molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL1215000 |
|
IC50 |
= |
1.0 |
nM |
374.45 |
NC(=O)c1cc(-c2ccnc(Nc3ccccc3)c2)nc(N2CCNCC2)c1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1215151 |
OBDepict
H
N
N
N
N
N
H
N
NH
|
IC50 |
= |
1.0 |
nM |
403.53 |
c1cc(-c2cc(-c3cn[nH]c3)cc(N3CCNCC3)n2)cc(NC2CCCCC2)n1 |
Homo sapiens |
CHEMBL1219873 |
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 |
= |
1.33 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL4328573 |
single protein format |
CHEMBL1214998 |
OBDepict
NH
N
N
N
N
N
H
|
IC50 |
= |
2.0 |
nM |
388.52 |
c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1 |
Homo sapiens |
CHEMBL1219829 |
single protein format |
CHEMBL1215219 |
OBDepict
H
N
N
N
N
N
H
N
NH
O
|
IC50 |
= |
2.0 |
nM |
405.51 |
c1cc(-c2cc(-c3cn[nH]c3)cc(N3CCNCC3)n2)cc(NC2CCOCC2)n1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1215153 |
OBDepict
CH
3
HN
H
3
C
N
N
N
N
N
NH
H
|
IC50 |
= |
2.0 |
nM |
363.47 |
CC(C)Nc1cc(-c2cc(-c3cn[nH]c3)cc(N3CCNCC3)n2)ccn1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1215074 |
OBDepict
CH
3
N
N
NH
N
N
N
O
NH
2
HN
|
IC50 |
= |
7.0 |
nM |
378.44 |
Cn1ccc(Nc2cc(-c3cc(C(N)=O)cc(N4CCNCC4)n3)ccn2)n1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1215002 |
OBDepict
CH
3
NH
H
3
C
N
N
N
O
NH
2
HN
|
IC50 |
= |
8.0 |
nM |
340.43 |
CC(C)Nc1cc(-c2cc(C(N)=O)cc(N3CCNCC3)n2)ccn1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1215075 |
OBDepict
NH
2
O
N
N
NH
N
HN
Cl
|
IC50 |
= |
8.0 |
nM |
408.89 |
NC(=O)c1cc(-c2ccnc(Nc3ccccc3Cl)c2)nc(N2CCNCC2)c1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1214999 |
OBDepict
NH
2
O
N
N
NH
N
HN
|
IC50 |
= |
9.0 |
nM |
380.5 |
NC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1215001 |
OBDepict
NH
2
O
N
N
NH
N
HN
O
|
IC50 |
= |
9.0 |
nM |
382.47 |
NC(=O)c1cc(-c2ccnc(NC3CCOCC3)c2)nc(N2CCNCC2)c1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL4515390 |
OBDepict
CH
3
NH
2
H
N
H
N
N
OH
N
N
H
3
C
|
IC50 |
= |
9.0 |
nM |
338.42 |
CC[C@@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1 |
Homo sapiens |
CHEMBL4774310 |
cell-based format |
CHEMBL1214857 |
OBDepict
H
3
C
NH
CH
3
O
N
N
N
N
HN
O
|
IC50 |
= |
16.0 |
nM |
474.61 |
CC(C)NC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1 |
Homo sapiens |
CHEMBL1219829 |
single protein format |
CHEMBL4644939 |
OBDepict
OH
N
H
N
HN
|
IC50 |
= |
17.0 |
nM |
319.41 |
Oc1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1 |
Homo sapiens |
CHEMBL4619379 |
single protein format |
CHEMBL1215220 |
OBDepict
NH
2
O
N
N
H
H
HN
N
N
H
|
IC50 |
= |
18.0 |
nM |
380.5 |
NC(=O)c1cc(N[C@@H]2CCNC2)nc(-c2ccnc(NC3CCCCC3)c2)c1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1215077 |
OBDepict
H
3
C
NH
N
N
N
O
NH
2
HN
|
IC50 |
= |
31.0 |
nM |
326.4 |
CCNc1cc(-c2cc(C(N)=O)cc(N3CCNCC3)n2)ccn1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL4787572 |
OBDepict
NH
2
N
N
N
N
N
H
HN
|
IC50 |
= |
35.0 |
nM |
347.43 |
Nc1ncnc2c1c(-c1c[nH]c3ccccc13)nn2CC1CCNCC1 |
Homo sapiens |
CHEMBL4774310 |
cell-based format |
CHEMBL1215149 |
OBDepict
N
N
N
NH
N
NH
|
IC50 |
= |
35.0 |
nM |
356.43 |
N#Cc1cc(-c2ccnc(Nc3ccccc3)c2)nc(N2CCNCC2)c1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL4790321 |
