molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL45198 |
|
Ki |
= |
0.5 |
nM |
386.48 |
Cc1csc(-c2cc(-c3ccncc3)c3n(c2=O)CCCc2ccncc2-3)n1 |
Homo sapiens |
CHEMBL2327956 |
single protein format |
CHEMBL306422 |
OBDepict
CH
3
N
N
N
O
N
N
N
N
N
O
H
3
C
|
Ki |
= |
0.61 |
nM |
362.35 |
Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1 |
Homo sapiens |
CHEMBL4403719 |
single protein format |
CHEMBL373250 |
OBDepict
F
F
N
N
N
N
O
H
3
C
H
3
C
CH
3
N
N
CH
3
N
|
Ki |
= |
0.7 |
nM |
399.41 |
Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C |
Homo sapiens |
CHEMBL2327956 |
single protein format |
CHEMBL363211 |
OBDepict
H
3
C
O
N
N
N
N
N
O
H
3
C
H
3
C
CH
3
N
N
H
3
C
N
|
Ki |
= |
0.8 |
nM |
368.4 |
Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1 |
Homo sapiens |
CHEMBL2327956 |
single protein format |
CHEMBL1783282 |
OBDepict
CH
3
NH
O
N
N
NH
2
F
O
H
3
C
|
Ki |
= |
1.3 |
nM |
354.39 |
CCCNC(=O)c1nnc2c(-c3c(F)cccc3OC)cccc2c1N |
Homo sapiens |
CHEMBL4403719 |
single protein format |
CHEMBL204696 |
OBDepict
N
F
F
N
N
N
N
HO
CH
3
CH
3
|
Ki |
= |
1.8 |
nM |
391.38 |
CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1 |
Homo sapiens |
CHEMBL4403719 |
single protein format |
CHEMBL1783256 |
OBDepict
H
3
C
HN
O
N
N
H
2
N
O
O
CH
3
CH
3
|
Ki |
= |
3.1 |
nM |
366.42 |
CCCNC(=O)c1nnc2c(-c3cc(OC)ccc3OC)cccc2c1N |
Homo sapiens |
CHEMBL4403719 |
single protein format |
CHEMBL178942 |
OBDepict
N
O
N
N
N
N
|
Ki |
= |
12.0 |
nM |
383.45 |
c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1 |
Homo sapiens |
CHEMBL4403719 |
single protein format |
CHEMBL1077391 |
OBDepict
Cl
N
N
N
N
N
Cl
|
Ki |
= |
14.0 |
nM |
292.13 |
Clc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2 |
Homo sapiens |
CHEMBL4403719 |
single protein format |
CHEMBL12 |
OBDepict
Cl
N
N
CH
3
O
|
Ki |
= |
17.0 |
nM |
284.75 |
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 |
Homo sapiens |
CHEMBL4403719 |
single protein format |
CHEMBL58757 |
OBDepict
CH
N
O
N
CH
3
N
O
O
H
3
C
CH
3
H
3
C
|
Ki |
= |
18.7 |
nM |
337.38 |
C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2 |
Homo sapiens |
CHEMBL991891 |
single protein format |
CHEMBL4581355 |
OBDepict
CH
3
N
N
N
N
H
F
N
CH
3
N
|
Ki |
= |
24.0 |
nM |
376.44 |
Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 |
Homo sapiens |
CHEMBL4403719 |
single protein format |
CHEMBL52030 |
OBDepict
CH
3
O
O
N
N
H
N
O
O
CH
3
|
Ki |
= |
25.0 |
nM |
341.37 |
CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2 |
Homo sapiens |
CHEMBL2327956 |
single protein format |
CHEMBL286594 |
OBDepict
CH
3
O
O
N
N
N
CH
3
O
CH
|
Ki |
= |
25.8 |
nM |
309.33 |
C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2 |
Homo sapiens |
CHEMBL999411 |
cell-based format |
CHEMBL1080588 |
OBDepict
Br
N
N
N
N
N
F
F
|
Ki |
= |
80.0 |
nM |
352.14 |
FC(F)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2 |
Homo sapiens |
CHEMBL4403719 |
single protein format |
CHEMBL522055 |
OBDepict
CH
3
O
O
N
N
N
CH
|
Ki |
= |
96.0 |
nM |
355.4 |
C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2 |
Homo sapiens |
CHEMBL999411 |
cell-based format |
CHEMBL471978 |
OBDepict
CH
3
O
O
N
N
N
CH
3
O
CH
|
Ki |
= |
198.0 |
nM |
295.3 |
C#Cc1ccc2c(c1)c(=O)n(C)c1c(C(=O)OCC)ncn21 |
Homo sapiens |
CHEMBL991891 |
single protein format |
CHEMBL471977 |
OBDepict
H
3
C
N
O
N
N
O
O
H
3
C
CH
3
H
3
C
Si
CH
3
CH
3
CH
3
|
Ki |
= |
255.0 |
nM |
411.58 |
CN1CC2C(C(=O)OC(C)(C)C)=NCN2c2ccc(C#C[Si](C)(C)C)cc2C1=O |
Homo sapiens |
CHEMBL991891 |
single protein format |
CHEMBL45346 |
OBDepict
CH
3
O
N
N
N
H
3
C
O
Cl
|
Ki |
= |
328.0 |
nM |
291.74 |
COCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2 |
Homo sapiens |
CHEMBL4403719 |
single protein format |
CHEMBL911 |
OBDepict
CH
3
N
N
N
O
CH
3
H
3
C
H
3
C
|
Ki |
= |
400.0 |
nM |
307.4 |
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 |
Homo sapiens |
CHEMBL4415149 |
single protein format |
CHEMBL4553352 |
OBDepict
CH
N
N
N
H
CH
3
F
N
H
O
|
Ki |
= |
480.0 |
nM |
398.44 |
C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)NC3CC3)ncn1-2 |
Homo sapiens |
CHEMBL4403719 |
single protein format |
CHEMBL3681419 |
OBDepict
F
N
O
O
CH
3
N
N
O
S
O
O
|
Ki |
= |
489.0 |
nM |
445.47 |
Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1 |
Homo sapiens |
CHEMBL4403719 |
single protein format |
CHEMBL4228824 |
OBDepict
CH
3
HN
O
N
N
H
CH
3
N
F
HC
|
Ki |
= |
660.0 |
nM |
372.4 |
C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)NC)ncn1-2 |
Homo sapiens |
CHEMBL4403719 |
single protein format |
CHEMBL4537371 |
OBDepict
H
3
C
O
O
N
N
N
N
CH
|
Ki |
= |
1000.0 |
nM |
342.36 |
C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OC)ncn1-2 |
Homo sapiens |
CHEMBL4403719 |
single protein format |