molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4859660 |
|
IC50 |
= |
-94700.0 |
nM |
378.36 |
Nc1ncc(-c2cccc([N+](=O)[O-])c2F)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804375 |
cell-based format |
CHEMBL4855542 |
OBDepict
NH
2
N
S
N
O
NH
|
IC50 |
= |
-45500.0 |
nM |
372.45 |
Nc1ncc(-c2cccc3ncsc23)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804375 |
cell-based format |
CHEMBL4868141 |
OBDepict
H
2
N
N
O
O
HN
NH
S
O
O
|
IC50 |
= |
-21700.0 |
nM |
532.67 |
Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804375 |
cell-based format |
CHEMBL4860979 |
OBDepict
F
S
N
O
O
CH
3
N
H
2
N
O
N
H
|
IC50 |
= |
-15100.0 |
nM |
466.54 |
CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1 |
Homo sapiens |
CHEMBL4804375 |
cell-based format |
CHEMBL1683636 |
OBDepict
CH
3
+
N
CH
3
N
_
I
|
IC50 |
= |
60.0 |
nM |
524.58 |
CCCCCCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C.[I-] |
Homo sapiens |
CHEMBL4709071 |
single protein format |
CHEMBL4171806 |
OBDepict
H
3
C
+
N
H
3
C
N
_
I
|
IC50 |
= |
60.0 |
nM |
526.59 |
CCCCCCCCCCCCCCCC[N+]1=C(C)N(Cc2ccccc2)CC1.[I-] |
Homo sapiens |
CHEMBL4143179 |
assay format |
CHEMBL1094018 |
OBDepict
Cl
N
S
N
N
NH
2
|
IC50 |
= |
110.0 |
nM |
408.96 |
Nc1ncnc2c1sc1nc3c(c(-c4ccc(Cl)cc4)c12)CCCCCCC3 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL1092820 |
OBDepict
NH
2
O
S
NH
2
N
O
|
IC50 |
= |
170.0 |
nM |
355.46 |
NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCCCCC3 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL1091317 |
OBDepict
NH
2
N
S
N
N
N
O
|
IC50 |
= |
220.0 |
nM |
341.44 |
Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL1094026 |
OBDepict
Cl
O
N
S
H
2
N
O
H
2
N
|
IC50 |
= |
280.0 |
nM |
375.88 |
NC(=O)c1sc2nc3c(c(-c4ccc(Cl)o4)c2c1N)CCCCCC3 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL1089019 |
OBDepict
NH
2
O
S
NH
2
N
O
F
F
F
|
IC50 |
= |
300.0 |
nM |
409.43 |
NC(=O)c1sc2nc3c(c(-c4ccc(C(F)(F)F)o4)c2c1N)CCCCCC3 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL4776943 |
OBDepict
CH
3
CH
3
Se
N
H
3
C
HO
CH
3
|
IC50 |
= |
310.0 |
nM |
310.3 |
Cc1ccc(C2=NC(C)(O)CC(C(C)C)[Se]2)cc1 |
Homo sapiens |
CHEMBL4709071 |
single protein format |
CHEMBL1091829 |
OBDepict
NH
2
O
S
H
2
N
N
O
|
IC50 |
= |
320.0 |
nM |
367.47 |
NC(=O)c1sc2nc3c(c(/C=C/c4ccco4)c2c1N)CCCCCC3 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL1091074 |
OBDepict
H
2
N
O
S
H
2
N
N
O
|
IC50 |
= |
330.0 |
nM |
391.5 |
NC(=O)c1sc2nc3c(c(-c4cc5ccccc5o4)c2c1N)CCCCCC3 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL1091450 |
OBDepict
NH
2
N
S
N
N
O
|
IC50 |
= |
350.0 |
nM |
364.47 |
