molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL1908392 |
|
Ki |
= |
1.7 |
nM |
481.6 |
CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3C(=O)Nc4ccccc43)c3ccccc3)cc2)CC1 |
Homo sapiens |
CHEMBL4029825 |
cell-based format |
CHEMBL3780091 |
OBDepict
O
N
H
NH
N
N
H
H
H
H
2
N
|
IC50 |
= |
2.0 |
nM |
323.4 |
N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1 |
Homo sapiens |
CHEMBL3784252 |
single protein format |
CHEMBL4568087 |
OBDepict
H
3
C
N
N
N
N
N
S
N
H
O
H
H
H
2
N
|
IC50 |
= |
4.2 |
nM |
421.53 |
Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1 |
Homo sapiens |
CHEMBL4479759 |
assay format |
CHEMBL3115681 |
OBDepict
N
O
N
N
N
N
H
N
N
CH
3
|
IC50 |
= |
4.95 |
nM |
429.53 |
CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1 |
Homo sapiens |
CHEMBL3117359 |
single protein format |
CHEMBL3884319 |
OBDepict
HO
H
N
N
O
CH
3
H
3
C
N
NH
|
IC50 |
= |
5.0 |
nM |
386.45 |
CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21 |
Homo sapiens |
CHEMBL3876037 |
assay format |
CHEMBL3326006 |
OBDepict
CH
3
N
H
N
N
N
H
H
OH
N
N
H
3
C
|
IC50 |
= |
7.97 |
nM |
476.67 |
CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1 |
Homo sapiens |
CHEMBL3363362 |
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 |
= |
8.0 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL3108328 |
single protein format |
CHEMBL4089284 |
OBDepict
CH
3
N
N
N
O
CH
3
N
H
O
N
H
O
HO
|
Ki |
= |
8.6 |
nM |
525.61 |
CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3C(=O)Nc4ccc(C(=O)O)cc43)c3ccccc3)cc2)CC1 |
Homo sapiens |
CHEMBL4029825 |
cell-based format |
CHEMBL4062168 |
OBDepict
H
3
C
O
O
N
H
O
N
H
N
CH
3
O
N
N
CH
3
|
Ki |
= |
11.0 |
nM |
539.64 |
COC(=O)c1ccc2c(c1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2 |
Homo sapiens |
CHEMBL4029825 |
cell-based format |
CHEMBL4569508 |
OBDepict
O
N
H
S
F
F
F
N
N
N
O
N
|
IC50 |
= |
15.0 |
nM |
529.59 |
O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1 |
Homo sapiens |
CHEMBL4479759 |
assay format |
CHEMBL4550702 |
OBDepict
CH
3
N
N
N
N
N
S
NH
O
F
F
F
|
IC50 |
= |
19.0 |
nM |
406.39 |
Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1 |
Homo sapiens |
CHEMBL4479759 |
assay format |
CHEMBL2064666 |
OBDepict
CH
3
O
HN
N
N
H
N
HN
Cl
H
O
H
H
O
H
2
N
H
|
IC50 |
= |
26.0 |
nM |
539.08 |
COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 |
Homo sapiens |
CHEMBL2067586 |
single protein format |
CHEMBL4786783 |
OBDepict
CH
N
N
N
H
N
N
H
O
NH
2
|
IC50 |
= |
120.0 |
nM |
292.3 |
C#Cc1nc(Nc2cccc(CC(N)=O)c2)nc2[nH]cnc12 |
Homo sapiens |
CHEMBL4700134 |
single protein format |
CHEMBL4552628 |
OBDepict
Cl
N
N
N
H
3
C
S
N
H
O
H
H
H
2
N
F
F
|
IC50 |
= |
200.0 |
nM |
425.89 |
Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12 |
Homo sapiens |
CHEMBL4479759 |
assay format |
CHEMBL4482864 |
OBDepict
CH
3
O
H
N
N
O
N
N
F
CH
3
F
N
N
H
N
CH
3
N
|
IC50 |
= |
400.0 |
nM |
494.51 |
COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1 |
Homo sapiens |
CHEMBL4324299 |
assay format |
CHEMBL6246 |
OBDepict
HO
HO
O
O
O
O
OH
OH
|
IC50 |
= |
510.0 |
nM |
302.19 |
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 |
Homo sapiens |
CHEMBL1961274 |
cell-based format |
CHEMBL2436172 |
OBDepict
O
N
O
O
H
3
C
CH
3
|
IC50 |
= |
570.0 |
nM |
293.32 |
CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2=O |
Homo sapiens |
CHEMBL2439293 |
single protein format |
CHEMBL1615278 |
OBDepict
H
3
C
N
O
N
N
S
O
O
NH
2
H
3
C
H
F
F
F
|
IC50 |
= |
840.0 |
nM |
544.6 |
C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F |
Homo sapiens |
CHEMBL960872 |
single protein format |