molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL459850 |
|
IC50 |
= |
1.0 |
nM |
456.43 |
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O |
Homo sapiens |
CHEMBL974016 |
single protein format |
CHEMBL4846921 |
OBDepict
H
3
C
N
N
NH
N
N
S
N
H
S
O
O
CH
3
|
IC50 |
= |
4.9 |
nM |
508.67 |
CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(NS(C)(=O)=O)c5)c4n3)cc2)CC1 |
Homo sapiens |
CHEMBL4839030 |
single protein format |
CHEMBL3128069 |
OBDepict
HO
OH
CH
3
N
S
CH
3
N
O
H
2
N
CH
3
H
N
F
N
N
|
IC50 |
= |
5.0 |
nM |
470.53 |
Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1 |
Homo sapiens |
CHEMBL3129258 |
single protein format |
CHEMBL3286830 |
OBDepict
N
N
H
3
C
N
N
N
O
CH
3
NH
2
O
H
CH
3
F
|
IC50 |
= |
6.0 |
nM |
406.42 |
C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 |
Homo sapiens |
CHEMBL3293404 |
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 |
= |
8.1 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL3820487 |
single protein format |
CHEMBL2064666 |
OBDepict
CH
3
O
HN
N
N
H
N
HN
Cl
H
O
H
H
O
H
2
N
H
|
IC50 |
= |
99.0 |
nM |
539.08 |
COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 |
Homo sapiens |
CHEMBL2067591 |
single protein format |
CHEMBL288441 |
OBDepict
CH
3
O
O
N
N
H
N
N
Cl
O
H
3
C
Cl
N
CH
3
|
IC50 |
= |
358.0 |
nM |
530.46 |
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl |
Homo sapiens |
CHEMBL1244585 |
single protein format |
CHEMBL4474361 |
OBDepict
CH
3
O
NH
N
N
N
N
H
N
HO
H
N
S
O
O
H
3
C
H
3
C
|
IC50 |
= |
494.0 |
nM |
537.65 |
COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1 |
Homo sapiens |
CHEMBL4360630 |
single protein format |
CHEMBL4125960 |
OBDepict
CH
3
N
N
F
F
F
N
H
O
O
H
3
C
N
N
H
|
IC50 |
= |
527.0 |
nM |
537.59 |
CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1 |
Homo sapiens |
CHEMBL4360630 |
single protein format |
CHEMBL460472 |
OBDepict
CH
3
O
N
O
N
N
H
O
CH
3
N
O
N
OH
CH
3
H
3
C
|
IC50 |
= |
706.0 |
nM |
539.59 |
COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1 |
Homo sapiens |
CHEMBL985572 |
single protein format |
CHEMBL386637 |
OBDepict
H
3
C
N
H
3
C
H
N
N
H
O
F
F
F
F
N
N
H
2
N
|
IC50 |
= |
910.0 |
nM |
526.54 |
CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1 |
Homo sapiens |
CHEMBL910180 |
single protein format |