molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4764496 |
|
IC50 |
= |
0.1 |
nM |
375.4 |
Cc1ccc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3cc(F)c(F)cc32)nc1 |
Homo sapiens |
CHEMBL4725099 |
cell-based format |
CHEMBL4741505 |
OBDepict
F
N
N
N
N
N
H
H
2
N
F
H
F
|
IC50 |
= |
0.2 |
nM |
362.36 |
N[C@@H]1CN(c2nc3ccc(F)cc3n2Cc2ncc(F)cn2)CC[C@H]1F |
Homo sapiens |
CHEMBL4725099 |
cell-based format |
CHEMBL4752852 |
OBDepict
F
N
N
N
N
H
NH
2
F
F
Cl
|
IC50 |
= |
0.3 |
nM |
395.82 |
N[C@@H]1CN(c2nc3cc(F)ccc3n2Cc2ccc(Cl)cn2)CCC1(F)F |
Homo sapiens |
CHEMBL4725099 |
cell-based format |
CHEMBL4753871 |
OBDepict
F
N
N
N
N
N
H
NH
2
H
F
F
|
IC50 |
= |
0.4 |
nM |
362.36 |
N[C@@H]1CN(c2nc3cc(F)ccc3n2Cc2ncc(F)cn2)CC[C@H]1F |
Homo sapiens |
CHEMBL4725099 |
cell-based format |
CHEMBL4776935 |
OBDepict
CH
3
O
F
N
N
N
N
N
H
NH
2
Cl
H
F
|
IC50 |
= |
0.4 |
nM |
408.84 |
COc1cc(F)c2nc(N3CC[C@@H](F)[C@H](N)C3)n(Cc3ncc(Cl)cn3)c2c1 |
Homo sapiens |
CHEMBL4725099 |
cell-based format |
CHEMBL4746182 |
OBDepict
F
N
N
N
N
H
H
2
N
F
H
F
|
IC50 |
= |
0.4 |
nM |
361.37 |
N[C@@H]1CN(c2nc3ccc(F)cc3n2Cc2ccc(F)cn2)CC[C@H]1F |
Homo sapiens |
CHEMBL4725099 |
cell-based format |
CHEMBL4129456 |
OBDepict
N
O
H
H
N
CH
3
H
H
NH
2
F
|
IC50 |
= |
3.0 |
nM |
369.48 |
C[C@]12CCC(F)=C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL2418809 |
OBDepict
CH
3
CH
3
N
O
N
Cl
S
N
H
F
O
O
|
IC50 |
= |
4.0 |
nM |
411.89 |
CC1CCCN(C(=O)c2nc(Nc3cc4c(cc3F)OCO4)sc2Cl)C1C |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL4129805 |
OBDepict
N
O
H
H
N
H
H
H
O
H
H
H
2
N
|
IC50 |
= |
8.0 |
nM |
365.48 |
N#Cc1ccc(O[C@@H]2[C@H]3[C@@H]4C[C@@H](CC4=O)[C@H]3C[C@H]2N2CCC[C@@H](N)C2)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL4129809 |
OBDepict
N
Cl
O
H
H
N
H
NH
2
|
IC50 |
= |
9.5 |
nM |
367.88 |
N#Cc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CCC[C@@H](N)C2)c(Cl)c1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL4127600 |
OBDepict
N
O
H
H
N
CH
3
H
H
NH
2
O
|
IC50 |
= |
11.0 |
nM |
367.49 |
C[C@]12CCC(=O)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL2418811 |
OBDepict
Cl
F
N
H
S
N
H
3
C
N
O
H
H
3
C
H
CH
3
|
IC50 |
= |
16.0 |
nM |
381.9 |
Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@H](C)[C@@H]1C |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL2418807 |
OBDepict
CH
3
H
3
C
N
O
N
S
N
H
O
O
|
IC50 |
= |
16.0 |
nM |
359.45 |
CC1CCCN(C(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)C1C |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL4126041 |
OBDepict
N
O
H
H
N
H
H
O
H
NH
2
|
IC50 |
= |
22.0 |
nM |
339.44 |
