molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL370038 |
|
Ki |
= |
5.22 |
nM |
254.21 |
Cn1nnc(-c2onc(O)c2C[C@H](N)C(=O)O)n1 |
Homo sapiens |
CHEMBL829619 |
cell-based format |
CHEMBL331696 |
OBDepict
HO
O
NH
2
H
N
N
O
N
Cl
H
O
|
Ki |
= |
7.1 |
nM |
234.6 |
N[C@@H](Cn1nc(Cl)c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL878883 |
cell-based format |
CHEMBL123132 |
OBDepict
HO
O
NH
2
H
N
O
N
F
H
O
|
Ki |
= |
14.7 |
nM |
217.16 |
N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL878883 |
cell-based format |
CHEMBL3823961 |
OBDepict
CH
3
O
N
S
N
S
N
N
H
O
|
IC50 |
= |
22.0 |
nM |
398.51 |
CCOCCN(c1ccc2[nH]c(=O)sc2c1)c1nc(-c2ccccn2)cs1 |
Homo sapiens |
CHEMBL3825093 |
cell-based format |
CHEMBL13378 |
OBDepict
OH
O
H
2
N
CH
3
O
HO
N
|
Ki |
= |
22.0 |
nM |
186.17 |
Cc1onc(O)c1CC(N)C(=O)O |
Homo sapiens |
CHEMBL701247 |
cell-based format |
CHEMBL331644 |
OBDepict
HO
O
NH
2
H
N
N
O
N
Br
H
O
|
Ki |
= |
29.0 |
nM |
279.05 |
N[C@@H](Cn1nc(Br)c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL878883 |
cell-based format |
CHEMBL313747 |
OBDepict
H
2
N
HN
NH
N
H
O
N
H
O
HN
H
O
O
NH
2
OH
HO
|
IC50 |
= |
40.0 |
nM |
565.72 |
NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O |
Homo sapiens |
CHEMBL1108138 |
cell-based format |
CHEMBL3822825 |
OBDepict
O
S
N
H
CH
3
H
N
N
N
|
IC50 |
= |
50.9 |
nM |
322.39 |
C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1 |
Homo sapiens |
CHEMBL3825093 |
cell-based format |
CHEMBL3823445 |
OBDepict
F
N
N
N
CH
3
H
S
N
H
O
|
IC50 |
= |
53.6 |
nM |
340.38 |
C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(F)cn2)n1 |
Homo sapiens |
CHEMBL3825093 |
cell-based format |
CHEMBL3822572 |
OBDepict
CH
3
N
N
N
S
N
N
N
N
H
|
IC50 |
= |
53.9 |
nM |
387.47 |
Cn1ccc(CN(c2ccc3[nH]ncc3c2)c2nc(-c3ccccn3)cs2)n1 |
Homo sapiens |
CHEMBL3825093 |
cell-based format |
CHEMBL3823351 |
OBDepict
OH
N
N
N
CH
3
H
S
N
H
O
|
IC50 |
= |
61.6 |
nM |
366.45 |
C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCO)cn2)n1 |
Homo sapiens |
CHEMBL3825093 |
cell-based format |
CHEMBL121388 |
OBDepict
HO
O
NH
2
H
N
O
N
Cl
H
O
|
Ki |
= |
65.0 |
nM |
233.61 |
N[C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL878883 |
cell-based format |
CHEMBL147182 |
OBDepict
NH
2
N
H
N
H
O
N
H
O
H
3
C
OH
|
Ki |
= |
65.0 |
nM |
434.63 |
CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN |
Homo sapiens |
CHEMBL680870 |
cell-based format |
CHEMBL3823394 |
OBDepict
OH
O
N
N
N
CH
3
H
S
N
H
O
|
IC50 |
= |
65.3 |
nM |
382.45 |
C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1 |
Homo sapiens |
CHEMBL3825093 |
cell-based format |
CHEMBL3823131 |
OBDepict
CH
3
N
S
N
S
N
N
H
O
|
IC50 |
= |
70.0 |
nM |
340.43 |
CN(c1ccc2[nH]c(=O)sc2c1)c1nc(-c2ccccn2)cs1 |
Homo sapiens |
CHEMBL3825093 |
cell-based format |
CHEMBL121553 |
OBDepict
HO
O
NH
2
H
N
N
O
N
I
H
O
|
Ki |
= |
73.9 |
nM |
326.05 |
N[C@@H](Cn1nc(I)c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL878883 |
cell-based format |
CHEMBL333964 |
OBDepict
HO
O
NH
2
H
N
O
N
Br
H
O
|
Ki |
= |
92.0 |
nM |
278.06 |
N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL878883 |
cell-based format |
CHEMBL276815 |
OBDepict
OH
O
H
2
N
H
CH
3
O
HO
N
|
Ki |
= |
103.0 |
nM |
186.17 |
Cc1onc(O)c1C[C@H](N)C(=O)O |
Homo sapiens |
CHEMBL878883 |
cell-based format |
CHEMBL3823222 |
OBDepict
CH
3
N
N
S
N
N
H
O
|
