molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL388978 |
|
IC50 |
= |
0.37 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL4328604 |
single protein format |
CHEMBL4859969 |
OBDepict
HO
N
N
N
N
N
H
CH
3
N
S
N
H
O
Cl
Cl
S
|
IC50 |
= |
2.0 |
nM |
514.46 |
Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)csc3Cl)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807588 |
single protein format |
CHEMBL1421 |
OBDepict
HO
N
N
N
N
N
H
CH
3
N
S
N
H
O
H
3
C
Cl
|
IC50 |
= |
3.0 |
nM |
488.02 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807588 |
single protein format |
CHEMBL3780091 |
OBDepict
O
N
H
NH
N
N
H
H
H
H
2
N
|
IC50 |
= |
4.0 |
nM |
323.4 |
N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1 |
Homo sapiens |
CHEMBL3784254 |
single protein format |
CHEMBL3326006 |
OBDepict
CH
3
N
H
N
N
N
H
H
OH
N
N
H
3
C
|
IC50 |
= |
5.75 |
nM |
476.67 |
CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1 |
Homo sapiens |
CHEMBL3363360 |
single protein format |
CHEMBL3770443 |
OBDepict
CH
3
HN
N
N
N
O
H
O
O
Cl
H
H
2
N
N
CH
3
|
IC50 |
= |
9.0 |
nM |
492.97 |
CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 |
Homo sapiens |
CHEMBL3772533 |
single protein format |
CHEMBL4847716 |
OBDepict
OH
N
N
N
N
N
H
CH
3
N
S
N
H
O
CH
3
S
Cl
|
IC50 |
= |
10.0 |
nM |
494.05 |
Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)csc3C)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807588 |
single protein 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 |
CHEMBL4807588 |
single protein format |
CHEMBL4867844 |
OBDepict
OH
N
N
N
N
N
H
CH
3
N
S
N
H
O
Cl
S
CH
3
|
IC50 |
= |
11.7 |
nM |
494.05 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807588 |
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 |
= |
25.0 |
nM |
492.03 |
CC(=O)N1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)csc4Cl)s3)nc(C)n2)CC1 |
Homo sapiens |
CHEMBL4807588 |
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 |
= |
60.0 |
nM |
504.02 |
Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)cc(NN2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807588 |
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 |
= |
119.0 |
nM |
468.59 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3C)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807588 |
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 |
= |
130.0 |
nM |
489.01 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3Cl)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807588 |
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 |
= |
138.0 |
nM |
458.98 |
Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)cc(N2CCN(C)CC2)n1 |
Homo sapiens |
CHEMBL4807588 |
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 |
= |
232.0 |
nM |
458.55 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)noc3C)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807588 |
single protein format |
CHEMBL4517408 |
OBDepict
CH
3
O
O
CH
3
O
H
3
C
N
CH
3
N
HN
|
IC50 |
= |
336.0 |
nM |
419.53 |
COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC |
Homo sapiens |
CHEMBL4626198 |
single protein format |
CHEMBL4872654 |
OBDepict
OH
N
N
N
N
N
H
CH
3
N
S
N
H
O
CH
3
N
|
IC50 |
= |
385.0 |
nM |
454.56 |
Cc1nc(Nc2ncc(C(=O)Nc3cccnc3C)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807588 |
single protein format |
CHEMBL4865214 |
OBDepict
OH
N
N
N
N
N
H
CH
3
N
S
N
H
O
N
CH
3
|
IC50 |
= |
427.0 |
nM |
454.56 |
Cc1nc(Nc2ncc(C(=O)Nc3ncccc3C)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807588 |
single protein format |
CHEMBL4857318 |
OBDepict
OH
HN
N
N
N
H
CH
3
N
S
NH
O
Cl
CH
3
N
|
IC50 |
= |
470.0 |
nM |
419.9 |
Cc1nc(NCCO)cc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)n1 |
Homo sapiens |
CHEMBL4807588 |
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 |
= |
641.0 |
nM |
468.59 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)ccnc3C)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4807588 |
single protein format |