molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL200117 |
|
IC50 |
= |
150.0 |
nM |
569.74 |
CCCCCCCCCCCCCCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1 |
Homo sapiens |
CHEMBL865880 |
single protein format |
CHEMBL51314 |
OBDepict
O
O
N
H
O
CH
3
CH
3
CH
3
|
IC50 |
= |
200.0 |
nM |
307.35 |
CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL89067 |
OBDepict
CH
3
S
N
+
S
_
O
N
N
H
O
CH
3
H
3
C
|
IC50 |
= |
280.0 |
nM |
361.49 |
CSc1ccnc(C[S+]([O-])c2nc3cc(OC(C)C)ccc3[nH]2)c1 |
Homo sapiens |
CHEMBL656535 |
single protein format |
CHEMBL515797 |
OBDepict
HO
O
O
O
HO
F
F
F
F
F
F
F
F
F
|
IC50 |
= |
280.0 |
nM |
554.36 |
O=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1cccc(C(F)(F)F)c1 |
Homo sapiens |
CHEMBL981149 |
single protein format |
CHEMBL417727 |
OBDepict
NH
2
O
O
|
IC50 |
= |
400.0 |
nM |
223.23 |
Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL51781 |
OBDepict
CH
3
O
O
N
H
O
O
O
|
IC50 |
= |
400.0 |
nM |
337.33 |
COC(=O)CCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL51579 |
OBDepict
CH
3
O
O
N
H
O
O
O
|
IC50 |
= |
400.0 |
nM |
337.33 |
COC(=O)CCC(=O)Nc1cccc2c1C(=O)C(=O)c1ccccc1-2 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL52491 |
OBDepict
Br
O
O
|
IC50 |
= |
400.0 |
nM |
287.11 |
O=C1C(=O)c2cc(Br)ccc2-c2ccccc21 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL1650889 |
OBDepict
CH
3
O
O
N
N
N
HO
O
HO
N
H
O
|
IC50 |
= |
410.0 |
nM |
562.58 |
COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)cc1 |
Homo sapiens |
CHEMBL1664681 |
single protein format |
CHEMBL50149 |
OBDepict
O
O
+
N
O
_
O
|
IC50 |
= |
500.0 |
nM |
253.21 |
O=C1C(=O)c2cccc([N+](=O)[O-])c2-c2ccccc21 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL50347 |
OBDepict
CH
3
O
O
N
H
O
O
O
|
IC50 |
= |
500.0 |
nM |
393.44 |
COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL50973 |
OBDepict
O
O
+
N
O
_
O
|
IC50 |
= |
500.0 |
nM |
253.21 |
O=C1C(=O)c2ccc([N+](=O)[O-])cc2-c2ccccc21 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL584481 |
OBDepict
S
S
N
O
S
O
O
HO
N
N
O
F
|
IC50 |
= |
500.0 |
nM |
595.7 |
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O |
Homo sapiens |
CHEMBL1047964 |
single protein format |
CHEMBL301801 |
OBDepict
OH
O
HN
O
O
O
|
IC50 |
= |
500.0 |
nM |
309.28 |
O=C(O)CNC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL51776 |
OBDepict
CH
3
O
O
N
H
O
O
O
N
H
O
O
O
H
3
C
|
IC50 |
= |
500.0 |
nM |
466.45 |
COC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1cc(NC(=O)CCC(=O)OC)ccc1-2 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL53966 |
OBDepict
O
N
H
O
O
O
|
IC50 |
= |
500.0 |
nM |
371.39 |
O=C(COCc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL50878 |
OBDepict
O
N
H
F
O
O
|
IC50 |
= |
600.0 |
nM |
345.33 |
O=C(Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)c1ccccc1F |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL49992 |
OBDepict
O
O
NH
H
3
C
CH
3
H
3
C
O
O
O
|
IC50 |
= |
600.0 |
nM |
365.39 |
CC(C)(C)OC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL54131 |
OBDepict
O
O
HN
CH
3
H
3
C
CH
3
O
O
O
|
IC50 |
= |
600.0 |
nM |
365.39 |
CC(C)(C)OC(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL565810 |
OBDepict
S
S
N
O
S
O
O
HO
N
N
O
|
IC50 |
= |
610.0 |
nM |
577.71 |
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)O |
Homo sapiens |
CHEMBL1047964 |
single protein format |