IC50 |
= |
122.0 |
nM |
322.39 |
CC(c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1 |
Homo sapiens |
CHEMBL3825093 |
cell-based format |
CHEMBL72366 |
OBDepict
HO
O
NH
2
O
N
Cl
OH
|
Ki |
= |
130.0 |
nM |
206.59 |
NC(Cc1onc(O)c1Cl)C(=O)O |
Homo sapiens |
CHEMBL701247 |
cell-based format |
CHEMBL152879 |
OBDepict
NH
2
N
H
N
H
O
N
H
O
H
3
C
OH
|
Ki |
= |
135.0 |
nM |
434.63 |
CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCNCCCCCCCN |
Homo sapiens |
CHEMBL680869 |
cell-based format |
CHEMBL269192 |
OBDepict
NH
2
N
H
N
H
O
NH
O
CH
3
H
3
C
CH
3
HO
|
Ki |
= |
140.0 |
nM |
448.65 |
CC(C)(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN |
Homo sapiens |
CHEMBL680869 |
cell-based format |
CHEMBL370941 |
OBDepict
CH
3
N
N
N
N
O
N
HO
H
2
N
O
HO
|
Ki |
= |
145.0 |
nM |
268.23 |
CCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1 |
Homo sapiens |
CHEMBL829619 |
cell-based format |
CHEMBL3823274 |
OBDepict
CH
3
N
S
N
N
N
N
H
|
IC50 |
= |
147.0 |
nM |
307.38 |
CN(c1ccc2[nH]ncc2c1)c1nc(-c2ccccn2)cs1 |
Homo sapiens |
CHEMBL3825093 |
cell-based format |
CHEMBL402444 |
OBDepict
HO
O
NH
2
H
N
S
HO
N
|
Ki |
= |
150.0 |
nM |
189.2 |
N[C@H](Cc1nsnc1O)C(=O)O |
Homo sapiens |
CHEMBL934442 |
cell-based format |
CHEMBL3823817 |
OBDepict
O
S
N
H
CH
3
H
N
N
N
HO
CH
3
CH
3
|
IC50 |
= |
160.0 |
nM |
408.53 |
C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCC(C)(C)O)cn2)n1 |
Homo sapiens |
CHEMBL3825093 |
cell-based format |
CHEMBL122656 |
OBDepict
OH
O
H
2
N
H
N
N
O
N
H
O
|
Ki |
= |
163.0 |
nM |
200.15 |
N[C@@H](Cn1ncc(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL878883 |
cell-based format |
CHEMBL121915 |
OBDepict
HO
O
NH
2
H
N
O
N
I
H
O
|
Ki |
= |
163.0 |
nM |
325.06 |
N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL878883 |
cell-based format |
CHEMBL422515 |
OBDepict
NH
2
N
H
N
H
O
N
H
O
H
3
C
OH
|
Ki |
= |
168.0 |
nM |
434.63 |
CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN |
Homo sapiens |
CHEMBL680870 |
cell-based format |
CHEMBL213645 |
OBDepict
NH
2
NH
NH
O
N
H
H
O
CH
3
HO
|
Ki |
= |
168.0 |
nM |
434.63 |
CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN |
Homo sapiens |
CHEMBL1108951 |
cell-based format |
CHEMBL73698 |
OBDepict
HO
O
NH
2
O
N
Br
OH
|
Ki |
= |
170.0 |
nM |
251.04 |
NC(Cc1onc(O)c1Br)C(=O)O |
Homo sapiens |
CHEMBL701247 |
cell-based format |
CHEMBL152736 |
OBDepict
NH
2
N
H
N
H
O
N
H
O
OH
|
Ki |
= |
170.0 |
nM |
494.68 |
NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1 |
Homo sapiens |
CHEMBL680869 |
cell-based format |
CHEMBL345521 |
OBDepict
NH
2
N
H
N
H
O
NH
O
N
HO
|
Ki |
= |
170.0 |
nM |
469.63 |
NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccn1 |
Homo sapiens |
CHEMBL680869 |
cell-based format |
CHEMBL429594 |
OBDepict
HO
O
NH
2
H
N
S
HO
N
|
Ki |
= |
185.0 |
nM |
189.2 |
N[C@@H](Cc1nsnc1O)C(=O)O |
Homo sapiens |
CHEMBL934442 |
cell-based format |
CHEMBL152425 |
OBDepict
NH
2
N
H
N
H
O
NH
O
N
HO
|
Ki |
= |
210.0 |
nM |
469.63 |
NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1cccnc1 |
Homo sapiens |
CHEMBL680869 |
cell-based format |
CHEMBL120808 |
OBDepict
OH
O
H
2
N
H
N
N
O
N
CH
3
H
O
|
Ki |
= |
240.0 |
nM |
214.18 |
Cc1nn(C[C@H](N)C(=O)O)c(=O)[nH]c1=O |
Homo sapiens |
CHEMBL878883 |
cell-based format |
CHEMBL153995 |
OBDepict
NH
2
N
H
N
H
O
NH
O
HO
|
Ki |
= |
240.0 |
nM |
474.69 |
NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCCC1 |
Homo sapiens |
CHEMBL680869 |
cell-based format |
CHEMBL352030 |
OBDepict
NH
2
N
H
N
H
O
NH
O
HO
|
Ki |
= |
250.0 |
nM |
468.64 |
NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1 |
Homo sapiens |
CHEMBL680869 |
cell-based format |
CHEMBL350228 |
OBDepict
NH
2
HN
NH
O
HN
O
HO
|
Ki |
= |
250.0 |
nM |
482.67 |
NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)Cc1ccccc1 |
Homo sapiens |
CHEMBL680869 |
cell-based format |
CHEMBL154012 |
OBDepict
NH
2
N
H
N
H
O
N
H
O
OH
|
Ki |
= |
254.0 |
nM |
496.7 |
NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1ccccc1 |
Homo sapiens |
CHEMBL680869 |
cell-based format |
CHEMBL121191 |
OBDepict
OH
O
H
2
N
H
N
O
N
+
N
H
O
_
O
O
|
Ki |
= |
279.0 |
nM |
244.16 |
N[C@@H](Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL878883 |
cell-based format |
CHEMBL355977 |
OBDepict
NH
2
HN
NH
O
HN
O
CH
3
HO
|
Ki |
= |
280.0 |
nM |
420.6 |
CCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN |
Homo sapiens |
CHEMBL680869 |
cell-based format |
CHEMBL153017 |
OBDepict
NH
2
N
H
N
H
O
N
H
O
H
3
C
OH
|
Ki |
= |
287.0 |
nM |
434.63 |
CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCN |
Homo sapiens |
CHEMBL680869 |
cell-based format |
CHEMBL422161 |
OBDepict
NH
2
N
H
N
H
O
N
H
O
CH
3
OH
|
Ki |
= |
300.0 |
nM |
406.57 |
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN |
Homo sapiens |
CHEMBL680869 |
cell-based format |
CHEMBL153996 |
OBDepict
NH
2
N
H
N
H
O
NH
O
N
HO
|
Ki |
= |
330.0 |
nM |
469.63 |
NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccncc1 |
Homo sapiens |
CHEMBL680869 |
cell-based format |
CHEMBL154184 |
OBDepict
H
3
C
NH
O
N
H
OH
HN
OH
NH
2
|
Ki |
= |
350.0 |
nM |
436.64 |
CCCC(=O)NC(Cc1ccc(O)cc1)C(O)NCCCNCCCCCCCCN |
Homo sapiens |
CHEMBL680870 |
cell-based format |
CHEMBL3823956 |
OBDepict
CH
3
N
N
N
N
N
N
H
|
IC50 |
= |
353.0 |
nM |
290.33 |
CN(c1ccc2[nH]ncc2c1)c1ccn(-c2ccccn2)n1 |
Homo sapiens |
CHEMBL3825093 |
cell-based format |
CHEMBL122005 |
OBDepict
OH
O
H
2
N
H
N
O
N
H
O
|
Ki |
= |
386.0 |
nM |
199.17 |
N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O |
Homo sapiens |
CHEMBL878883 |
cell-based format |
CHEMBL434273 |
OBDepict
NH
2
N
H
N
H
O
N
H
O
H
3
C
OH
|
Ki |
= |
410.0 |
nM |
434.63 |
CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCNCCN |
Homo sapiens |
CHEMBL680870 |
cell-based format |
CHEMBL152153 |
OBDepict
NH
2
N
H
N
H
O
N
H
O
H
3
C
OH
|
Ki |
= |
468.0 |
nM |
434.63 |
CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCNCCCCCN |
Homo sapiens |
CHEMBL680870 |
cell-based format |
CHEMBL1214124 |
OBDepict
N
O
N
N
|
IC50 |
= |
485.0 |
nM |
349.39 |
N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O |
Homo sapiens |
CHEMBL3825094 |
cell-based format |
CHEMBL3823247 |
OBDepict
O
S
N
H
CH
3
H
N
N
N
|
IC50 |
= |
615.0 |
nM |
322.39 |
C[C@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1 |
Homo sapiens |
CHEMBL3825093 |
cell-based format |
CHEMBL299180 |
OBDepict
H
NH
2
O
HO
O
OH
CH
3
CH
3
|
Ki |
= |
700.0 |
nM |
201.22 |
CC(C)/C=C(C[C@H](N)C(=O)O)C(=O)O |
Homo sapiens |
CHEMBL701240 |
cell-based format |
CHEMBL152410 |
OBDepict
H
3
C
NH
O
N
H
O
OH
NH
NH
2
|
Ki |
= |
1000.0 |
nM |
462.68 |
CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN |
Homo sapiens |
CHEMBL680869 |
cell-based format |