molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL3932326 |
|
IC50 |
= |
1.3 |
nM |
399.88 |
COc1ccc(/C=N/NC(=O)CCn2cc(Cl)c3c(C)cccc32)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3926856 |
OBDepict
CH
3
O
N
N
N
H
O
N
H
3
C
H
3
C
|
IC50 |
= |
1.4 |
nM |
400.48 |
COc1cc(/C=N/NC(=O)CCn2cc(C)c3c(C)cccc32)cc2cccnc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3921169 |
OBDepict
H
3
C
O
O
H
3
C
N
N
H
O
N
H
3
C
H
3
C
|
IC50 |
= |
1.8 |
nM |
379.46 |
COc1ccc(/C=N/NC(=O)CCn2cc(C)c3c(C)cccc32)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3984818 |
OBDepict
CH
3
O
O
CH
3
N
F
N
H
O
N
H
3
C
H
3
C
|
IC50 |
= |
3.0 |
nM |
397.45 |
COc1cc(F)c(/C=N/NC(=O)CCn2cc(C)c3c(C)cccc32)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3890861 |
OBDepict
O
N
H
N
N
H
3
C
H
3
C
H
3
C
N
|
IC50 |
= |
5.0 |
nM |
384.48 |
Cc1cc(/C=N/NC(=O)CCn2cc(C)c3c(C)cccc32)cc2cccnc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3920665 |
OBDepict
CH
3
O
O
CH
3
N
N
H
O
N
CH
3
O
H
3
C
|
IC50 |
= |
6.0 |
nM |
395.46 |
COc1ccc(/C=N/NC(=O)CCn2cc(C)c3c(OC)cccc32)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3958181 |
OBDepict
H
3
C
O
O
H
3
C
N
N
H
O
N
H
3
C
H
3
C
|
IC50 |
= |
9.0 |
nM |
379.46 |
COc1ccc(/C=N/NC(=O)CCc2cn(C)c3c(C)cccc23)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3917255 |
OBDepict
CH
3
O
O
CH
3
N
N
H
O
N
CH
3
|
IC50 |
= |
12.0 |
nM |
365.43 |
COc1ccc(/C=N/NC(=O)CCn2ccc3c(C)cccc32)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3952275 |
OBDepict
CH
3
O
O
CH
3
N
N
H
O
N
CH
3
|
IC50 |
= |
17.0 |
nM |
365.43 |
COc1ccc(/C=N/NC(=O)CCn2cc(C)c3ccccc32)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3910957 |
OBDepict
O
N
H
N
N
H
3
C
H
3
C
O
O
|
IC50 |
= |
24.0 |
nM |
391.47 |
Cc1cccc2c1c(C)cn2CCC(=O)N/N=C/c1ccc2c(c1)OCCCO2 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3965696 |
OBDepict
O
NH
N
N
H
3
C
H
3
C
N
|
IC50 |
= |
30.0 |
nM |
370.46 |
Cc1cn(CCC(=O)N/N=C/c2cc(C)c3ncccc3c2)c2ccccc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3918456 |
OBDepict
CH
3
O
O
CH
3
N
NH
O
H
H
F
F
F
|
IC50 |
= |
37.0 |
nM |
392.38 |
COc1ccc(/C=N/NC(=O)[C@@H]2C[C@H]2c2cccc(C(F)(F)F)c2)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3949870 |
OBDepict
H
3
C
O
Cl
O
H
3
C
N
N
H
O
N
CH
3
CH
3
|
IC50 |
= |
38.0 |
nM |
413.91 |
COc1cc(/C=N/NC(=O)CCn2cc(C)c3c(C)cccc32)cc(Cl)c1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3954591 |
OBDepict
CH
3
O
O
CH
3
N
N
H
O
S
Cl
|
IC50 |
= |
40.0 |
nM |
364.85 |
COc1ccc(/C=N/NC(=O)CSc2cccc(Cl)c2)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3964050 |
OBDepict
CH
3
O
N
N
N
H
O
H
H
Cl
|
IC50 |
= |
45.0 |
nM |
379.85 |
COc1cc(/C=N/NC(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)cc2cccnc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3968083 |
OBDepict
H
3
C
O
O
N
NH
O
N
N
CH
3
CH
3
|
IC50 |
= |
46.0 |
nM |
456.55 |
COc1cc(/C=N/NC(=O)CCn2cc(C)c3c(C)cccc32)ccc1OCc1ccncc1 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3981183 |
OBDepict
