molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL174588 |
|
Ki |
= |
0.34 |
nM |
325.41 |
CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1 |
Homo sapiens |
CHEMBL1647365 |
single protein format |
CHEMBL1645349 |
OBDepict
H
3
C
N
O
N
N
H
3
C
N
F
N
|
Ki |
= |
0.4 |
nM |
350.39 |
CCCN1Cc2cc(-c3nnn(-c4cccnc4[18F])c3C)ccc2C1=O |
Homo sapiens |
CHEMBL1647365 |
single protein format |
CHEMBL174588 |
OBDepict
CH
3
O
H
H
O
N
O
|
IC50 |
= |
0.55 |
nM |
325.41 |
CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1 |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL178690 |
OBDepict
CH
3
O
H
H
O
N
|
IC50 |
= |
0.56 |
nM |
309.41 |
CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCC4)CC1 |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL1645348 |
OBDepict
H
3
C
O
H
H
O
N
CH
3
H
H
H
|
Ki |
= |
0.87 |
nM |
310.43 |
CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1[11CH3] |
Homo sapiens |
CHEMBL1647365 |
single protein format |
CHEMBL2112967 |
OBDepict
CH
3
O
H
H
O
N
H
2
N
H
3
C
|
IC50 |
= |
1.0 |
nM |
312.41 |
CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1N |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL175463 |
OBDepict
CH
3
O
H
H
O
N
S
|
IC50 |
= |
2.0 |
nM |
327.45 |
CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCS4)CC1 |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL176279 |
OBDepict
CH
3
N
O
H
H
O
H
3
C
|
IC50 |
= |
3.0 |
nM |
311.43 |
CCCc1ccc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2n1 |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL1645352 |
OBDepict
H
3
C
N
N
N
F
N
N
|
IC50 |
= |
3.6 |
nM |
305.32 |
Cc1c(-c2ccc3ncccc3c2)nnn1-c1cccnc1F |
Homo sapiens |
CHEMBL1647364 |
single protein format |
CHEMBL1645350 |
OBDepict
CH
3
N
H
3
C
H
3
C
N
O
N
N
CH
3
N
F
N
|
Ki |
= |
3.9 |
nM |
357.42 |
Cc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1[18F] |
Homo sapiens |
CHEMBL1647365 |
single protein format |
CHEMBL178592 |
OBDepict
H
3
C
O
O
N
Cl
CH
3
|
IC50 |
= |
4.0 |
nM |
331.84 |
CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1Cl |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL1645351 |
OBDepict
CH
3
O
N
H
H
H
N
N
S
N
O
H
3
C
|
Ki |
= |
4.8 |
nM |
413.58 |
COCCN([11CH3])Cc1ccc2nc3sc(C(=O)N(C)C4CCCCC4)cn3c2c1 |
Homo sapiens |
CHEMBL1647365 |
single protein format |
CHEMBL1771388 |
OBDepict
CH
3
O
N
CH
3
N
N
S
N
O
H
H
H
|
Ki |
= |
4.8 |
nM |
413.58 |
COCCN(C)Cc1ccc2nc3sc(C(=O)N([11CH3])C4CCCCC4)cn3c2c1 |
Homo sapiens |
CHEMBL1772533 |
single protein format |
CHEMBL360728 |
OBDepict
CH
3
H
3
C
N
O
H
H
O
H
3
C
|
IC50 |
= |
6.0 |
nM |
325.45 |
CCCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1C |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL177519 |
OBDepict
CH
3
H
3
C
N
O
O
O
|
IC50 |
= |
7.0 |
nM |
333.39 |
CCc1cc2cc(C(=O)C3COc4ccccc4O3)ccc2nc1C |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL175377 |
OBDepict
CH
3
O
O
N
CH
3
H
3
C
|
IC50 |
= |
8.0 |
nM |
325.45 |
CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1CC |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL2112964 |
OBDepict
CH
3
O
H
H
O
N
F
H
3
C
|
IC50 |
= |
9.0 |
nM |
315.39 |
CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1F |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL369459 |
