molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL477548 |
|
IC50 |
= |
7.0 |
nM |
485.56 |
CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(C)(=O)=O)cccc2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL514705 |
OBDepict
H
3
C
H
3
C
N
O
O
NH
2
O
O
OH
|
IC50 |
= |
10.0 |
nM |
458.51 |
CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL514656 |
OBDepict
CH
3
CH
3
N
O
O
H
2
N
O
HN
O
S
O
O
CH
3
|
IC50 |
= |
11.0 |
nM |
561.66 |
Cc1ccccc1S(=O)(=O)NC(=O)COc1cccc2c1c(C(=O)C(N)=O)c(CC(C)C)n2Cc1ccccc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL4215835 |
OBDepict
OH
O
CH
3
N
N
O
H
2
N
O
F
F
F
|
IC50 |
= |
14.0 |
nM |
407.35 |
CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1 |
Homo sapiens |
CHEMBL4199509 |
single protein format |
CHEMBL474874 |
OBDepict
CH
3
H
3
C
N
O
O
NH
2
O
N
H
O
S
O
O
Cl
|
IC50 |
= |
14.0 |
nM |
582.08 |
CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3Cl)cccc2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL4210991 |
OBDepict
OH
O
CH
3
H
N
O
H
2
N
O
F
F
F
|
IC50 |
= |
15.0 |
nM |
406.36 |
C[C@@H](CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1 |
Homo sapiens |
CHEMBL4199509 |
single protein format |
CHEMBL514692 |
OBDepict
H
3
C
N
O
O
H
2
N
O
N
H
O
S
O
O
|
IC50 |
= |
15.0 |
nM |
519.58 |
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL515637 |
OBDepict
H
3
C
N
O
O
H
2
N
O
O
OH
|
IC50 |
= |
20.0 |
nM |
430.46 |
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL148649 |
OBDepict
H
3
C
N
O
O
H
2
N
O
H
3
C
O
HO
|
IC50 |
= |
22.0 |
nM |
394.43 |
CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL4171084 |
OBDepict
OH
O
N
O
H
2
N
O
F
F
F
|
IC50 |
= |
26.0 |
nM |
392.33 |
NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1 |
Homo sapiens |
CHEMBL4151113 |
assay format |
CHEMBL4217510 |
OBDepict
OH
O
N
N
O
H
2
N
O
F
F
F
|
IC50 |
= |
29.0 |
nM |
393.32 |
NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)n1 |
Homo sapiens |
CHEMBL4199509 |
single protein format |
CHEMBL506485 |
OBDepict
CH
3
H
3
C
N
O
O
NH
2
O
N
H
O
S
O
O
|
IC50 |
= |
30.0 |
nM |
597.69 |
CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL477549 |
OBDepict
CH
3
H
3
C
N
O
O
NH
2
O
N
H
O
S
O
O
F
F
F
|
IC50 |
= |
30.0 |
nM |
539.53 |
CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)C(F)(F)F)cccc2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL4214052 |
OBDepict
OH
O
CH
3
N
O
NH
2
O
F
F
F
|
IC50 |
= |
32.0 |
nM |
406.36 |
CC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O |
Homo sapiens |
CHEMBL4199509 |
single protein format |
CHEMBL4204172 |
OBDepict
CH
3
O
O
OH
N
O
H
2
N
O
F
F
F
|
IC50 |
= |
39.0 |
nM |
422.36 |
COC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O |
Homo sapiens |
CHEMBL4199509 |
single protein format |
CHEMBL4176544 |
OBDepict
OH
O
N
O
H
2
N
F
F
F
|
IC50 |
= |
43.0 |
nM |
376.33 |
NC(=O)c1cc2ccc(C(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1 |
Homo sapiens |
CHEMBL4151113 |
assay format |
CHEMBL504813 |
OBDepict
H
3
C
H
3
C
N
O
O
NH
2
O
O
OH
|
IC50 |
= |
50.0 |
nM |
408.45 |
CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL4205511 |
OBDepict
OH
O
CH
3
N
N
O
NH
2
O
F
F
F
|
IC50 |
= |
65.0 |
nM |
407.35 |
CC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1)C(=O)O |
Homo sapiens |
CHEMBL4199509 |
single protein format |
CHEMBL4160483 |
OBDepict