OBDepict
OH
CH
3
CH
3
N
N
N
N
NH
2
N
H
|
IC50 |
= |
43.0 |
nM |
336.4 |
CC(C)(CO)Cn1nc(-c2c[nH]c3ccccc23)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL4774310 |
cell-based format |
CHEMBL1683440 |
OBDepict
N
N
H
CH
3
H
O
N
O
N
H
O
|
IC50 |
= |
48.0 |
nM |
430.51 |
C[C@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1 |
Homo sapiens |
CHEMBL1686346 |
single protein format |
CHEMBL4576165 |
OBDepict
CH
3
O
N
N
N
NH
2
N
N
N
H
3
C
|
IC50 |
= |
48.0 |
nM |
417.52 |
CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2n1 |
Homo sapiens |
CHEMBL4774310 |
cell-based format |
CHEMBL1672575 |
OBDepict
CH
3
O
N
N
S
S
O
HN
|
IC50 |
= |
50.0 |
nM |
267.33 |
COc1ncc2sc3c(c2n1)SCCNC3=O |
Homo sapiens |
CHEMBL1681588 |
single protein format |
CHEMBL4776166 |
OBDepict
H
2
N
N
N
N
N
N
H
|
IC50 |
= |
55.0 |
nM |
358.45 |
Nc1ncnc2c1c(-c1cccc3ccccc13)nn2CC1CCNCC1 |
Homo sapiens |
CHEMBL4774310 |
cell-based format |
CHEMBL1215076 |
OBDepict
H
2
N
O
N
N
N
NH
NH
|
IC50 |
= |
59.0 |
nM |
366.47 |
NC(=O)c1cc(-c2ccnc(NC3CCCC3)c2)nc(N2CCNCC2)c1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1215222 |
OBDepict
H
2
N
O
N
N
NH
H
CH
3
N
HN
|
IC50 |
= |
60.0 |
nM |
394.52 |
C[C@@H]1CN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1215152 |
OBDepict
H
N
N
N
N
N
H
N
NH
|
IC50 |
= |
62.0 |
nM |
403.53 |
c1cc(-c2cc(-c3cc[nH]n3)cc(N3CCNCC3)n2)cc(NC2CCCCC2)n1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1215150 |
OBDepict
N
N
N
HN
N
N
H
N
N
CH
3
|
IC50 |
= |
68.0 |
nM |
360.43 |
Cn1ccc(Nc2cc(-c3cc(C#N)cc(N4CCNCC4)n3)ccn2)n1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1215361 |
OBDepict
F
F
N
N
NH
N
HN
|
IC50 |
= |
76.0 |
nM |
387.48 |
FC(F)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1215223 |
OBDepict
H
2
N
O
N
N
NH
H
CH
3
N
HN
|
IC50 |
= |
86.0 |
nM |
394.52 |
C[C@H]1CN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL4779081 |
OBDepict
NH
2
N
N
N
N
N
H
3
C
CH
3
H
3
C
H
|
IC50 |
= |
94.0 |
nM |
306.37 |
CC(C)(C)n1nc(-c2c[nH]c3ccccc23)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL4774310 |
cell-based format |
CHEMBL1215360 |
OBDepict
F
F
F
N
N
HN
N
NH
|
IC50 |
= |
101.0 |
nM |
405.47 |
FC(F)(F)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL4640042 |
OBDepict
NH
2
N
H
N
N
H
|
IC50 |
= |
102.0 |
nM |
318.42 |
Nc1cccc(-c2cc(NC3CCCNC3)c3ccncc3c2)c1 |
Homo sapiens |
CHEMBL4619379 |
single protein format |
CHEMBL1215078 |
OBDepict
N
N
N
NH
N
NH
|
IC50 |
= |
130.0 |
nM |
362.48 |
N#Cc1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1933288 |
OBDepict
H
3
C
N
H
3
C
N
N
H
N
O
N
H
H
3
C
O
NH
|
IC50 |
= |
139.0 |
nM |
458.57 |
C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21 |
Homo sapiens |
CHEMBL1937077 |
single protein format |
CHEMBL4636488 |
OBDepict
H
NH
N
H
N
|
IC50 |
= |
144.0 |
nM |
303.41 |
c1ccc(-c2cc(N[C@H]3CCCNC3)c3ccncc3c2)cc1 |
Homo sapiens |
CHEMBL4619379 |
single protein format |
CHEMBL1215285 |
OBDepict
NH
2
N
N
O
NH
2
N
HN
|
IC50 |
= |
168.0 |
nM |
394.52 |
NC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCCC(N)C2)c1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL2205426 |
OBDepict
O
O
N
H
N
H
CH
3
H
3
C
CH
3
N
N
N
H
N
|
Ki |
= |
175.0 |
nM |
414.47 |
CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O |
Homo sapiens |
CHEMBL2209631 |
single protein format |
CHEMBL4645229 |
OBDepict
NH
2
N
H
N
N
H
|
IC50 |
= |
187.0 |
nM |
318.42 |
Nc1ccccc1-c1cc(NC2CCCNC2)c2ccncc2c1 |
Homo sapiens |
CHEMBL4619379 |
single protein format |
CHEMBL4643470 |
OBDepict
H
2
N
HN
N
|
IC50 |
= |
202.0 |
nM |
263.34 |
NCCNc1cc(-c2ccccc2)cc2cnccc12 |
Homo sapiens |
CHEMBL4619379 |
single protein format |
CHEMBL1215287 |
OBDepict
NH
2
N
N
O
NH
2
N
NH
|
IC50 |
= |
212.0 |
nM |
408.55 |
NCC1CCN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL1215286 |
OBDepict
CH
3
N
N
N
O
NH
2
N
NH
|
IC50 |
= |
238.0 |
nM |
394.52 |
CN1CCN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL4646995 |
OBDepict
NH
2
N
H
N
HN
|
IC50 |
= |
246.0 |
nM |
318.42 |
Nc1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1 |
Homo sapiens |
CHEMBL4619379 |
single protein format |
CHEMBL4641918 |
OBDepict
HN
N
H
N
|
IC50 |
= |
261.0 |
nM |
303.41 |
c1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1 |
Homo sapiens |
CHEMBL4619379 |
single protein format |
CHEMBL4648006 |
OBDepict
OH
N
H
N
N
H
|
IC50 |
= |
263.0 |
nM |
319.41 |
Oc1ccccc1-c1cc(NC2CCCNC2)c2ccncc2c1 |
Homo sapiens |
CHEMBL4619379 |
single protein format |
CHEMBL1450770 |
OBDepict
HO
O
NH
O
|
IC50 |
= |
280.0 |
nM |
217.22 |
O=C1NCCCc2c1oc1ccc(O)cc21 |
Homo sapiens |
CHEMBL1681588 |
single protein format |
CHEMBL4778331 |
OBDepict
NH
2
N
N
N
N
N
N
H
3
C
CH
3
H
3
C
H
|
IC50 |
= |
282.0 |
nM |
307.36 |
CC(C)(C)n1nc(-c2c[nH]c3cccnc23)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL4774310 |
cell-based format |
CHEMBL2042135 |
OBDepict
CH
3
N
CH
3
S
N
H
2
N
O
O
NH
2
H
3
C
H
F
F
F
|
IC50 |
= |
330.0 |
nM |
490.55 |
C[C@H](/C=CC(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O |
Homo sapiens |
CHEMBL2044163 |
single protein format |
CHEMBL1215288 |
OBDepict
H
2
N
O
N
N
NH
CH
3
CH
3
N
HN
|
IC50 |
= |
427.0 |
nM |
408.55 |
CC1(C)CN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL4744428 |
OBDepict
O
N
H
H
O
N
N
N
N
N
N
CH
3
H
3
C
|
IC50 |
<= |
500.0 |
nM |
433.52 |
CC(C)n1cnnc1-c1cccc(NC(=O)[C@H]2CN(c3ccc(C4CC4)nc3)CCO2)n1 |
Homo sapiens |
CHEMBL4727566 |
assay format |
CHEMBL1215221 |
OBDepict
NH
2
O
N
N
H
H
HN
N
N
H
|
IC50 |
= |
540.0 |
nM |
380.5 |
NC(=O)c1cc(N[C@H]2CCNC2)nc(-c2ccnc(NC3CCCCC3)c2)c1 |
Homo sapiens |
CHEMBL1219873 |
single protein format |
CHEMBL4642061 |
OBDepict
CH
3
NH
O
N
H
N
N
H
|
IC50 |
= |
762.0 |
nM |
360.46 |
CC(=O)Nc1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1 |
Homo sapiens |
CHEMBL4619379 |
single protein format |
CHEMBL573578 |
OBDepict
H
2
N
N
N
N
N
CH
3
H
3
C
CH
3
|
IC50 |
= |
786.0 |
nM |
331.42 |
CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL4774310 |
cell-based format |
CHEMBL378627 |
OBDepict
H
3
C
O
S
O
O
O
CH
3
N
H
O
H
3
C
N
NH
2
O
N
H
3
C
CH
3
|
Ki |
= |
950.0 |
nM |
448.5 |
COc1cc(S(C)(=O)=O)c(OC)cc1CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1 |
Homo sapiens |
CHEMBL863189 |
single protein format |
CHEMBL590109 |
OBDepict
H
2
N
N
N
N
NH
2
N
N
S
H
|
IC50 |
= |
950.0 |
nM |
425.52 |
NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21 |
Homo sapiens |
CHEMBL1072677 |
single protein format |