CH
3
O
O
CH
3
N
N
H
NH
O
Cl
|
IC50 |
= |
51.0 |
nM |
361.83 |
COc1ccc(/C=N/NC(=O)NCCc2ccc(Cl)cc2)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3968112 |
OBDepict
CH
3
O
O
CH
3
N
N
H
O
N
CH
3
|
IC50 |
= |
51.0 |
nM |
365.43 |
COc1ccc(/C=N/NC(=O)CCc2cn(C)c3ccccc23)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3914721 |
OBDepict
H
3
C
O
O
N
NH
N
O
N
CH
3
CH
3
|
IC50 |
= |
53.0 |
nM |
456.55 |
COc1cc(/C=N/NC(=O)CCn2cc(C)c3c(C)cccc32)ccc1OCc1cccnc1 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3980338 |
OBDepict
CH
3
O
O
CH
3
N
N
H
O
S
H
3
C
Cl
|
IC50 |
= |
55.0 |
nM |
378.88 |
COc1ccc(/C=N/NC(=O)C(C)Sc2cccc(Cl)c2)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3918736 |
OBDepict
H
3
C
O
O
N
NH
N
N
O
N
CH
3
CH
3
|
IC50 |
= |
60.0 |
nM |
457.53 |
COc1cc(/C=N/NC(=O)CCn2cc(C)c3c(C)cccc32)ccc1OCc1cnccn1 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3974283 |
OBDepict
H
3
C
O
O
N
NH
N
O
N
CH
3
CH
3
|
IC50 |
= |
66.0 |
nM |
456.55 |
COc1cc(/C=N/NC(=O)CCn2cc(C)c3c(C)cccc32)ccc1OCc1ccccn1 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3971765 |
OBDepict
H
3
C
O
O
N
NH
O
N
CH
3
CH
3
|
IC50 |
= |
80.0 |
nM |
455.56 |
COc1cc(/C=N/NC(=O)CCn2cc(C)c3c(C)cccc32)ccc1OCc1ccccc1 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3944989 |
OBDepict
CH
3
O
N
N
N
H
O
H
H
|
IC50 |
= |
90.0 |
nM |
345.4 |
COc1cc(/C=N/NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc2cccnc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3893648 |
OBDepict
CH
3
O
N
N
N
H
O
N
CH
3
|
IC50 |
= |
120.0 |
nM |
386.46 |
COc1ccnc2ccc(/C=N/NC(=O)CCn3cc(C)c4ccccc43)cc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3942291 |
OBDepict
O
N
H
N
N
H
3
C
H
3
C
N
|
IC50 |
= |
160.0 |
nM |
370.46 |
Cc1cc(/C=N/NC(=O)CCc2cn(C)c3ccccc23)cc2cccnc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3928377 |
OBDepict
H
3
C
O
O
H
3
C
N
N
H
O
N
|
IC50 |
= |
170.0 |
nM |
351.41 |
COc1ccc(/C=N/NC(=O)CCn2ccc3ccccc32)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3965662 |
OBDepict
H
3
C
O
O
N
NH
N
N
O
N
CH
3
CH
3
|
IC50 |
= |
180.0 |
nM |
457.53 |
COc1cc(/C=N/NC(=O)CCn2cc(C)c3c(C)cccc32)ccc1OCc1cccnn1 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3899989 |
OBDepict
O
HN
N
N
CH
3
O
O
|
IC50 |
= |
180.0 |
nM |
377.44 |
Cc1cn(CCC(=O)N/N=C/c2ccc3c(c2)OCCCO3)c2ccccc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3951939 |
OBDepict
CH
3
O
O
CH
3
N
N
H
NH
O
|
IC50 |
= |
200.0 |
nM |
327.38 |
COc1ccc(/C=N/NC(=O)NCCc2ccccc2)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3931655 |
OBDepict
O
N
H
N
N
H
3
C
N
CH
3
|
IC50 |
= |
210.0 |
nM |
370.46 |
Cc1cnc2ccc(/C=N/NC(=O)CCn3cc(C)c4ccccc43)cc2c1 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3934816 |
OBDepict
CH
3
N
N
N
H
O
H
H
|
IC50 |
= |
240.0 |
nM |
329.4 |
Cc1cc(/C=N/NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc2cccnc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3935046 |
OBDepict
CH
3
O
O
CH
3
N
N
H
O
N
CH
3
HO
|
IC50 |
= |
260.0 |
nM |