CHEMBL1650892 |
OBDepict
O
N
H
N
N
N
O
O
HO
HO
CH
3
|
IC50 |
= |
681.0 |
nM |
546.58 |
Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)cc1 |
Homo sapiens |
CHEMBL1664681 |
single protein format |
CHEMBL51257 |
OBDepict
H
3
C
NH
O
O
O
|
IC50 |
= |
700.0 |
nM |
293.32 |
CCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL129681 |
OBDepict
O
O
OH
O
O
O
O
HO
|
IC50 |
= |
700.0 |
nM |
434.4 |
O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1 |
Homo sapiens |
CHEMBL765998 |
single protein format |
CHEMBL51931 |
OBDepict
O
O
|
IC50 |
= |
700.0 |
nM |
208.22 |
O=C1C(=O)c2ccccc2-c2ccccc21 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL298384 |
OBDepict
CH
3
O
O
N
H
O
O
O
|
IC50 |
= |
700.0 |
nM |
393.44 |
COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL51583 |
OBDepict
O
O
S
|
IC50 |
= |
800.0 |
nM |
290.34 |
O=C1C(=O)c2cc(-c3ccsc3)ccc2-c2ccccc21 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL300241 |
OBDepict
OH
O
HN
O
O
O
|
IC50 |
= |
800.0 |
nM |
309.28 |
O=C(O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL50161 |
OBDepict
CH
3
O
O
N
H
O
O
O
|
IC50 |
= |
800.0 |
nM |
351.36 |
COC(=O)CCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL300664 |
OBDepict
O
O
F
|
IC50 |
= |
800.0 |
nM |
302.3 |
O=C1C(=O)c2cc(-c3ccccc3F)ccc2-c2ccccc21 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL49236 |
OBDepict
O
O
NH
2
|
IC50 |
= |
800.0 |
nM |
223.23 |
Nc1cccc2c1-c1ccccc1C(=O)C2=O |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL50846 |
OBDepict
CH
3
N
H
O
O
O
|
IC50 |
= |
800.0 |
nM |
293.32 |
CCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL51447 |
OBDepict
O
O
|
IC50 |
= |
840.0 |
nM |
234.25 |
O=C1C=C(c2ccccc2)c2ccccc2C1=O |
Homo sapiens |
CHEMBL655768 |
single protein format |
CHEMBL1650893 |
OBDepict
CH
3
O
S
N
N
H
O
N
N
N
O
H
3
C
O
HO
HO
|
IC50 |
= |
877.0 |
nM |
583.63 |
COc1ccc2nc(NC(=O)CCCn3cc(-c4c(-c5cccc(C)c5)oc5cc(O)c(C(=O)O)cc45)nn3)sc2c1 |
Homo sapiens |
CHEMBL1664681 |
single protein format |
CHEMBL2316908 |
OBDepict
OH
O
HO
O
O
|
IC50 |
= |
900.0 |
nM |
446.46 |
O=C(O)c1cc2c(C#Cc3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)oc2cc1O |
Homo sapiens |
CHEMBL2321068 |
assay format |
CHEMBL51039 |
OBDepict
CH
3
O
O
O
|
IC50 |
= |
1000.0 |
nM |
314.34 |
COc1ccccc1-c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL51948 |
OBDepict
O
O
O
O
|
IC50 |
= |
1000.0 |
nM |
328.32 |
O=C1C(=O)c2cc(-c3ccc4c(c3)OCO4)ccc2-c2ccccc21 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL54154 |
OBDepict
CH
3
S
NH
O
O
O
O
|
IC50 |
= |
1000.0 |
nM |
377.42 |
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)C(=O)c2ccccc2-3)cc1 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL50627 |
OBDepict
O
O
N
|
IC50 |
= |
1000.0 |
nM |
209.2 |
O=C1C(=O)c2cccnc2-c2ccccc21 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL417021 |
OBDepict
OH
O
O
O
|
IC50 |
= |
1000.0 |
nM |
252.22 |
O=C(O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL301179 |
OBDepict
O
O
O
OH
|
IC50 |
= |
1000.0 |
nM |
252.22 |
O=C(O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2 |
Homo sapiens |
CHEMBL655779 |
single protein format |
CHEMBL168 |
OBDepict
OH
O
H
H
3
C
H
3
C
CH
3
CH
3
H
H
3
C
H
CH
3
CH
3
H
OH
|
IC50 |
= |
1000.0 |
nM |
456.71 |
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
Homo sapiens |
CHEMBL3997393 |
assay format |