molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL3646774 |
|
IC50 |
= |
3.0 |
nM |
417.79 |
O=C(Nc1c(F)cccc1F)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)s1 |
Homo sapiens |
CHEMBL3705951 |
cell-based format |
CHEMBL3646776 |
OBDepict
CH
3
O
O
CH
3
S
N
H
O
F
F
|
IC50 |
= |
6.4 |
nM |
387.41 |
COC(=O)c1ccc(C)c(-c2ccc(C(=O)Nc3c(F)cccc3F)s2)c1 |
Homo sapiens |
CHEMBL3705951 |
cell-based format |
CHEMBL4857063 |
OBDepict
Cl
F
F
F
N
H
O
F
F
|
IC50 |
= |
8.0 |
nM |
411.76 |
O=C(Nc1ccc(-c2cc(C(F)(F)F)ccc2Cl)cc1)c1c(F)cccc1F |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL4868242 |
OBDepict
CH
3
N
O
N
H
3
C
O
N
H
O
F
F
|
IC50 |
= |
11.0 |
nM |
421.4 |
Cc1c(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)cccc1-c1nn(C)c(=O)o1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL3646775 |
OBDepict
O
NH
S
CH
3
N
Cl
F
F
F
|
IC50 |
= |
14.0 |
nM |
396.82 |
Cc1cnccc1NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)s1 |
Homo sapiens |
CHEMBL3705951 |
cell-based format |
CHEMBL4869725 |
OBDepict
CH
3
O
N
N
O
CH
3
N
H
O
F
Cl
|
IC50 |
= |
14.0 |
nM |
437.86 |
Cc1c(-c2ccc(NC(=O)c3c(F)cccc3Cl)cc2)cccc1-c1nn(C)c(=O)o1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL3646778 |
OBDepict
O
N
H
F
F
S
F
F
F
|
IC50 |
= |
16.5 |
nM |
383.34 |
O=C(Nc1ccc(-c2cccc(C(F)(F)F)c2)s1)c1c(F)cccc1F |
Homo sapiens |
CHEMBL3705951 |
cell-based format |
CHEMBL4868367 |
OBDepict
CH
3
N
N
N
O
O
N
H
CH
3
H
3
C
O
F
F
|
IC50 |
= |
32.0 |
nM |
450.45 |
CCc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL4861512 |
OBDepict
CH
3
N
O
N
N
H
H
3
C
O
O
F
F
|
IC50 |
= |
34.0 |
nM |
421.4 |
Cc1ccc(-c2nn(C)c(=O)o2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL4848840 |
OBDepict
O
N
CH
3
CH
3
O
H
3
C
N
N
HN
O
F
F
|
IC50 |
= |
34.0 |
nM |
436.42 |
Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL4868517 |
OBDepict
CH
3
O
N
N
N
O
O
N
H
CH
3
H
3
C
O
F
F
|
IC50 |
= |
50.0 |
nM |
452.42 |
COc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL4859192 |
OBDepict
O
N
H
3
C
CH
3
O
CH
3
N
N
N
H
O
F
F
|
IC50 |
= |
55.0 |
nM |
436.42 |
Cc1c(C2=NOC(C)(C)C2=O)cccc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL3646777 |
OBDepict
CH
3
O
O
CH
3
S
N
H
O
H
3
C
N
|
IC50 |
= |
58.5 |
nM |
366.44 |
COC(=O)c1ccc(C)c(-c2ccc(C(=O)Nc3ccncc3C)s2)c1 |
Homo sapiens |
CHEMBL3705951 |
cell-based format |
CHEMBL4859714 |
OBDepict
CH
3
N
N
N
O
N
N
H
H
3
C
O
O
F
F
|
IC50 |
= |
64.0 |
nM |
423.38 |
Cc1ccc(-c2nn(C)c(=O)o2)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL4855379 |
OBDepict
CH
3
N
N
N
O
O
N
H
CH
3
H
3
C
O
F
Cl
|
IC50 |
= |
64.8 |
nM |
452.87 |
Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2c(F)cccc2Cl)cn1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL4854994 |
