molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL212431 |
|
IC50 |
= |
7.0 |
nM |
435.92 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCCCO)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL212531 |
OBDepict
OH
HO
H
O
N
H
N
H
2
N
O
N
NH
2
N
Cl
NH
2
|
IC50 |
= |
7.0 |
nM |
451.92 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OC[C@@H](O)CO)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL212432 |
OBDepict
OH
HO
O
N
H
N
H
2
N
O
N
NH
2
N
Cl
NH
2
|
IC50 |
= |
8.0 |
nM |
451.92 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCC(O)CO)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL211161 |
OBDepict
OH
O
N
H
N
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
9.0 |
nM |
421.89 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCCO)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL209303 |
OBDepict
OH
HO
H
O
N
H
N
H
2
N
O
N
NH
2
N
Cl
NH
2
|
IC50 |
= |
9.0 |
nM |
451.92 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OC[C@H](O)CO)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL214239 |
OBDepict
OH
N
H
N
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
14.0 |
nM |
391.86 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(CO)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL377986 |
OBDepict
CH
3
O
N
N
H
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
15.0 |
nM |
391.86 |
COc1ccc(CCCC/N=C(N)NC(=O)c2nc(Cl)c(N)nc2N)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL210876 |
OBDepict
OH
NH
N
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
17.0 |
nM |
377.84 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(O)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL211600 |
OBDepict
OH
O
N
H
N
NH
2
O
N
H
2
N
N
Cl
NH
2
|
IC50 |
= |
17.0 |
nM |
421.89 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1cccc(OCCO)c1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL380011 |
OBDepict
OH
N
H
N
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
20.0 |
nM |
377.84 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1cccc(O)c1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL379433 |
OBDepict
NH
2
N
N
H
O
N
NH
2
N
Cl
NH
2
O
O
HO
|
IC50 |
= |
20.0 |
nM |
449.9 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCCC(=O)O)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL212410 |
OBDepict
NH
2
N
N
H
O
N
NH
2
N
Cl
H
2
N
NH
2
|
IC50 |
= |
21.0 |
nM |
376.85 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(N)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL386222 |
OBDepict
NH
2
N
N
H
O
N
NH
2
N
Cl
H
2
N
S
O
O
OH
|
IC50 |
= |
21.0 |
nM |
441.9 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(S(=O)(=O)O)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL379756 |
OBDepict
CH
3
O
O
N
N
H
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
22.0 |
nM |
419.87 |
COC(=O)c1ccc(CCCC/N=C(N)NC(=O)c2nc(Cl)c(N)nc2N)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL214220 |
OBDepict
CH
3
O
O
N
N
H
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
25.0 |
nM |
393.84 |
COc1ccc(OCCC/N=C(N)NC(=O)c2nc(Cl)c(N)nc2N)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL212534 |
OBDepict
OH
OH
O
N
H
N
NH
2
O
N
H
2
N
N
Cl
NH
2
|
IC50 |
= |
26.0 |
nM |
451.92 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1cccc(OCC(O)CO)c1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL211658 |
OBDepict
HO
HO
O
N
H
N
H
2
N
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
28.0 |
nM |
451.92 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccccc1OCC(O)CO |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL209659 |
OBDepict
NH
2
N
N
H
O
N
NH
2
N
Cl
NH
2
|
IC50 |
= |
29.0 |
nM |
361.84 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccccc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL379066 |
OBDepict
NH
2
N
N
H
O
N
NH
2
N
Cl
NH
2
OH
|
IC50 |
= |
30.0 |
nM |
377.84 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccccc1O |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL208889 |
OBDepict
OH
O
N
H
N
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
31.0 |
nM |
421.89 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccccc1OCCO |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL211946 |
OBDepict
OH
O
NH
N
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
32.0 |
nM |