N#Cc1ccc(O[C@@H]2[C@@H]3CCC(=O)[C@@H]3C[C@H]2N2CCC[C@@H](N)C2)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL2418808 |
OBDepict
H
3
C
CH
3
N
O
N
CH
3
S
N
H
F
O
O
|
IC50 |
= |
25.0 |
nM |
391.47 |
Cc1sc(Nc2cc3c(cc2F)OCO3)nc1C(=O)N1CCCC(C)C1C |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL4128079 |
OBDepict
N
O
H
H
N
CH
3
H
H
NH
2
F
F
|
IC50 |
= |
30.0 |
nM |
389.49 |
C[C@]12CCC(F)(F)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL2418815 |
OBDepict
O
N
N
CH
3
CH
3
S
N
H
O
O
|
IC50 |
= |
32.0 |
nM |
407.5 |
Cc1sc(Nc2ccc3c(c2)OCO3)nc1C(=O)N1CCc2ccccc2C1C |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL4128782 |
OBDepict
H
3
C
O
N
H
H
3
C
H
O
H
N
H
H
2
N
N
|
IC50 |
= |
33.0 |
nM |
396.54 |
CO/N=C1CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL4127190 |
OBDepict
N
O
H
H
N
CH
3
H
H
NH
2
|
IC50 |
= |
37.0 |
nM |
353.51 |
C[C@]12CCCC[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL4125756 |
OBDepict
N
O
H
H
N
CH
3
H
H
NH
2
H
HO
|
IC50 |
= |
49.0 |
nM |
369.51 |
C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL2418810 |
OBDepict
CH
3
CH
3
N
O
N
CH
3
S
N
H
F
Cl
|
IC50 |
= |
50.0 |
nM |
381.9 |
Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCCC(C)C1C |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL4126989 |
OBDepict
N
O
H
H
N
CH
3
H
H
NH
2
H
O
H
3
C
|
IC50 |
= |
52.0 |
nM |
383.54 |
CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL2418814 |
OBDepict
O
N
N
CH
3
S
N
H
O
O
|
IC50 |
= |
63.0 |
nM |
393.47 |
CC1c2ccccc2CCN1C(=O)c1csc(Nc2ccc3c(c2)OCO3)n1 |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL2418806 |
OBDepict
CH
3
H
3
C
N
O
N
S
N
H
H
3
C
|
IC50 |
= |
80.0 |
nM |
329.47 |
Cc1ccc(Nc2nc(C(=O)N3CCCC(C)C3C)cs2)cc1 |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL2418813 |
OBDepict
O
N
N
S
N
H
O
O
|
IC50 |
= |
160.0 |
nM |
379.44 |
O=C(c1csc(Nc2ccc3c(c2)OCO3)n1)N1CCc2ccccc2C1 |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL4130214 |
OBDepict
N
O
H
H
N
H
H
O
H
NH
2
|
IC50 |
= |
160.0 |
nM |
325.41 |
N#Cc1ccc(O[C@@H]2[C@@H]3CC(=O)[C@@H]3C[C@H]2N2CCC[C@@H](N)C2)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL2418823 |
OBDepict
CH
3
N
O
N
S
N
H
O
O
|
IC50 |
= |
160.0 |
nM |
345.42 |
CC1CCN(C(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)CC1 |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL4567792 |
OBDepict
H
2
C
HO
H
3
C
H
H
2
C
CH
3
H
H
O
CH
3
H
3
C
O
H
2
N
|
IC50 |
= |
170.0 |
nM |
349.52 |
C=C[C@](C)(O)CC[C@H]1C(=C)C[C@H](OC(N)=O)[C@H]2C(C)(C)CCC[C@]12C |
Homo sapiens |
CHEMBL4377104 |
cell-based format |
CHEMBL4129002 |
OBDepict
N
O
H
H
N
CH
3
H