Nc1ncnc2c1sc1nc3c(c(-c4ccco4)c12)CCCCCCC3 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL1977874 |
OBDepict
CH
3
N
O
O
N
N
O
NH
2
NH
2
|
IC50 |
= |
420.0 |
nM |
289.3 |
CCn1c(=O)c2cc(C(N)=O)c(N)nc2n(C2CC2)c1=O |
Homo sapiens |
CHEMBL3373720 |
assay format |
CHEMBL437612 |
OBDepict
O
O
H
3
C
CH
3
HO
|
IC50 |
= |
440.0 |
nM |
228.25 |
Cc1cc(C=C2C(=O)C=CC2=O)cc(C)c1O |
Homo sapiens |
CHEMBL937076 |
single protein format |
CHEMBL1091830 |
OBDepict
NH
2
O
S
NH
2
N
S
H
3
C
|
IC50 |
= |
460.0 |
nM |
371.53 |
Cc1ccsc1-c1c2c(nc3sc(C(N)=O)c(N)c13)CCCCCC2 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL1094038 |
OBDepict
NH
2
O
S
NH
2
N
O
|
IC50 |
= |
640.0 |
nM |
341.44 |
NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCCCC3 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL1091075 |
OBDepict
H
3
C
O
N
S
NH
2
O
NH
2
|
IC50 |
= |
660.0 |
nM |
369.49 |
CCc1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCCCCC3)o1 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL4281348 |
OBDepict
H
3
C
NH
N
F
F
F
N
H
NH
O
Cl
|
IC50 |
= |
762.0 |
nM |
434.85 |
CCNc1cc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2C(F)(F)F)ccn1 |
Homo sapiens |
CHEMBL4254239 |
single protein format |
CHEMBL1091459 |
OBDepict
OH
O
N
S
NH
2
O
NH
2
|
IC50 |
= |
800.0 |
nM |
371.46 |
NC(=O)c1sc2nc3c(c(-c4ccc(CO)o4)c2c1N)CCCCCC3 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL1090045 |
OBDepict
HO
O
N
S
NH
2
O
NH
2
|
IC50 |
= |
860.0 |
nM |
395.48 |
NC(=O)c1sc2nc3c(c(-c4ccc(C(=O)O)cc4)c2c1N)CCCCCC3 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL1089016 |
OBDepict
H
3
C
CH
3
N
S
NH
2
O
NH
2
|
IC50 |
= |
860.0 |
nM |
331.49 |
CC(C)Cc1c2c(nc3sc(C(N)=O)c(N)c13)CCCCCC2 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL3327225 |
OBDepict
H
3
C
N
O
O
N
N
O
H
2
N
NH
2
|
IC50 |
= |
930.0 |
nM |
303.32 |
CCCn1c(=O)c2cc(C(N)=O)c(N)nc2n(C2CC2)c1=O |
Homo sapiens |
CHEMBL3373720 |
assay format |
CHEMBL1089330 |
OBDepict
NH
2
O
S
NH
2
N
N
|
IC50 |
= |
940.0 |
nM |
352.46 |
NC(=O)c1sc2nc3c(c(-c4cccnc4)c2c1N)CCCCCC3 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL1092378 |
OBDepict
NH
2
O
S
NH
2
N
N
H
3
C
|
IC50 |
= |
990.0 |
nM |
354.48 |
Cn1cccc1-c1c2c(nc3sc(C(N)=O)c(N)c13)CCCCCC2 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL1093057 |
OBDepict
NH
2
O
S
NH
2
N
Cl
Cl
|
IC50 |
= |
990.0 |
nM |
420.37 |
NC(=O)c1sc2nc3c(c(-c4ccc(Cl)c(Cl)c4)c2c1N)CCCCCC3 |
Homo sapiens |
CHEMBL1111547 |
assay format |
CHEMBL3326370 |
OBDepict
CH
3
N
O
O
N
N
H
3
C
O
NH
2
H
2
N
|
IC50 |
= |
1000.0 |
nM |
277.28 |
CCn1c(=O)c2cc(C(N)=O)c(N)nc2n(CC)c1=O |
Homo sapiens |
CHEMBL3373720 |
assay format |