molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4867931 |
|
IC50 |
= |
-40500.0 |
nM |
464.55 |
COc1cc(NS(=O)(=O)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1 |
Homo sapiens |
CHEMBL4804723 |
cell-based format |
CHEMBL4852125 |
OBDepict
CH
3
O
N
N
H
N
NH
N
N
CH
3
H
H
N
CH
3
Cl
|
IC50 |
= |
3.5 |
nM |
423.91 |
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(Cl)cn3)nc3cccc(OC)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4860332 |
OBDepict
H
3
C
O
Cl
HN
N
N
N
H
N
H
3
C
N
H
H
3
C
|
IC50 |
= |
6.0 |
nM |
422.92 |
CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(C)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4854871 |
OBDepict
CH
3
O
N
N
H
N
NH
N
N
CH
3
H
H
N
CH
3
F
|
IC50 |
= |
7.2 |
nM |
407.45 |
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4877302 |
OBDepict
CH
3
O
N
NH
N
N
H
N
N
H
H
3
C
O
H
3
C
Cl
|
IC50 |
= |
8.0 |
nM |
438.92 |
CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(OC)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4855000 |
OBDepict
CH
3
O
N
HN
N
N
H
N
N
H
CH
3
|
IC50 |
= |
10.0 |
nM |
388.48 |
CCc1cc(Nc2nc(NCCc3ccccc3)nc3cccc(OC)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4875929 |
OBDepict
H
3
C
N
H
N
N
H
N
N
HN
H
3
C
H
3
C
H
N
F
|
IC50 |
= |
11.0 |
nM |
391.45 |
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(C)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4874424 |
OBDepict
CH
3
O
N
NH
N
N
H
N
N
H
H
3
C
Cl
|
IC50 |
= |
16.0 |
nM |
408.89 |
CCc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3cccc(OC)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4847703 |
OBDepict
CH
3
O
N
NH
N
N
H
N
N
H
N
H
3
C
F
|
IC50 |
= |
18.0 |
nM |
393.43 |
CCc1cc(Nc2nc(NCc3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4876072 |
OBDepict
CH
3
N
H
N
NH
N
N
H
N
F
|
IC50 |
= |
20.0 |
nM |
376.44 |
CCc1cc(Nc2nc(NCCc3ccccc3)nc3cccc(F)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4871944 |
OBDepict
H
3
C
N
H
N
N
H
N
N
HN
F
H
3
C
H
CH
3
|
IC50 |
= |
27.0 |
nM |
390.47 |
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(C)cc3)nc3cccc(F)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4872426 |
OBDepict
CH
3
N
H
N
NH
N
N
H
N
CH
3
Cl
|
IC50 |
= |
27.0 |
nM |
392.89 |
CCc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3cccc(C)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4870615 |
OBDepict
H
3
C
N
H
N
N
H
N
N
HN
F
H
3
C
H
N
F
|
IC50 |
= |
29.0 |
nM |
395.42 |
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(F)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4846282 |
OBDepict
CH
3
O
Cl
N
H
N
N
N
H
N
N
H
CH
3
|
IC50 |
= |
40.0 |
nM |
408.89 |
CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3ccccc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4847311 |
OBDepict
H
3
C
N
H
N
N
H
N
N
HN
F
H
3
C
H
F
|
IC50 |
= |
41.0 |
nM |
394.43 |
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc3cccc(F)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
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 |
= |
61.7 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL4328437 |
single protein format |
CHEMBL4850937 |
OBDepict
CH
3
N
H
N
N
H
N
N
N
H
H
3
C
H
Cl
|
IC50 |
= |
70.0 |
nM |
392.89 |
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(Cl)cc3)nc3ccccc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4849245 |
OBDepict
CH
3
N
H
N
N
H
N
N
NH
F
CH
3
H
N
N
|
IC50 |
= |
91.0 |
nM |
402.44 |
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(C#N)cn3)nc3cccc(F)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4860927 |
OBDepict
CH
3
N
H
N
N
H
N
N
N
H
H
3
C
H
F
F
|
IC50 |
= |
100.0 |
nM |
394.43 |
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc3cc(F)ccc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4876138 |
OBDepict
H
3
C
N
H
N
HN
N
N
H
N
F
F
|
IC50 |
= |
110.0 |
nM |
394.43 |
CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3cccc(F)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4848826 |
OBDepict
CH
3
N
H
N
N
H
N
N
N
H
H
3
C
H
F
|
IC50 |
= |
120.0 |
nM |
376.44 |
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc3ccccc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4860406 |
OBDepict
CH
3
O
N
N
NH
N
H
N
N
CH
3
H
H
CH
3
F
|
IC50 |
= |
140.0 |
nM |
406.47 |
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc3ccc(OC)cc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4860226 |
