molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL275938 |
|
IC50 |
= |
55.0 |
nM |
422.35 |
O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O |
Homo sapiens |
CHEMBL4185154 |
single protein format |
CHEMBL4210534 |
OBDepict
O
N
H
HN
NH
N
H
O
|
IC50 |
= |
55.0 |
nM |
512.7 |
c1cc2ccc3cc2cc1CNCCOCCNCc1ccc2ccc(cc2c1)CNCCOCCNC3 |
Homo sapiens |
CHEMBL4185143 |
single protein format |
CHEMBL4205402 |
OBDepict
N
H
N
H
HN
NH
N
H
N
H
|
IC50 |
= |
57.0 |
nM |
510.73 |
c1cc2ccc3cc2cc1CNCCNCCNCc1ccc2ccc(cc2c1)CNCCNCCNC3 |
Homo sapiens |
CHEMBL4185143 |
single protein format |
CHEMBL22077 |
OBDepict
H
3
C
N
CH
3
HN
S
O
HO
|
IC50 |
= |
80.0 |
nM |
356.49 |
CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 |
Homo sapiens |
CHEMBL4185157 |
assay format |
CHEMBL109037 |
OBDepict
OH
O
H
2
N
OH
OH
HO
|
IC50 |
= |
110.0 |
nM |
213.19 |
NC(Cc1cc(O)c(O)cc1O)C(=O)O |
Homo sapiens |
CHEMBL3389217 |
single protein format |
CHEMBL4205950 |
OBDepict
S
N
S
O
O
_
O
S
O
O
_
O
HN
O
CH
3
+
Na
+
Na
|
IC50 |
= |
250.0 |
nM |
498.47 |
CC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)c(S(=O)(=O)[O-])c2)c(S(=O)(=O)[O-])c1.[Na+].[Na+] |
Homo sapiens |
CHEMBL4185152 |
single protein format |
CHEMBL56393 |
OBDepict
N
O
OH
HO
OH
HO
|
IC50 |
= |
280.0 |
nM |
297.27 |
N#C/C(=Cc1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1 |
Homo sapiens |
CHEMBL4185153 |
single protein format |
CHEMBL164 |
OBDepict
OH
OH
O
O
HO
HO
OH
HO
|
IC50 |
= |
320.0 |
nM |
318.24 |
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 |
Homo sapiens |
CHEMBL3389217 |
single protein format |
CHEMBL1601846 |
OBDepict
OH
O
O
O
O
OH
HO
HO
|
IC50 |
= |
400.0 |
nM |
278.17 |
O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12 |
Homo sapiens |
CHEMBL4185149 |
single protein format |
CHEMBL1346456 |
OBDepict
H
3
C
O
OH
OH
O
O
H
3
C
CH
3
|
IC50 |
= |
400.0 |
nM |
300.31 |
COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O |
Homo sapiens |
CHEMBL4185149 |
single protein format |
CHEMBL1256623 |
OBDepict
O
N
N
CH
3
HO
OH
|
IC50 |
= |
500.0 |
nM |
168.15 |
CN(N=O)c1ccc(O)c(O)c1 |
Homo sapiens |
CHEMBL4185153 |
single protein format |
CHEMBL4211672 |
OBDepict
O
O
S
Cl
CH
3
CH
3
H
3
C
CH
3
CH
3
CH
3
|
IC50 |
= |
800.0 |
nM |
400.97 |
CC(C)(C)c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(C(C)(C)C)c1 |
Homo sapiens |
CHEMBL4185144 |
cell-based format |
CHEMBL4203747 |
OBDepict
Cl
N
H
Cl
S
N
H
3
C
F
|
IC50 |
= |
900.0 |
nM |
429.35 |
Cc1sc(Nc2cc(Cl)cc(Cl)c2)nc1-c1ccc(-c2ccccc2F)cc1 |
Homo sapiens |
CHEMBL4185144 |
cell-based format |
CHEMBL568994 |
OBDepict
HO
O
CH
3
Cl
O
O
|
IC50 |
= |
1000.0 |
nM |
276.67 |
C/C(=CC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O |
Homo sapiens |
CHEMBL1043577 |
cell-based format |
CHEMBL399043 |
OBDepict
CH
2
H
3
C
H
3
C
S
OH
O
H
3
C
|
IC50 |
= |
1000.0 |
nM |
210.3 |
C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O |
Homo sapiens |
CHEMBL4185153 |
single protein format |
CHEMBL1706858 |
OBDepict
CH
3
NH
O
S
N
S
N
H
|
IC50 |
= |
1000.0 |
nM |
315.42 |
CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CNC2 |
Homo sapiens |
CHEMBL2061059 |
single protein format |
CHEMBL570294 |
OBDepict
OH
NH
O
CH
3
Cl
O
O
|
IC50 |
= |
1000.0 |
nM |
319.74 |
C/C(=CC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)NCCO |
Homo sapiens |
CHEMBL1043577 |
cell-based format |
CHEMBL570293 |
OBDepict
H
3
C
O
O
OH
Br
O
O
|
IC50 |
= |
1000.0 |
nM |
365.18 |
COCC/C(=CC1=C(Br)C(=O)c2ccccc2C1=O)C(=O)O |
Homo sapiens |
CHEMBL1043577 |
cell-based format |
CHEMBL572060 |
OBDepict
H
3
C
S
O
O
CH
3
O
OH
|
IC50 |
= |
1000.0 |
nM |
288.32 |
CSC1=C(/C=C(C)C(=O)O)C(=O)c2ccccc2C1=O |
Homo sapiens |
CHEMBL1043577 |
cell-based format |
CHEMBL577297 |
OBDepict
H
3
C
O
O
O
CH
3
O
OH
|
IC50 |
= |
1000.0 |
nM |
272.26 |
COC1=C(/C=C(C)C(=O)O)C(=O)c2ccccc2C1=O |
Homo sapiens |
CHEMBL1043577 |
cell-based format |