H
NH
2
H
F
F
|
IC50 |
= |
200.0 |
nM |
403.52 |
C[C@]12CC[C@H](C(F)F)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL4126938 |
OBDepict
N
O
H
H
N
H
3
C
H
H
H
2
N
CH
3
OH
|
IC50 |
= |
210.0 |
nM |
383.54 |
CC1(O)CC[C@@]2(C)[C@H](C[C@@H](N3CCC[C@@H](N)C3)[C@@H]2Oc2ccc(C#N)cc2)C1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL4458930 |
OBDepict
CH
2
O
CH
3
O
H
3
C
H
H
2
C
CH
3
H
H
O
CH
3
H
3
C
O
H
2
N
|
IC50 |
= |
250.0 |
nM |
391.55 |
C=C[C@@](C)(CC[C@H]1C(=C)C[C@H](OC(N)=O)[C@H]2C(C)(C)CCC[C@]12C)OC(C)=O |
Homo sapiens |
CHEMBL4377104 |
cell-based format |
CHEMBL4126435 |
OBDepict
N
O
H
H
N
H
3
C
H
H
H
2
N
N
O
H
3
C
CH
3
|
IC50 |
= |
280.0 |
nM |
436.6 |
CN(C)C(=O)/C=C1CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL4126528 |
OBDepict
N
O
H
H
N
CH
3
H
H
NH
2
O
|
IC50 |
= |
390.0 |
nM |
367.49 |
C[C@@]12CCC(=O)C[C@@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL2418818 |
OBDepict
H
3
C
N
O
N
S
N
H
CH
3
|
IC50 |
= |
400.0 |
nM |
315.44 |
Cc1ccc(Nc2nc(C(=O)N3CCC(C)CC3)cs2)cc1 |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL4127992 |
OBDepict
N
O
H
H
N
CH
3
H
H
NH
2
H
O
H
3
C
|
IC50 |
= |
440.0 |
nM |
383.54 |
CO[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL4129133 |
OBDepict
N
O
H
H
N
H
H
2
N
|
IC50 |
= |
500.0 |
nM |
285.39 |
N#Cc1ccc(O[C@@H]2CCC[C@H]2N2CCC[C@@H](N)C2)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL1506485 |
OBDepict
H
3
C
O
N
H
S
N
N
O
|
IC50 |
= |
500.0 |
nM |
365.46 |
COc1ccc(Nc2nc(C(=O)N3CCc4ccccc4C3)cs2)cc1 |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL4129913 |
OBDepict
N
O
H
H
N
CH
3
H
H
NH
2
H
HO
|
IC50 |
= |
560.0 |
nM |
369.51 |
C[C@]12CC[C@H](O)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL2418822 |
OBDepict
H
3
C
N
O
N
S
N
H
F
Cl
|
IC50 |
= |
630.0 |
nM |
353.85 |
CC1CCN(C(=O)c2csc(Nc3ccc(Cl)cc3F)n2)CC1 |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL2418824 |
OBDepict
H
3
C
N
H
S
N
N
O
H
3
C
|
IC50 |
= |
630.0 |
nM |
315.44 |
Cc1ccc(Nc2nc(C(=O)N3CCCCC3C)cs2)cc1 |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL4125839 |
OBDepict
N
Cl
O
H
H
N
H
H
2
N
|
IC50 |
= |
660.0 |
nM |
319.84 |
N#Cc1ccc(O[C@@H]2CCC[C@H]2N2CCC[C@@H](N)C2)c(Cl)c1 |
Homo sapiens |
CHEMBL4122824 |
cell-based format |
CHEMBL2418820 |
OBDepict
CH
3
O
N
H
S
N
N
O
H
3
C
|
IC50 |
= |
800.0 |
nM |
331.44 |
COc1ccc(Nc2nc(C(=O)N3CCC(C)CC3)cs2)cc1 |
Homo sapiens |
CHEMBL2422303 |
cell-based format |
CHEMBL2418819 |
OBDepict
CH
3
N
O
N
S
N
H
Cl
|
IC50 |
= |
800.0 |
nM |
335.86 |
CC1CCN(C(=O)c2csc(Nc3ccc(Cl)cc3)n2)CC1 |
Homo sapiens |
CHEMBL2422303 |
cell-based format |