OH
O
N
O
H
2
N
O
F
F
|
IC50 |
= |
68.0 |
nM |
374.34 |
NC(=O)c1cc2ccc(OC(F)F)cc2n1-c1cccc(CCC(=O)O)c1 |
Homo sapiens |
CHEMBL4151113 |
assay format |
CHEMBL148674 |
OBDepict
H
3
C
N
O
O
H
2
N
O
O
OH
|
IC50 |
= |
75.0 |
nM |
380.4 |
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL860950 |
single protein format |
CHEMBL208315 |
OBDepict
H
3
C
N
O
O
H
2
N
O
CH
3
O
OH
|
IC50 |
= |
75.0 |
nM |
394.43 |
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc(C)cc2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL860950 |
single protein format |
CHEMBL477156 |
OBDepict
CH
3
H
3
C
N
O
O
NH
2
O
H
3
C
N
H
O
S
O
O
|
IC50 |
= |
80.0 |
nM |
561.66 |
CC(C)Cc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL4172222 |
OBDepict
HO
O
N
O
NH
2
Cl
|
IC50 |
= |
90.0 |
nM |
342.78 |
NC(=O)c1cc2ccc(Cl)cc2n1-c1cccc(CCC(=O)O)c1 |
Homo sapiens |
CHEMBL4151113 |
assay format |
CHEMBL446349 |
OBDepict
CH
3
N
O
O
NH
2
O
HN
O
S
O
O
|
IC50 |
= |
90.0 |
nM |
569.64 |
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL4175583 |
OBDepict
OH
O
N
O
H
2
N
O
F
F
F
|
IC50 |
= |
93.0 |
nM |
406.36 |
NC(=O)c1cc2ccc(OCC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1 |
Homo sapiens |
CHEMBL4151113 |
assay format |
CHEMBL4174522 |
OBDepict
N
N
O
H
2
N
O
OH
|
IC50 |
= |
110.0 |
nM |
333.35 |
N#Cc1ccc2cc(C(N)=O)n(-c3cccc(CCC(=O)O)c3)c2c1 |
Homo sapiens |
CHEMBL4151113 |
assay format |
CHEMBL4213094 |
OBDepict
OH
O
N
N
O
H
2
N
O
F
F
F
|
IC50 |
= |
110.0 |
nM |
393.32 |
NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cc(CCC(=O)O)ccn1 |
Homo sapiens |
CHEMBL4199509 |
single protein format |
CHEMBL152921 |
OBDepict
H
3
C
NH
O
H
S
O
HO
|
IC50 |
= |
120.0 |
nM |
453.65 |
CCCCCC/C=C/CC(=O)N[C@H](CSc1ccc(Cc2ccccc2)cc1)CC(=O)O |
Homo sapiens |
CHEMBL759984 |
single protein format |
CHEMBL477157 |
OBDepict
CH
3
H
3
C
N
O
O
NH
2
O
N
H
O
S
O
O
Cl
|
IC50 |
= |
140.0 |
nM |
582.08 |
CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3cccc(Cl)c3)cccc2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL4205008 |
OBDepict
OH
O
CH
3
N
N
O
NH
2
O
F
F
F
|
IC50 |
= |
140.0 |
nM |
407.35 |
CC(Cc1ccnc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O |
Homo sapiens |
CHEMBL4199509 |
single protein format |
CHEMBL4173359 |
OBDepict
OH
O
N
O
NH
2
|
IC50 |
= |
160.0 |
nM |
348.4 |
NC(=O)c1cc2ccc(C3CC3)cc2n1-c1cccc(CCC(=O)O)c1 |
Homo sapiens |
CHEMBL4151113 |
assay format |
CHEMBL4175643 |
OBDepict
CH
3
N
O
NH
2
O
HO
|
IC50 |
= |
170.0 |
nM |
336.39 |
CCc1ccc2cc(C(N)=O)n(-c3cccc(CCC(=O)O)c3)c2c1 |
Homo sapiens |
CHEMBL4151113 |
assay format |
CHEMBL4203027 |
OBDepict
CH
3
O
OH
N
N
O
H
2
N
O
F
F
F
|
IC50 |
= |
170.0 |
nM |
421.38 |
CCC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1)C(=O)O |
Homo sapiens |
CHEMBL4199509 |
single protein format |
CHEMBL4207266 |
OBDepict
OH
O
CH
3
H
N
O
H
2
N
O
F
F
F
|
IC50 |
= |
200.0 |
nM |
406.36 |
C[C@H](CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1 |
Homo sapiens |
CHEMBL4199509 |
single protein format |
CHEMBL4171797 |
OBDepict
OH
O
N
O
H
2
N
CH
3
|
IC50 |
= |
230.0 |
nM |
322.36 |
Cc1ccc2cc(C(N)=O)n(-c3cccc(CCC(=O)O)c3)c2c1 |
Homo sapiens |
CHEMBL4151113 |
assay format |
CHEMBL4206163 |
OBDepict
OH
O
N
N
O
H
2
N
O
F
F
F
|
IC50 |
= |
240.0 |
nM |
393.32 |
NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1ccnc(CCC(=O)O)c1 |
Homo sapiens |