OBDepict
CH
3
N
H
N
N
H
N
N
N
H
F
H
3
C
H
F
|
IC50 |
= |
160.0 |
nM |
394.43 |
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc3ccc(F)cc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4848792 |
OBDepict
CH
3
N
H
N
N
H
N
N
H
N
F
F
|
IC50 |
= |
180.0 |
nM |
394.43 |
CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3cc(F)ccc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4858397 |
OBDepict
H
3
C
N
H
N
N
H
N
N
H
N
F
|
IC50 |
= |
190.0 |
nM |
376.44 |
CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3ccccc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4875743 |
OBDepict
H
3
C
N
H
N
N
H
N
N
HN
F
H
3
C
H
N
N
F
|
IC50 |
= |
230.0 |
nM |
396.4 |
CCc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc3cccc(F)c23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4856820 |
OBDepict
CH
3
N
H
N
N
H
N
N
H
N
F
|
IC50 |
= |
250.0 |
nM |
362.41 |
CCc1cc(Nc2nc(NCc3ccc(F)cc3)nc3ccccc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4857672 |
OBDepict
CH
3
N
N
N
H
N
N
NH
F
CH
3
H
N
F
|
IC50 |
= |
280.0 |
nM |
395.42 |
CCn1cnc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(F)c23)c1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4876835 |
OBDepict
H
3
C
N
H
N
NH
N
N
HN
Cl
|
IC50 |
= |
280.0 |
nM |
404.91 |
CCc1cc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc3ccccc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4865412 |
OBDepict
CH
3
N
H
N
N
H
N
N
N
H
H
3
C
H
O
H
3
C
|
IC50 |
= |
290.0 |
nM |
388.48 |
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(OC)cc3)nc3ccccc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4856240 |
OBDepict
CH
3
N
H
N
N
H
N
N
H
N
F
F
|
IC50 |
= |
310.0 |
nM |
394.43 |
CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3ccc(F)cc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4869975 |
OBDepict
H
3
C
N
H
N
N
H
N
N
N
H
CH
3
H
F
|
IC50 |
= |
340.0 |
nM |
376.44 |
CCc1cc(Nc2nc(N[C@@H](C)c3cccc(F)c3)nc3ccccc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL3718518 |
OBDepict
OH
O
S
N
N
N
H
|
IC50 |
= |
417.0 |
nM |
361.43 |
O=C(O)CSc1nnc(-c2cccc(-c3ccc4ccccc4c3)c2)[nH]1 |
Homo sapiens |
CHEMBL3721076 |
single protein format |
CHEMBL3718739 |
OBDepict
H
3
C
O
Cl
N
N
N
H
S
O
OH
|
IC50 |
= |
426.0 |
nM |
375.84 |
COc1cc(Cl)cc(-c2cccc(-c3nnc(SCC(=O)O)[nH]3)c2)c1 |
Homo sapiens |
CHEMBL3721076 |
single protein format |
CHEMBL4865487 |
OBDepict
CH
3
N
H
N
N
H
N
N
N
H
H
3
C
H
Cl
F
|
IC50 |
= |
440.0 |
nM |
410.88 |
CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc3cc(Cl)ccc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL4875677 |
OBDepict
CH
3
O
N
N
NH
N
H
N
N
H
H
3
C
F
|
IC50 |
= |
460.0 |
nM |
406.47 |
CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3ccc(OC)cc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL60254 |
OBDepict
OH
HN
O
H
N
H
H
O
O
OH
HO
O
OH
O
HO
|
IC50 |
= |
490.0 |
nM |
550.52 |
O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1 |
Homo sapiens |
CHEMBL1106960 |
single protein format |
CHEMBL4568087 |
OBDepict
H
3
C
N
N
N
N
N
S
N
H
O
H
H
H
2
N
|
IC50 |
= |
500.0 |
nM |
421.53 |
Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1 |
Homo sapiens |
CHEMBL4479723 |
assay format |
CHEMBL3718989 |
OBDepict
CH
3
O
N
N
N
H
S
O
HO
|
IC50 |
= |
510.0 |
nM |
391.45 |
COc1ccc2cc(-c3cccc(-c4nnc(SCC(=O)O)[nH]4)c3)ccc2c1 |
Homo sapiens |
CHEMBL3721076 |
single protein format |
CHEMBL3716736 |
OBDepict
HO
O
S
N
N
N
H
+
N
CH
3
O
_
O
|
IC50 |
= |
751.0 |
nM |
294.29 |
Cc1ccc(-c2nnc(SCC(=O)O)[nH]2)cc1[N+](=O)[O-] |
Homo sapiens |
CHEMBL3721076 |
single protein format |
CHEMBL3717012 |
OBDepict
OH
O
S
N
N
N
H
S
|
IC50 |
= |
757.0 |
nM |
317.4 |
O=C(O)CSc1nnc(-c2cccc(-c3cccs3)c2)[nH]1 |
Homo sapiens |
CHEMBL3721076 |
single protein format |
CHEMBL3716413 |
OBDepict
N
N
N
N
H
S
O
OH
|
IC50 |
= |
919.0 |
nM |
336.38 |
N#Cc1cccc(-c2cccc(-c3nnc(SCC(=O)O)[nH]3)c2)c1 |
Homo sapiens |
CHEMBL3721076 |
single protein format |
CHEMBL4860741 |
OBDepict
CH
3
N
H
N
N
H
N
N
N
H
H
3
C
H
|
IC50 |
= |
960.0 |
nM |
364.5 |
CCc1cc(Nc2nc(N[C@@H](C)C3CCCCC3)nc3ccccc23)n[nH]1 |
Homo sapiens |
CHEMBL4810421 |
single protein format |
CHEMBL3717241 |
OBDepict
H
2
C
N
N
H
2
N
N
O
O
CH
3
|
IC50 |
= |
973.0 |
nM |
282.3 |
C=CCn1c(N)c(C(=O)OC)c2nc3ccccc3nc21 |
Homo sapiens |
CHEMBL3721076 |
single protein format |