395.46 |
COc1ccc(/C=N/NC(=O)CCn2cc(C)c3c(CO)cccc32)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3966655 |
OBDepict
Cl
N
N
N
H
O
H
H
|
IC50 |
= |
340.0 |
nM |
349.82 |
O=C(N/N=C/c1cc(Cl)c2ncccc2c1)[C@@H]1C[C@H]1c1ccccc1 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3971296 |
OBDepict
O
NH
N
N
H
3
C
N
|
IC50 |
= |
340.0 |
nM |
356.43 |
Cc1cn(CCC(=O)N/N=C/c2ccc3ncccc3c2)c2ccccc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3928916 |
OBDepict
O
N
H
N
N
CH
3
N
H
3
C
|
IC50 |
= |
370.0 |
nM |
370.46 |
Cc1ccnc2ccc(/C=N/NC(=O)CCn3cc(C)c4ccccc43)cc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3930285 |
OBDepict
H
3
C
O
N
H
H
N
H
O
N
CH
3
N
|
IC50 |
= |
410.0 |
nM |
360.42 |
COc1cccc([C@@H]2C[C@H]2C(=O)N/N=C/c2cc(C)c3ncccc3c2)n1 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3944040 |
OBDepict
O
NH
N
N
N
H
3
C
N
N
|
IC50 |
= |
430.0 |
nM |
358.41 |
Cc1cn(CCC(=O)N/N=C/c2ccc3nnccc3n2)c2ccccc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3978819 |
OBDepict
HO
O
O
H
3
C
N
N
H
O
N
CH
3
|
IC50 |
= |
500.0 |
nM |
409.49 |
COc1cc(/C=N/NC(=O)CCn2cc(C)c3ccccc32)ccc1OCCCO |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3955382 |
OBDepict
O
N
H
H
N
H
F
CH
3
N
|
IC50 |
= |
510.0 |
nM |
347.39 |
Cc1cc(/C=N/NC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)cc2cccnc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3969447 |
OBDepict
F
N
N
N
H
O
H
H
|
IC50 |
= |
550.0 |
nM |
333.37 |
O=C(N/N=C/c1cc(F)c2ncccc2c1)[C@@H]1C[C@H]1c1ccccc1 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3982510 |
OBDepict
CH
3
O
O
CH
3
N
N
H
O
H
H
N
|
IC50 |
= |
610.0 |
nM |
375.43 |
COc1ccc(/C=N/NC(=O)[C@@H]2C[C@H]2c2ccc3ccccc3n2)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3947573 |
OBDepict
Cl
H
H
N
H
O
N
Cl
N
|
IC50 |
= |
650.0 |
nM |
384.27 |
O=C(N/N=C/c1cc(Cl)c2ncccc2c1)[C@@H]1C[C@H]1c1cccc(Cl)c1 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3209049 |
OBDepict
CH
3
O
O
H
3
C
N
NH
O
S
|
IC50 |
= |
660.0 |
nM |
330.41 |
COc1ccc(/C=N/NC(=O)CSc2ccccc2)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3952534 |
OBDepict
CH
3
O
O
CH
3
N
N
H
O
N
N
CH
3
|
IC50 |
= |
680.0 |
nM |
366.42 |
COc1ccc(/C=N/NC(=O)CCn2cc(C)c3cccnc32)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3968552 |
OBDepict
O
HN
N
N
CH
3
O
N
CH
3
|
IC50 |
= |
750.0 |
nM |
376.46 |
Cc1cn(CCC(=O)N/N=C/c2ccc3c(c2)OCCN3C)c2ccccc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3950228 |
OBDepict
Cl
H
H
N
H
O
N
CH
3
N
|
IC50 |
= |
800.0 |
nM |
363.85 |
Cc1cc(/C=N/NC(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)cc2cccnc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3913484 |
OBDepict
CH
3
O
O
H
3
C
N
NH
O
N
|
IC50 |
= |
810.0 |
nM |
363.42 |
COc1ccc(/C=N/NC(=O)CCc2cnc3ccccc3c2)cc1OC |
Homo sapiens |
CHEMBL3880020 |
cell-based format |
CHEMBL3934275 |
OBDepict
O
NH
S
N
Cl
H
3
C
N
|
IC50 |
= |
830.0 |
nM |
369.88 |
Cc1cc(/C=N/NC(=O)CSc2cccc(Cl)c2)cc2cccnc12 |
Homo sapiens |
CHEMBL3880020 |
cell-based format |