molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL388978 |
|
IC50 |
= |
0.159 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL4328598 |
single protein format |
CHEMBL4543618 |
OBDepict
CH
3
O
H
3
C
N
N
N
N
H
N
H
N
N
CH
3
H
N
O
F
F
F
|
IC50 |
= |
7.0 |
nM |
568.6 |
CC(C)Oc1cncnc1-c1ccc2nc(Nc3cc([C@@H](C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1 |
Homo sapiens |
CHEMBL4380525 |
cell-based format |
CHEMBL4847762 |
OBDepict
CH
3
H
3
C
O
O
N
N
N
NH
F
F
HO
|
IC50 |
= |
9.5 |
nM |
404.42 |
CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL4847469 |
OBDepict
H
3
C
CH
3
O
O
N
N
N
NH
F
F
HO
|
IC50 |
= |
12.0 |
nM |
418.44 |
CC(C)C1OC(=O)N(C2CCCCC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL4846725 |
OBDepict
CH
3
O
CH
3
O
N
N
N
NH
F
F
HO
|
IC50 |
= |
12.0 |
nM |
432.47 |
CCC(CC)C1OC(=O)N(C2CCCC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL573107 |
OBDepict
H
3
C
CH
3
N
H
3
C
N
O
N
CH
3
N
N
H
F
F
OH
|
IC50 |
= |
15.0 |
nM |
391.42 |
CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C |
Homo sapiens |
CHEMBL4623002 |
single protein format |
CHEMBL4870231 |
OBDepict
CH
3
N
O
O
N
N
N
H
CH
3
CH
3
F
F
HO
|
IC50 |
= |
15.0 |
nM |
432.47 |
CC1CCCC(N2C(=O)OC(C(C)C)c3cnc(Nc4cc(F)c(O)c(F)c4)nc32)C1 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL4870807 |
OBDepict
CH
3
CH
3
N
O
O
N
N
N
H
CH
3
H
3
C
F
F
OH
|
IC50 |
= |
15.5 |
nM |
406.43 |
CC(C)CCN1C(=O)OC(C(C)C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc21 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL4846978 |
OBDepict
CH
3
H
3
C
O
O
N
N
N
NH
F
HO
|
IC50 |
= |
18.0 |
nM |
386.43 |
CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(O)c(F)c3)ncc21 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL2064666 |
OBDepict
CH
3
O
HN
N
N
H
N
HN
Cl
H
O
H
H
O
H
2
N
H
|
IC50 |
= |
19.0 |
nM |
539.08 |
COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 |
Homo sapiens |
CHEMBL2067599 |
single protein format |
CHEMBL4845942 |
OBDepict
H
3
C
CH
3
O
O
N
N
N
HN
F
F
OH
|
IC50 |
= |
25.0 |
nM |
390.39 |
CC(C)C1OC(=O)N(C2CCC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL4872665 |
OBDepict
CH
3
N
O
O
N
N
NH
H
3
C
CH
3
F
F
HO
|
IC50 |
= |
28.5 |
nM |
432.47 |
CC1CCC(N2C(=O)OC(C(C)C)c3cnc(Nc4cc(F)c(O)c(F)c4)nc32)CC1 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL4852908 |
OBDepict
CH
3
H
3
C
O
O
N
N
N
NH
Cl
HO
|
IC50 |
= |
33.0 |
nM |
402.88 |
CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(O)c(Cl)c3)ncc21 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL4850890 |
OBDepict
CH
3
H
3
C
O
O
N
N
N
NH
O
F
F
HO
|
IC50 |
= |
54.9 |
nM |
406.39 |
CC(C)C1OC(=O)N(C2CCOC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL4856762 |
OBDepict
H
3
C
CH
3
N
O
O
N
N
N
H
CH
3
CH
3
HO
|
IC50 |
= |
84.0 |
nM |
370.45 |
CC(C)CCN1C(=O)OC(C(C)C)c2cnc(Nc3ccc(O)cc3)nc21 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL4869608 |
OBDepict
H
2
C
NH
O
N
O
O
N
CH
3
CH
3
N
HN
O
CH
3
N
N
CH
3
|
IC50 |
= |
117.0 |
nM |
543.63 |
C=CC(=O)Nc1cccc(N2C(=O)OC(C)(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL4538751 |
OBDepict
O
N
F
F
F
N
CH
3
H
N
N
H
N
N
H
N
N
CH
3
|
IC50 |
= |
170.0 |
nM |
524.55 |
Cc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1 |
Homo sapiens |
CHEMBL4380525 |
cell-based format |
CHEMBL4594167 |
OBDepict
CH
3
N
H
N
N
N
N
H
N
H
N
N
N
O
F
F
F
|
IC50 |
= |
177.0 |
nM |
525.54 |
CNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1 |
Homo sapiens |
CHEMBL4380525 |
cell-based format |
CHEMBL4566796 |
OBDepict
H
3
C
O
N
N
N
N
H
N
H
N
N
CH
3
H
N
O
F
F
F
|
IC50 |
= |
192.0 |
nM |
554.58 |
COCc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1 |
Homo sapiens |
CHEMBL4380525 |
cell-based format |
CHEMBL4537673 |
OBDepict
O
N
F
F
F
N
H
3
C
H
N
N
H
N
N
H
N
N
N
H
3
C
H
3
C
|
IC50 |
= |
276.0 |
nM |
553.59 |
C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1 |
Homo sapiens |
CHEMBL4380525 |
cell-based format |
CHEMBL4852557 |
OBDepict
CH
3
N
N
N
H
N
N
N
O
O
H
3
C
CH
3
|
IC50 |
= |
300.5 |
nM |
450.59 |
CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc21 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL4436188 |
OBDepict
O
N
F
F
F
N
H
3
C
H
N
HN
N
N
H
N
N
|
IC50 |
= |
325.0 |
nM |
566.63 |
C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CCC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1 |
Homo sapiens |
CHEMBL4380525 |
cell-based format |
CHEMBL4850184 |
OBDepict
CH
3
N
H
O
N
O
O
N
N
HN
CH
3
CH
3
F
F
OH
|
IC50 |
= |
395.0 |
nM |
469.45 |
CNC(=O)c1cccc(N2C(=O)OC(C(C)C)c3cnc(Nc4cc(F)c(O)c(F)c4)nc32)c1 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL4874868 |
OBDepict
H
3
C
CH
3
O
O
N
N
N
N
H
N
NH
|
IC50 |
= |
410.0 |
nM |
436.56 |
CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc21 |
Homo sapiens |
CHEMBL4841342 |
single protein format |
CHEMBL4552254 |
OBDepict
O
N
F
F
F
N
N
N
H
N
N
H
N
N
H
3
C
|
IC50 |
= |
434.0 |
nM |
510.52 |
Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1 |
Homo sapiens |
CHEMBL4380525 |
cell-based format |
CHEMBL4744428 |
OBDepict
O
N
H
H
O
N
N
N
N
N
N
CH
3
H
3
C
|
IC50 |
<= |
500.0 |
nM |
433.52 |
CC(C)n1cnnc1-c1cccc(NC(=O)[C@H]2CN(c3ccc(C4CC4)nc3)CCO2)n1 |
Homo sapiens |
CHEMBL4727565 |
assay format |
CHEMBL4453292 |
OBDepict
O
N
F
F
F
N
N
N
H
N
N
H
N
N
N
CH
3
CH
3
|
IC50 |
= |
528.0 |
nM |
539.57 |
CN(C)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1 |
Homo sapiens |
CHEMBL4380525 |
cell-based format |