CHEMBL4199509 |
single protein format |
CHEMBL4161605 |
OBDepict
HO
O
N
O
NH
2
F
|
IC50 |
= |
260.0 |
nM |
326.33 |
NC(=O)c1cc2ccc(F)cc2n1-c1cccc(CCC(=O)O)c1 |
Homo sapiens |
CHEMBL4151113 |
assay format |
CHEMBL4457557 |
OBDepict
HO
O
O
NH
2
|
IC50 |
= |
280.0 |
nM |
359.43 |
NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CCC(=O)O)c1 |
Homo sapiens |
CHEMBL4431157 |
single protein format |
CHEMBL475071 |
OBDepict
CH
3
CH
3
N
O
O
H
2
N
O
HN
O
S
O
O
H
3
C
|
IC50 |
= |
320.0 |
nM |
561.66 |
Cc1ccc(S(=O)(=O)NC(=O)COc2cccc3c2c(C(=O)C(N)=O)c(CC(C)C)n3Cc2ccccc2)cc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL4204160 |
OBDepict
OH
O
H
3
C
CH
3
N
N
O
H
2
N
O
F
F
F
|
IC50 |
= |
320.0 |
nM |
421.38 |
CC(C)(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1)C(=O)O |
Homo sapiens |
CHEMBL4199509 |
single protein format |
CHEMBL152402 |
OBDepict
CH
3
HN
O
H
S
O
OH
|
IC50 |
= |
380.0 |
nM |
427.61 |
CCCCCC/C=C/CC(=O)N[C@@H](CCC(=O)O)CSc1ccc2ccccc2c1 |
Homo sapiens |
CHEMBL759984 |
single protein format |
CHEMBL4593409 |
OBDepict
NH
2
O
CH
3
H
O
OH
|
IC50 |
= |
400.0 |
nM |
373.45 |
C[C@H](Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O |
Homo sapiens |
CHEMBL4431157 |
single protein format |
CHEMBL4207065 |
OBDepict
OH
O
O
N
O
NH
2
O
F
F
F
|
IC50 |
= |
430.0 |
nM |
382.29 |
NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1ccc(CCC(=O)O)o1 |
Homo sapiens |
CHEMBL4199509 |
single protein format |
CHEMBL4533403 |
OBDepict
H
3
C
O
OH
O
NH
2
|
IC50 |
= |
430.0 |
nM |
387.48 |
CCC(Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O |
Homo sapiens |
CHEMBL4431157 |
single protein format |
CHEMBL514846 |
OBDepict
CH
3
H
3
C
N
O
O
NH
2
O
N
H
O
S
O
O
Cl
|
IC50 |
= |
540.0 |
nM |
582.08 |
CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccc(Cl)cc3)cccc2n1Cc1ccccc1 |
Homo sapiens |
CHEMBL990836 |
single protein format |
CHEMBL4453126 |
OBDepict
OH
O
O
NH
2
|
IC50 |
= |
580.0 |
nM |
399.49 |
NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CC(C(=O)O)C2CC2)c1 |
Homo sapiens |
CHEMBL4431157 |
single protein format |
CHEMBL4160502 |
OBDepict
CH
3
O
N
O
NH
2
O
HO
|
IC50 |
= |
620.0 |
nM |
338.36 |
COc1ccc2cc(C(N)=O)n(-c3cccc(CCC(=O)O)c3)c2c1 |
Homo sapiens |
CHEMBL4151113 |
assay format |
CHEMBL4451830 |
OBDepict
CH
3
O
OH
O
NH
2
|
IC50 |
= |
750.0 |
nM |
373.45 |
CC(Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O |
Homo sapiens |
CHEMBL4431157 |
single protein format |
CHEMBL152031 |
OBDepict
H
3
C
NH
O
H
S
O
HO
|
IC50 |
= |
790.0 |
nM |
413.58 |
CCCCCC/C=C/CC(=O)N[C@H](CSc1ccc2ccccc2c1)CC(=O)O |
Homo sapiens |
CHEMBL759984 |
single protein format |
CHEMBL4159939 |
OBDepict
OH
O
N
O
NH
2
CH
3
|
IC50 |
= |
830.0 |
nM |
322.36 |
Cc1cccc2c1cc(C(N)=O)n2-c1cccc(CCC(=O)O)c1 |
Homo sapiens |
CHEMBL4151113 |
assay format |
CHEMBL4176269 |
OBDepict
OH
O
N
O
H
2
N
|
IC50 |
= |
990.0 |
nM |
308.34 |
NC(=O)c1cc2ccccc2n1-c1cccc(CCC(=O)O)c1 |
Homo sapiens |
CHEMBL4151113 |
assay format |
CHEMBL220842 |
OBDepict
CH
3
O
O
O
N
N
O
H
O
CH
3
|
IC50 |
= |
1000.0 |
nM |
588.87 |
CCCCCCCCCCCCCCOC(COCCCCCCCCCC)COc1ccc(-c2noc(=O)[nH]2)cc1 |
Homo sapiens |
CHEMBL917132 |
assay format |
CHEMBL43502 |
OBDepict
CH
3
O
N
O
O
H
2
N
|
IC50 |
= |
1000.0 |
nM |
308.34 |
COc1ccc2nc(Oc3ccccc3)cc(CC(N)=O)c2c1 |
Homo sapiens |
CHEMBL769605 |
single protein format |