molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL1421 |
|
IC50 |
= |
1.0 |
nM |
488.02 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807587 |
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 |
= |
1.34 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL4328603 |
single protein format |
CHEMBL2151321 |
OBDepict
CH
3
O
H
3
C
N
H
N
N
N
N
NH
CH
3
H
N
F
|
IC50 |
= |
5.5 |
nM |
381.42 |
CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1 |
Homo sapiens |
CHEMBL2154706 |
single protein format |
CHEMBL1421 |
OBDepict
HO
N
N
N
N
N
H
CH
3
N
S
N
H
O
H
3
C
Cl
|
Ki |
< |
10.0 |
nM |
488.02 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4312065 |
assay format |
CHEMBL4875238 |
OBDepict
H
3
C
N
N
N
N
N
H
CH
3
N
S
N
H
O
Cl
S
H
3
C
|
IC50 |
= |
10.0 |
nM |
464.02 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(C)CC2)n1 |
Homo sapiens |
CHEMBL4807587 |
single protein format |
CHEMBL4867844 |
OBDepict
OH
N
N
N
N
N
H
CH
3
N
S
N
H
O
Cl
S
CH
3
|
IC50 |
= |
13.4 |
nM |
494.05 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807587 |
single protein format |
CHEMBL4865466 |
OBDepict
CH
3
N
O
N
N
N
NH
H
3
C
N
S
N
H
O
Cl
S
CH
3
|
IC50 |
= |
20.0 |
nM |
492.03 |
CC(=O)N1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)csc4Cl)s3)nc(C)n2)CC1 |
Homo sapiens |
CHEMBL4807587 |
single protein format |
CHEMBL4855726 |
OBDepict
OH
N
N
HN
N
N
N
H
CH
3
N
S
NH
O
Cl
H
3
C
N
|
IC50 |
= |
30.0 |
nM |
504.02 |
Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)cc(NN2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807587 |
single protein format |
CHEMBL4857583 |
OBDepict
HO
N
N
N
N
N
H
CH
3
N
S
N
H
O
H
3
C
H
3
C
N
|
IC50 |
= |
30.6 |
nM |
468.59 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3C)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807587 |
single protein format |
CHEMBL4869199 |
OBDepict
HO
N
N
N
N
N
H
CH
3
N
S
N
H
O
H
3
C
Cl
N
|
IC50 |
= |
32.7 |
nM |
489.01 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3Cl)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807587 |
single protein format |
CHEMBL1090479 |
OBDepict
H
3
C
N
N
N
N
HN
H
N
O
H
3
C
CH
3
N
CH
3
CH
3
|
IC50 |
= |
70.0 |
nM |
507.64 |
CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1 |
Homo sapiens |
CHEMBL1104802 |
single protein format |
CHEMBL4878274 |
OBDepict
HO
N
N
N
N
N
H
CH
3
N
S
N
H
O
H
3
C
H
3
C
N
|
IC50 |
= |
132.0 |
nM |
468.59 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)ccnc3C)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807587 |
single protein format |
CHEMBL4850733 |
OBDepict
HO
N
N
N
N
N
H
CH
3
N
S
N
H
O
H
3
C
N
H
3
C
O
|
IC50 |
= |
169.0 |
nM |
458.55 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)noc3C)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807587 |
single protein format |
CHEMBL4865214 |
OBDepict
OH
N
N
N
N
N
H
CH
3
N
S
N
H
O
N
CH
3
|
IC50 |
= |
177.0 |
nM |
454.56 |
Cc1nc(Nc2ncc(C(=O)Nc3ncccc3C)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807587 |
single protein format |
CHEMBL3116050 |
OBDepict
F
N
N
N
H
CH
3
H
N
N
HN
N
H
N
N
CH
3
|
IC50 |
= |
190.0 |
nM |
353.37 |
C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1 |
Homo sapiens |
CHEMBL3117033 |
single protein format |
CHEMBL2380845 |
OBDepict
O
N
H
N
H
N
N
H
O
|
IC50 |
= |
211.0 |
nM |
406.45 |
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1 |
Homo sapiens |
CHEMBL2382834 |
single protein format |
CHEMBL4851745 |
OBDepict
CH
3
N
N
N
N
N
H
CH
3
N
S
N
H
O
Cl
CH
3
N
|
IC50 |
= |
302.0 |
nM |
458.98 |
Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)cc(N2CCN(C)CC2)n1 |
Homo sapiens |
CHEMBL4807587 |
single protein format |
CHEMBL4857318 |
OBDepict
OH
HN
N
N
N
H
CH
3
N
S
NH
O
Cl
CH
3
N
|
IC50 |
= |
302.0 |
nM |
419.9 |
Cc1nc(NCCO)cc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)n1 |
Homo sapiens |
CHEMBL4807587 |
single protein format |
CHEMBL4872654 |
OBDepict
OH
N
N
N
N
N
H
CH
3
N
S
N
H
O
CH
3
N
|
IC50 |
= |
336.0 |
nM |
454.56 |
Cc1nc(Nc2ncc(C(=O)Nc3cccnc3C)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807587 |
single protein format |
CHEMBL4865345 |
OBDepict
HO
N
N
N
N
N
H
CH
3
N
S
N
H
O
Br
H
3
C
N
|
IC50 |
= |
571.0 |
nM |
533.46 |
Cc1nc(Nc2ncc(C(=O)Nc3c(Br)ccnc3C)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807587 |
single protein format |