OBDepict
O
N
CH
3
CH
3
O
H
3
C
HN
O
F
F
|
IC50 |
= |
69.0 |
nM |
434.44 |
Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL4872086 |
OBDepict
CH
3
N
N
O
O
H
3
C
N
H
O
F
F
|
IC50 |
= |
78.0 |
nM |
435.43 |
CCn1nc(-c2ccc(C)c(-c3ccc(NC(=O)c4c(F)cccc4F)cc3)c2)oc1=O |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL3646781 |
OBDepict
H
3
C
O
O
S
H
3
C
N
H
O
F
F
|
IC50 |
= |
87.0 |
nM |
387.41 |
COC(=O)c1cccc(-c2sc(NC(=O)c3c(F)cccc3F)cc2C)c1 |
Homo sapiens |
CHEMBL3705951 |
cell-based format |
CHEMBL4868543 |
OBDepict
O
N
CH
3
CH
3
O
H
3
C
N
N
HN
O
F
F
N
|
IC50 |
= |
94.4 |
nM |
437.41 |
Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2c(F)cncc2F)cn1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL3646780 |
OBDepict
CH
3
S
N
O
N
H
O
F
F
|
IC50 |
= |
94.8 |
nM |
396.42 |
Cc1ccc(-c2ncco2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)s1 |
Homo sapiens |
CHEMBL3705951 |
cell-based format |
CHEMBL3646779 |
OBDepict
CH
3
O
O
H
3
C
S
N
H
O
F
F
|
IC50 |
= |
103.6 |
nM |
387.41 |
COC(=O)c1ccc(C)c(-c2ccc(NC(=O)c3c(F)cccc3F)s2)c1 |
Homo sapiens |
CHEMBL3705951 |
cell-based format |
CHEMBL4848699 |
OBDepict
O
N
H
3
C
H
3
C
O
CH
3
N
N
HN
O
F
F
|
IC50 |
= |
150.0 |
nM |
436.42 |
Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(C(=O)Nc2c(F)cccc2F)cn1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL3646782 |
OBDepict
O
N
H
F
F
S
O
N
|
IC50 |
= |
164.4 |
nM |
382.39 |
O=C(Nc1ccc(-c2cccc(-c3cnco3)c2)s1)c1c(F)cccc1F |
Homo sapiens |
CHEMBL3705951 |
cell-based format |
CHEMBL4862512 |
OBDepict
O
N
H
3
C
H
3
C
O
CH
3
N
N
NH
O
Cl
|
IC50 |
= |
171.0 |
nM |
434.88 |
Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2ccccc2Cl)cn1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL4874097 |
OBDepict
O
N
CH
3
CH
3
O
H
3
C
N
HN
O
F
F
|
IC50 |
= |
178.0 |
nM |
435.43 |
Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)nc1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL4872805 |
OBDepict
CH
3
O
N
N
N
H
O
H
O
F
F
|
IC50 |
= |
227.0 |
nM |
407.38 |
Cc1ccc(-c2n[nH]c(=O)o2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL4871844 |
OBDepict
CH
3
N
N
N
O
N
H
CH
3
H
3
C
O
F
F
|
IC50 |
= |
328.0 |
nM |
422.44 |
Cc1ccc(C2=NOC(C)(C)C2)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1 |
Homo sapiens |
CHEMBL4834060 |
cell-based format |
CHEMBL4103753 |
OBDepict
O
HN
Cl
Cl
S
N
N
N
H
3
C
N
N
CH
3
O
|
IC50 |
= |
350.0 |
nM |
573.55 |
Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl |
Homo sapiens |
CHEMBL4822548 |
cell-based format |
CHEMBL4846844 |
OBDepict
O
N
H
Cl
Cl
S
N
N
N
H
N
N
CH
3
O
|
IC50 |
= |
450.0 |
nM |
559.52 |
Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)[nH]2)c2ccccc2c1=O |
Homo sapiens |
CHEMBL4822548 |
cell-based format |