molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4860979 |
|
IC50 |
= |
-120800.0 |
nM |
466.54 |
CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1 |
Homo sapiens |
CHEMBL4804483 |
cell-based format |
CHEMBL4859660 |
OBDepict
NH
2
N
F
+
N
O
NH
O
_
O
|
IC50 |
= |
-33400.0 |
nM |
378.36 |
Nc1ncc(-c2cccc([N+](=O)[O-])c2F)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804483 |
cell-based format |
CHEMBL4855542 |
OBDepict
NH
2
N
S
N
O
NH
|
IC50 |
= |
-25900.0 |
nM |
372.45 |
Nc1ncc(-c2cccc3ncsc23)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804483 |
cell-based format |
CHEMBL4439913 |
OBDepict
H
3
C
NH
O
N
N
O
O
H
3
C
H
3
C
CH
3
|
IC50 |
= |
0.3 |
nM |
365.43 |
CNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1 |
Homo sapiens |
CHEMBL4425337 |
assay format |
CHEMBL4470115 |
OBDepict
F
N
O
N
H
O
F
O
N
NH
2
N
NH
2
|
IC50 |
= |
0.3 |
nM |
550.53 |
Nc1ccc(C#Cc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2N)nc1 |
Homo sapiens |
CHEMBL4344880 |
cell-based format |
CHEMBL1171837 |
OBDepict
H
3
C
N
N
F
F
F
N
H
O
CH
3
N
N
N
|
IC50 |
= |
1.6 |
nM |
532.57 |
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 |
Homo sapiens |
CHEMBL4378731 |
cell-based format |
CHEMBL4455682 |
OBDepict
O
N
H
N
O
F
NH
O
O
N
F
|
IC50 |
= |
2.9 |
nM |
502.48 |
O=C(Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O |
Homo sapiens |
CHEMBL4344883 |
single protein format |
CHEMBL4476485 |
OBDepict
O
N
H
N
O
CH
3
HN
O
O
N
F
|
IC50 |
= |
8.0 |
nM |
498.51 |
Cc1cc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc1Oc1ccnc(NC(=O)C2CC2)c1 |
Homo sapiens |
CHEMBL4344883 |
single protein format |
CHEMBL4552106 |
OBDepict
H
3
C
O
NH
2
N
F
HN
O
O
N
F
|
IC50 |
= |
16.0 |
nM |
472.45 |
CC#Cc1c(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)ccnc1N |
Homo sapiens |
CHEMBL4344883 |
single protein format |
CHEMBL3823499 |
OBDepict
F
N
N
H
N
H
N
S
O
O
H
3
C
CH
3
H
3
C
|
IC50 |
= |
16.0 |
nM |
398.46 |
CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 |
Homo sapiens |
CHEMBL3825649 |
single protein format |
CHEMBL4438939 |
OBDepict
F
N
O
N
H
O
O
N
|
IC50 |
= |
50.0 |
nM |
451.46 |
O=C(Nc1ccc(Oc2ccncc2)c2ccccc12)c1cccn(-c2ccc(F)cc2)c1=O |
Homo sapiens |
CHEMBL4344883 |
single protein format |
CHEMBL4476076 |
OBDepict
O
N
H
N
O
CH
3
CH
3
HN
O
O
N
F
|
IC50 |
= |
88.0 |
nM |
512.54 |
Cc1cc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc(C)c1Oc1ccnc(NC(=O)C2CC2)c1 |
Homo sapiens |
CHEMBL4344883 |
single protein format |
CHEMBL4551490 |
OBDepict
O
N
H
N
O
CH
3
CH
3
HN
O
O
N
F
|
IC50 |
= |
91.0 |
nM |
512.54 |
Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C |
Homo sapiens |
CHEMBL4344883 |
single protein format |
CHEMBL509101 |
OBDepict
F
N
O
NH
O
F
O
N
N
H
|
IC50 |
= |
180.0 |
nM |
458.42 |
O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O |
Homo sapiens |
CHEMBL4344883 |
single protein format |
CHEMBL4434881 |
OBDepict
F
N
O
N
H
O
H
3
C
CH
3
O
N
|
IC50 |
= |
180.0 |
nM |
429.45 |
Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccncc2)c1C |
Homo sapiens |
CHEMBL4344883 |
single protein format |
CHEMBL4569395 |
OBDepict
H
3
C
O
O
H
H
3
C
O
H
CH
3
H
3
C
H
HO
H
H
H
3
C
O
|
IC50 |
= |
200.0 |
nM |
376.49 |
CC(=O)O[C@@H]1CCC(C)(C)[C@H]2C[C@@H](O)C3=C[C@@H](CCC(=O)[C@]12C)[C@H](C)C3=O |
Homo sapiens |
CHEMBL4378760 |
cell-based format |
CHEMBL2028663 |
OBDepict
H
2
N
N
N
S
N
H
3
C
H
3
C
CH
3
F
N
H
S
O
O
F
F
|
IC50 |
= |
250.0 |
nM |
519.57 |
CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 |
Homo sapiens |
CHEMBL4378747 |
cell-based format |
CHEMBL3735817 |
OBDepict
CH
3
N
N
N
N
N
N
S
|
IC50 |
= |
270.0 |
nM |
452.59 |
CN1CCN(c2ccc3nc(-c4cccc(-c5cccs5)c4)c(-c4ccncc4)n3n2)CC1 |
Homo sapiens |
CHEMBL3736773 |
cell-based format |
CHEMBL4434926 |
OBDepict
O
HN
O
N
N
H
CH
3
O
HN
|
IC50 |
= |
270.0 |
nM |
376.42 |
Cc1ccc(COC(=O)Nc2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1 |
Homo sapiens |
CHEMBL4344880 |
cell-based format |
CHEMBL3735315 |
OBDepict
CH
3
N
N
N
N
N
N
S
|
IC50 |
= |
300.0 |
nM |
452.59 |
CN1CCN(c2ccc3nc(-c4cccc(-c5ccsc5)c4)c(-c4ccncc4)n3n2)CC1 |
Homo sapiens |
CHEMBL3736773 |
cell-based format |
CHEMBL4542026 |
OBDepict
F
N
O
N
H
O
CH
3
CH
3
O
N
|
IC50 |
= |
320.0 |
nM |
429.45 |
Cc1cc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc(C)c1Oc1ccncc1 |
Homo sapiens |
CHEMBL4344883 |
single protein format |
CHEMBL4572309 |
OBDepict
F
N
O
N
H
O
F
O
N
|
IC50 |
= |
400.0 |
nM |
419.39 |
O=C(Nc1ccc(Oc2ccncc2)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O |
Homo sapiens |
CHEMBL4344883 |
single protein format |
CHEMBL3736408 |
OBDepict
CH
3
N
N
N
N
N
N
|
IC50 |
= |
450.0 |
nM |
446.56 |
CN1CCN(c2ccc3nc(-c4cccc(-c5ccccc5)c4)c(-c4ccncc4)n3n2)CC1 |
Homo sapiens |
CHEMBL3736773 |
cell-based format |
CHEMBL3735482 |
OBDepict
CH
3
N
N
N
N
N
N
|
IC50 |
= |
880.0 |
nM |
420.52 |
CN1CCN(c2ccc3nc(-c4cccc5ccccc45)c(-c4ccncc4)n3n2)CC1 |
Homo sapiens |
CHEMBL3736773 |
cell-based format |