379.81 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCOc1ccc(O)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL211773 |
OBDepict
CH
3
O
O
N
N
H
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
41.0 |
nM |
393.84 |
COc1ccc(COCC/N=C(N)NC(=O)c2nc(Cl)c(N)nc2N)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL211072 |
OBDepict
NH
2
N
N
H
O
N
NH
2
N
Cl
H
2
N
OH
OH
|
IC50 |
= |
42.0 |
nM |
393.84 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(O)c(O)c1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL209017 |
OBDepict
OH
O
O
N
H
N
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
48.0 |
nM |
435.87 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCC(=O)O)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL211664 |
OBDepict
NH
2
N
N
H
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
50.0 |
nM |
347.81 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCc1ccccc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL213175 |
OBDepict
NH
2
N
N
H
O
N
NH
2
N
Cl
H
2
N
O
OH
|
IC50 |
= |
51.0 |
nM |
405.85 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(C(=O)O)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL208620 |
OBDepict
NH
2
N
N
H
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
58.0 |
nM |
389.89 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCCCc1ccccc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL209977 |
OBDepict
OH
NH
N
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
62.0 |
nM |
349.78 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCc1ccc(O)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL211221 |
OBDepict
OH
N
H
N
NH
2
O
N
H
2
N
N
Cl
NH
2
|
IC50 |
= |
64.0 |
nM |
391.86 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCCc1ccc(O)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL212579 |
OBDepict
NH
2
N
N
H
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
66.0 |
nM |
319.76 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCc1ccccc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL211611 |
OBDepict
NH
2
N
N
H
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
66.0 |
nM |
333.78 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCc1ccccc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL377239 |
OBDepict
NH
2
N
N
H
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
68.0 |
nM |
375.86 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCCc1ccccc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL380393 |
OBDepict
NH
2
N
N
H
O
N
NH
2
N
Cl
H
2
N
O
O
H
HO
H
H
OH
O
HO
H
OH
|
IC50 |
= |
73.0 |
nM |
553.96 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL209104 |
OBDepict
CH
3
O
N
NH
H
2
N
O
N
NH
2
N
Cl
NH
2
|
IC50 |
= |
77.0 |
nM |
405.89 |
COc1ccc(CCCCC/N=C(N)NC(=O)c2nc(Cl)c(N)nc2N)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL210966 |
OBDepict
CH
3
N
HN
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
87.0 |
nM |
313.79 |
CCCCCC/N=C(N)NC(=O)c1nc(Cl)c(N)nc1N |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL211793 |
OBDepict
OH
N
H
N
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
88.0 |
nM |
363.81 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCc1ccc(O)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL377688 |
OBDepict
H
2
N
N
NH
O
N
OH
H
2
N
N
Cl
NH
2
|
IC50 |
= |
107.0 |
nM |
273.68 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCO |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL210981 |
OBDepict
CH
3
N
N
H
NH
2
O
N
H
2
N
N
Cl
NH
2
|
IC50 |
= |
108.0 |
nM |
341.85 |
CCCCCCCC/N=C(N)NC(=O)c1nc(Cl)c(N)nc1N |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL210967 |
OBDepict
CH
3
O
N
N
H
NH
2
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
124.0 |
nM |
377.84 |
COc1ccc(CCC/N=C(N)NC(=O)c2nc(Cl)c(N)nc2N)cc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL211502 |
OBDepict
NH
HN
N
H
O
N
NH
2
N
Cl
H
2
N
|
IC50 |
= |
401.0 |
nM |
305.73 |
N=C(NC(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL210866 |
OBDepict
NH
2
N
N
H
O
N
NH
2
N
Cl
NH
2
|
IC50 |
= |
477.0 |
nM |
417.95 |
N/C(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCCCCCc1ccccc1 |
Homo sapiens |
CHEMBL868533 |
single protein format |
CHEMBL945 |
OBDepict
NH
2
NH
HN
O
N
NH
2
N
Cl
NH
2
|
IC50 |
= |
776.0 |
nM |
229.63 |
N=C(N)NC(=O)c1nc(Cl)c(N)nc1N |
Homo sapiens |
CHEMBL868533 |
single protein format |