molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL3088070 |
|
Ki |
= |
3.0 |
nM |
490.39 |
Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4ccc(Cl)cc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1 |
Homo sapiens |
CHEMBL3089691 |
single protein format |
CHEMBL370038 |
OBDepict
OH
O
H
2
N
H
HO
N
O
N
N
N
N
CH
3
|
Ki |
= |
3.89 |
nM |
254.21 |
Cn1nnc(-c2onc(O)c2C[C@H](N)C(=O)O)n1 |
Homo sapiens |
CHEMBL829620 |
cell-based format |
CHEMBL331696 |
OBDepict
HO
O
NH
2
H
N
N
O
N
Cl
H
O
|
Ki |
= |
16.7 |
nM |
234.6 |
N[C@@H](Cn1nc(Cl)c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL696974 |
cell-based format |
CHEMBL13378 |
OBDepict
OH
O
H
2
N
CH
3
O
HO
N
|
Ki |
= |
17.0 |
nM |
186.17 |
Cc1onc(O)c1CC(N)C(=O)O |
Homo sapiens |
CHEMBL697507 |
cell-based format |
CHEMBL331644 |
OBDepict
HO
O
NH
2
H
N
N
O
N
Br
H
O
|
Ki |
= |
19.3 |
nM |
279.05 |
N[C@@H](Cn1nc(Br)c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL696974 |
cell-based format |
CHEMBL123132 |
OBDepict
HO
O
NH
2
H
N
O
N
F
H
O
|
Ki |
= |
25.1 |
nM |
217.16 |
N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL696974 |
cell-based format |
CHEMBL121388 |
OBDepict
HO
O
NH
2
H
N
O
N
Cl
H
O
|
Ki |
= |
53.1 |
nM |
233.61 |
N[C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL696974 |
cell-based format |
CHEMBL370941 |
OBDepict
CH
3
N
N
N
N
O
N
HO
H
2
N
O
HO
|
Ki |
= |
80.2 |
nM |
268.23 |
CCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1 |
Homo sapiens |
CHEMBL829620 |
cell-based format |
CHEMBL121553 |
OBDepict
HO
O
NH
2
H
N
N
O
N
I
H
O
|
Ki |
= |
101.0 |
nM |
326.05 |
N[C@@H](Cn1nc(I)c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL696974 |
cell-based format |
CHEMBL333964 |
OBDepict
HO
O
NH
2
H
N
O
N
Br
H
O
|
Ki |
= |
101.0 |
nM |
278.06 |
N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL696974 |
cell-based format |
CHEMBL276815 |
OBDepict
OH
O
H
2
N
H
CH
3
O
HO
N
|
Ki |
= |
107.0 |
nM |
186.17 |
Cc1onc(O)c1C[C@H](N)C(=O)O |
Homo sapiens |
CHEMBL696974 |
cell-based format |
CHEMBL154535 |
OBDepict
HO
O
HN
O
N
OH
|
Ki |
= |
108.0 |
nM |
184.15 |
O=C(O)C1NCCc2c(O)noc21 |
Homo sapiens |
CHEMBL1634493 |
single protein format |
CHEMBL121191 |
OBDepict
OH
O
H
2
N
H
N
O
N
+
N
H
O
_
O
O
|
Ki |
= |
115.0 |
nM |
244.16 |
N[C@@H](Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL696974 |
cell-based format |
CHEMBL121915 |
OBDepict
HO
O
NH
2
H
N
O
N
I
H
O
|
Ki |
= |
176.0 |
nM |
325.06 |
N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL696974 |
cell-based format |
CHEMBL73698 |
OBDepict
HO
O
NH
2
O
N
Br
OH
|
Ki |
= |
250.0 |
nM |
251.04 |
NC(Cc1onc(O)c1Br)C(=O)O |
Homo sapiens |
CHEMBL697507 |
cell-based format |
CHEMBL222519 |
OBDepict
_
O
+
N
O
N
S
N
O
O
NH
2
HO
HO
|
Ki |
= |
260.0 |
nM |
336.29 |
NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12 |
Homo sapiens |
CHEMBL696973 |
single protein format |
CHEMBL429594 |
OBDepict
HO
O
NH
2
H
N
S
HO
N
|
Ki |
= |
323.0 |
nM |
189.2 |
N[C@@H](Cc1nsnc1O)C(=O)O |
Homo sapiens |
CHEMBL934441 |
cell-based format |
CHEMBL72366 |
OBDepict
HO
O
NH
2
O
N
Cl
OH
|
Ki |
= |
370.0 |
nM |
206.59 |
NC(Cc1onc(O)c1Cl)C(=O)O |
Homo sapiens |
CHEMBL697507 |
cell-based format |
CHEMBL120808 |
OBDepict
OH
O
H
2
N
H
N
N
O
N
CH
3
H
O
|
Ki |
= |
372.0 |
nM |
214.18 |
Cc1nn(C[C@H](N)C(=O)O)c(=O)[nH]c1=O |
Homo sapiens |
CHEMBL696974 |
cell-based format |
CHEMBL3088060 |
OBDepict
OH
O
H
HN
H
H
H
O
N
N
Cl
N
H
N
ClH
|
Ki |
= |
400.0 |
nM |
414.29 |
Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3ccc(Cl)cc3-c3nnn[nH]3)CC[C@H]2CN1 |
Homo sapiens |
CHEMBL3089691 |
single protein format |
CHEMBL122656 |
OBDepict
OH
O
H
2
N
H
N
N
O
N
H
O
|
Ki |
= |
461.0 |
nM |
200.15 |
N[C@@H](Cn1ncc(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL696974 |
cell-based format |
CHEMBL2092841 |
OBDepict
OH
O
NH
O
HO
N
|
Ki |
= |
494.0 |
nM |
184.15 |
O=C(O)C1Cc2c(O)noc2CN1 |
Homo sapiens |
CHEMBL1634493 |
single protein format |
CHEMBL402444 |
OBDepict
HO
O
NH
2
H
N
S
HO
N
|
Ki |
= |
531.0 |
nM |
189.2 |
N[C@H](Cc1nsnc1O)C(=O)O |
Homo sapiens |
CHEMBL934441 |
cell-based format |
CHEMBL122005 |
OBDepict
OH
O
H
2
N
H
N
O
N
H
O
|
Ki |
= |
898.0 |
nM |
199.17 |
N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL696974 |
cell-based format |
CHEMBL575060 |
OBDepict
OH
O
NH
2
H
O
OH
|
Ki |
= |
940.0 |
nM |
147.13 |
N[C@@H](CCC(=O)O)C(=O)O |
Homo sapiens |
CHEMBL696976 |
cell-based format |
CHEMBL506543 |
OBDepict
_
N
+
N
N
+
N
N
O
_
O
H
N
O
H
O
|
IC50 |
= |
1000.0 |
nM |
248.16 |
[N-]=[N+]=Nc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-] |
Homo sapiens |
CHEMBL966974 |
single protein format |