molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4859660 |
|
IC50 |
= |
-36700.0 |
nM |
378.36 |
Nc1ncc(-c2cccc([N+](=O)[O-])c2F)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804478 |
cell-based format |
CHEMBL4855542 |
OBDepict
NH
2
N
S
N
O
NH
|
IC50 |
= |
-21700.0 |
nM |
372.45 |
Nc1ncc(-c2cccc3ncsc23)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804478 |
cell-based format |
CHEMBL4867931 |
OBDepict
H
3
C
O
N
H
S
N
O
O
H
2
N
O
HN
|
IC50 |
= |
-11100.0 |
nM |
464.55 |
COc1cc(NS(=O)(=O)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1 |
Homo sapiens |
CHEMBL4804478 |
cell-based format |
CHEMBL4868141 |
OBDepict
H
2
N
N
O
O
HN
NH
S
O
O
|
IC50 |
= |
-7600.0 |
nM |
532.67 |
Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804478 |
cell-based format |
CHEMBL4860979 |
OBDepict
F
S
N
O
O
CH
3
N
H
2
N
O
N
H
|
IC50 |
= |
-800.0 |
nM |
466.54 |
CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1 |
Homo sapiens |
CHEMBL4804478 |
cell-based format |
CHEMBL2441346 |
OBDepict
O
N
N
N
CH
3
F
CH
3
N
H
3
C
NH
2
N
N
|
IC50 |
= |
99.0 |
nM |
419.46 |
Cc1cc(C)n(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1 |
Homo sapiens |
CHEMBL2443946 |
single protein format |
CHEMBL416056 |
OBDepict
CH
3
O
O
HO
CH
3
O
N
H
N
N
H
O
|
IC50 |
< |
100.0 |
nM |
467.48 |
COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL413188 |
OBDepict
O
N
H
O
N
N
H
N
|
IC50 |
< |
100.0 |
nM |
276.26 |
O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1cncc21 |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL1802727 |
OBDepict
HO
OH
O
N
N
H
O
HN
|
IC50 |
< |
100.0 |
nM |
365.39 |
O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=NOCCC(O)CO |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL126077 |
OBDepict
O
N
N
H
OH
N
H
|
IC50 |
< |
100.0 |
nM |
277.28 |
O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12 |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL1802629 |
OBDepict
H
N
CH
3
N
N
HN
N
|
IC50 |
= |
100.0 |
nM |
301.35 |
Cc1[nH]c2ccccc2c1-c1ccnc(Nc2cccnc2)n1 |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL1802782 |
OBDepict
CH
3
N
N
N
H
N
N
CH
3
N
H
Cl
|
IC50 |
= |
100.0 |
nM |
432.96 |
Cc1[nH]c2ccc(Cl)cc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1 |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL1182777 |
OBDepict
HO
O
N
N
O
|
IC50 |
< |
100.0 |
nM |
314.3 |
O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL191384 |
OBDepict
N
S
NH
N
N
HN
N
|
IC50 |
< |
100.0 |
nM |
372.46 |
N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1 |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL388978 |
OBDepict
CH
3
HN
H
H
O
H
O
N
H
3
C
H
3
C
N
O
N
H
|
IC50 |
< |
100.0 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL1802778 |
OBDepict
F
HN
N
N
H
3
C
N
H
|
IC50 |
= |
150.0 |
nM |
318.36 |
Cc1[nH]c2ccccc2c1-c1ccnc(Nc2ccc(F)cc2)n1 |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL4281823 |
OBDepict
CH
3
N
N
N
NH
2
N
O
O
F
F
F
|
IC50 |
= |
210.0 |
nM |
481.48 |
CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL4261425 |
single protein format |
CHEMBL257167 |
OBDepict
NH
2
N
H
O
S
O
H
2
N
F
|
IC50 |
= |
250.0 |
nM |
279.3 |
NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL200381 |
OBDepict
N
N
NH
N
NH
Cl
F
N
|
IC50 |
= |
250.0 |
nM |
404.84 |
N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1 |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL2171122 |
OBDepict
Cl
N
O
N
H
3
C
NH
2
N
N
|
IC50 |
= |
291.0 |
nM |
417.9 |
Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(Cl)c2)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL2172951 |
single protein format |
CHEMBL1802769 |
OBDepict
Cl
HN
N
N
H
3
C
N
H
|
IC50 |
= |
300.0 |
nM |
334.81 |
Cc1[nH]c2ccccc2c1-c1ccnc(Nc2cccc(Cl)c2)n1 |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL2441342 |
OBDepict
O
N
N
F
F
F
F
N
CH
3
H
2
N
N
N
|
IC50 |
= |
359.0 |
nM |
470.43 |
Cn1cc(-c2ccc3c(c2F)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL2443946 |
single protein format |
CHEMBL409450 |
OBDepict
HO
N
N
H
O
HN
Br
|
IC50 |
= |
600.0 |
nM |
356.18 |
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=NO |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL1802630 |
OBDepict
Cl
HN
N
N
H
3
C
N
H
|
IC50 |
= |
600.0 |
nM |
334.81 |
Cc1[nH]c2ccccc2c1-c1ccnc(Nc2ccc(Cl)cc2)n1 |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL2171124 |
OBDepict
O
N
F
F
F
N
CH
3
H
2
N
N
N
|
IC50 |
= |
696.0 |
nM |
451.45 |
Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL2172951 |
single protein format |
CHEMBL1802486 |
OBDepict
O
N
H
N
N
O
|
IC50 |
= |
750.0 |
nM |
379.42 |
O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1 |
Homo sapiens |
CHEMBL1805140 |
single protein format |
CHEMBL2441340 |
OBDepict
O
N
N
F
CH
3
N
H
3
C
NH
2
N
N
|
IC50 |
= |
905.0 |
nM |
416.46 |
Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1 |
Homo sapiens |
CHEMBL2443946 |
single protein format |
CHEMBL2171132 |
OBDepict
O
N
S
H
2
N
N
N
N
CH
3
|
IC50 |
= |
978.0 |
nM |
465.58 |
Cn1cc(-c2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4ccccc4)csc23)cn1 |
Homo sapiens |
CHEMBL2172951 |
single protein format |