OBDepict
O
N
O
|
IC50 |
= |
14.0 |
nM |
303.36 |
O=C(Cc1ccccc1)c1ccc2nc3c(cc2c1)CCCO3 |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL2112048 |
OBDepict
O
H
H
CH
3
N
|
IC50 |
= |
16.0 |
nM |
321.46 |
C[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCCC4)CC1 |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL178741 |
OBDepict
CH
3
O
H
H
O
N
|
IC50 |
= |
18.0 |
nM |
337.46 |
CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCCC4)CC1 |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL174216 |
OBDepict
CH
3
O
H
H
O
N
N
H
3
C
|
IC50 |
= |
29.0 |
nM |
338.45 |
CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCN4C)CC1 |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL177586 |
OBDepict
CH
3
H
3
C
N
O
|
IC50 |
= |
51.0 |
nM |
289.38 |
CCc1cc2cc(C(=O)Cc3ccccc3)ccc2nc1C |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL177043 |
OBDepict
H
3
C
O
O
N
I
CH
3
|
IC50 |
= |
62.0 |
nM |
423.29 |
CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1I |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL178742 |
OBDepict
O
S
N
O
|
IC50 |
= |
74.0 |
nM |
309.39 |
O=C(Cc1ccsc1)c1ccc2nc3c(cc2c1)CCCO3 |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL177585 |
OBDepict
CH
3
CH
3
N
O
HO
|
IC50 |
= |
80.0 |
nM |
297.4 |
CCc1cc2cc(C(=O)C3CCC(O)CC3)ccc2nc1C |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL175699 |
OBDepict
H
3
C
O
H
H
O
N
CH
3
CH
3
|
IC50 |
= |
85.0 |
nM |
325.45 |
CCc1cc2cc(C(=O)C[C@H]3CC[C@@H](OC)CC3)ccc2nc1C |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL441844 |
OBDepict
H
3
C
O
O
N
OH
CH
3
|
IC50 |
= |
85.0 |
nM |
313.4 |
CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1O |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL175643 |
OBDepict
CH
3
O
O
N
O
CH
3
H
3
C
|
IC50 |
= |
94.0 |
nM |
327.42 |
CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1OC |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL367227 |
OBDepict
CH
3
O
N
H
N
CH
3
O
O
H
3
C
|
IC50 |
= |
105.0 |
nM |
370.49 |
CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1NCCOC |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL556070 |
OBDepict
O
N
N
O
|
Ki |
= |
110.0 |
nM |
366.51 |
O=C(C1CC1c1ccc(N2CCOCC2)nc1)C12CC3CC(CC(C3)C1)C2 |
Homo sapiens |
CHEMBL1063423 |
single protein format |
CHEMBL353547 |
OBDepict
O
N
O
|
IC50 |
= |
160.0 |
nM |
317.39 |
O=C(CCc1ccccc1)c1ccc2nc3c(cc2c1)CCCO3 |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL2112963 |
OBDepict
H
3
C
O
H
H
O
N
CH
3
N
|
IC50 |
= |
174.0 |
nM |
322.41 |
CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1C#N |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL2112965 |
OBDepict
H
3
C
O
H
H
O
N
H
3
C
S
|
IC50 |
= |
191.0 |
nM |
379.53 |
CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1-c1ccsc1 |
Homo sapiens |
CHEMBL874546 |
single protein format |
CHEMBL575060 |
OBDepict
OH
O
NH
2
H
O
OH
|
Ki |
= |
250.0 |
nM |
147.13 |
N[C@@H](CCC(=O)O)C(=O)O |
Homo sapiens |
CHEMBL895144 |
cell-based format |
CHEMBL176068 |
OBDepict
H
3
C
O
H
H
O
N
N
N
N
CH
3
|
IC50 |
= |
450.0 |
nM |
338.41 |
CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2n2nnnc12 |
Homo sapiens |
CHEMBL874546 |
single protein format |