.43 |
COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 |
Homo sapiens |
CHEMBL1046778 |
single protein format |
CHEMBL4568087 |
OBDepict
H
3
C
N
N
N
N
N
S
N
H
O
H
H
H
2
N
|
IC50 |
= |
2.9 |
nM |
421.53 |
Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1 |
Homo sapiens |
CHEMBL4479718 |
assay format |
CHEMBL1421 |
OBDepict
HO
N
N
N
N
N
H
CH
3
N
S
N
H
O
H
3
C
Cl
|
IC50 |
= |
4.4 |
nM |
488.02 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL1244584 |
single protein format |
CHEMBL288441 |
OBDepict
CH
3
O
O
N
N
H
N
N
Cl
O
H
3
C
Cl
N
CH
3
|
IC50 |
= |
8.5 |
nM |
530.46 |
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl |
Homo sapiens |
CHEMBL1244584 |
single protein format |
CHEMBL4569508 |
OBDepict
O
N
H
S
F
F
F
N
N
N
O
N
|
IC50 |
< |
10.0 |
nM |
529.59 |
O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1 |
Homo sapiens |
CHEMBL4479718 |
assay format |
CHEMBL1289494 |
OBDepict
CH
3
O
O
H
3
C
O
N
Cl
N
H
NH
O
N
O
H
3
C
|
IC50 |
= |
17.5 |
nM |
454.87 |
COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC |
Homo sapiens |
CHEMBL3429407 |
single protein format |
CHEMBL3426225 |
OBDepict
H
3
C
N
N
N
N
NH
2
CH
3
N
H
O
F
F
F
N
N
CH
3
|
IC50 |
= |
26.0 |
nM |
576.63 |
CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL3429877 |
single protein format |
CHEMBL3426917 |
OBDepict
O
N
H
N
H
N
Cl
O
H
3
C
O
N
O
O
D
D
D
D
D
D
|
IC50 |
= |
26.8 |
nM |
460.91 |
[2H]C([2H])([2H])Oc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC([2H])([2H])[2H] |
Homo sapiens |
CHEMBL3429407 |
single protein format |
CHEMBL4550702 |
OBDepict
CH
3
N
N
N
N
N
S
NH
O
F
F
F
|
IC50 |
= |
36.0 |
nM |
406.39 |
Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1 |
Homo sapiens |
CHEMBL4479718 |
assay format |
CHEMBL445162 |
OBDepict
Cl
N
H
O
O
N
N
N
H
S
O
O
CH
3
|
IC50 |
= |
50.0 |
nM |
418.86 |
CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1 |
Homo sapiens |
CHEMBL932337 |
single protein format |
CHEMBL4638981 |
OBDepict
O
N
H
H
3
C
Cl
N
N
N
N
N
H
N
|
IC50 |
= |
70.8 |
nM |
507.99 |
Cc1ccc(C(=O)Nc2ccc(CN3Cc4cn[nH]c4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12 |
Homo sapiens |
CHEMBL4605665 |
single protein format |
CHEMBL1271376 |
OBDepict
O
NH
N
H
N
N
Cl
Cl
H
3
C
H
3
C
CH
3
O
NH
2
|
IC50 |
= |
82.0 |
nM |
460.37 |
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(CC(N)=O)c2)n1 |
Homo sapiens |
CHEMBL1274779 |
single protein format |
CHEMBL4640297 |
OBDepict
O
N
H
CH
3
Cl
N
N
N
N
HN
N
|
IC50 |
= |
93.2 |
nM |
524.03 |
Cc1ccc(C(=O)Nc2ccc(CN3CCC4C=NNC4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12 |
Homo sapiens |
CHEMBL4605665 |
single protein format |
CHEMBL103667 |
OBDepict
O
HN
N
H
N
N
CH
3
CH
3
CH
3
O
H
3
C
N
O
|
IC50 |
= |
160.0 |
nM |
527.67 |
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 |
Homo sapiens |
CHEMBL1932848 |
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 |
= |
198.8 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL3820484 |
single protein format |
CHEMBL3596879 |
OBDepict
O
N
H
HN
N
O
O
CH
3
CH
3
H
3
C
N
N
N
N
CH
3
|
IC50 |
= |
880.0 |
nM |
433.47 |
Cn1cc(-c2cncc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)n2)cn1 |
Homo sapiens |
CHEMBL3598607 |
single protein format |