molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4068667 |
|
IC50 |
= |
3.3 |
nM |
461.56 |
CC(CC(=O)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1ccccc1 |
Homo sapiens |
CHEMBL4019947 |
cell-based format |
CHEMBL4065471 |
OBDepict
O
NH
H
O
HO
O
N
H
N
|
IC50 |
= |
4.6 |
nM |
599.73 |
O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O |
Homo sapiens |
CHEMBL4019947 |
cell-based format |
CHEMBL4095983 |
OBDepict
O
NH
H
O
HO
O
HN
N
|
IC50 |
= |
6.1 |
nM |
523.63 |
O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O |
Homo sapiens |
CHEMBL4019947 |
cell-based format |
CHEMBL4105199 |
OBDepict
H
3
C
O
O
N
H
H
O
OH
|
IC50 |
= |
10.4 |
nM |
479.58 |
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1 |
Homo sapiens |
CHEMBL4019947 |
cell-based format |
CHEMBL4095042 |
OBDepict
O
N
H
H
O
OH
Cl
|
IC50 |
= |
10.7 |
nM |
407.9 |
O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O |
Homo sapiens |
CHEMBL4019947 |
cell-based format |
CHEMBL4165669 |
OBDepict
O
NH
N
H
H
N
H
O
O
O
HO
CH
3
H
NH
HN
NH
2
|
IC50 |
= |
12.1 |
nM |
454.49 |
C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c1cccc(NC(=N)N)c1)c1ccccc1 |
Homo sapiens |
CHEMBL4145047 |
cell-based format |
CHEMBL4080951 |
OBDepict
CH
3
O
O
NH
H
O
OH
|
IC50 |
= |
22.8 |
nM |
403.48 |
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC(c1ccccc1)c1ccccc1 |
Homo sapiens |
CHEMBL4019947 |
cell-based format |
CHEMBL3220312 |
OBDepict
HO
NH
HO
O
N
O
N
H
O
F
F
N
H
CH
3
Cl
|
IC50 |
= |
25.0 |
nM |
518.9 |
Cc1c(Cl)ccc2c(/C=C3NC(=O)N(C(C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)c[nH]c12 |
Homo sapiens |
CHEMBL3223533 |
single protein format |
CHEMBL4064911 |
OBDepict
O
NH
H
O
HO
O
|
IC50 |
= |
55.8 |
nM |
479.58 |
O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O |
Homo sapiens |
CHEMBL4019947 |
cell-based format |
CHEMBL4170132 |
OBDepict
O
HN
N
H
H
N
H
O
O
O
OH
N
H
NH
H
2
N
|
IC50 |
= |
57.5 |
nM |
504.55 |
N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccc3ccccc3c2)c1 |
Homo sapiens |
CHEMBL4145047 |
cell-based format |
CHEMBL4169540 |
OBDepict
O
HN
N
H
H
N
H
O
O
O
OH
N
H
NH
H
2
N
|
IC50 |
= |
77.4 |
nM |
516.56 |
N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC(c2ccccc2)c2ccccc2)c1 |
Homo sapiens |
CHEMBL4145047 |
cell-based format |
CHEMBL4162220 |
OBDepict
O
NH
N
H
H
N
H
O
O
O
HO
N
H
HN
NH
2
|
IC50 |
= |
81.9 |
nM |
476.49 |
N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)Nc2cccc3ccccc23)c1 |
Homo sapiens |
CHEMBL4145047 |
cell-based format |
CHEMBL4100348 |
OBDepict
O
N
H
H
O
OH
+
N
O
_
O
|
IC50 |
= |
87.9 |
nM |
418.45 |
O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O |
Homo sapiens |
CHEMBL4019947 |
cell-based format |
CHEMBL4102803 |
OBDepict
O
N
H
H
O
OH
OH
|
IC50 |
= |
136.4 |
nM |
389.45 |
O=C(CC(c1ccccc1)c1ccccc1)N[C@H](Cc1ccc(O)cc1)C(=O)O |
Homo sapiens |
CHEMBL4019947 |
cell-based format |
CHEMBL4074577 |
OBDepict
O
N
H
H
O
OH
|
IC50 |
= |
140.0 |
nM |
373.45 |
O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O |
Homo sapiens |
CHEMBL4019947 |
cell-based format |
CHEMBL3691722 |
OBDepict
H
2
N
N
O
N
H
3
C
H
3
C
CH
3
O
N
H
3
C
CH
3
Cl
Cl
|
IC50 |
= |
150.2 |
nM |
549.5 |
COc1ccc(CN)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
Homo sapiens |
CHEMBL3707531 |
single protein format |
CHEMBL3653161 |
OBDepict
N
O
N
N
H
3
C
H
3
C
CH
3
O
N
H
3
C
CH
3
Cl
Cl
|
IC50 |
= |
175.0 |
nM |
545.47 |
COc1ccc(C#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
Homo sapiens |
CHEMBL3707750 |
single protein format |
CHEMBL3653167 |
OBDepict
CH
3
O
N
N
N
H
O
H
3
C
CH
3
H
3
C
O
N
H
3
C
CH
3
Cl
Cl
|
IC50 |
= |
179.0 |
nM |
577.51 |
CNC(=O)c1ccc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c1 |
Homo sapiens |
CHEMBL3707750 |
single protein format |
CHEMBL3735996 |
OBDepict
Cl
N
N
O
HO
H
Cl
|
Ki |
= |
200.0 |
nM |
511.41 |
O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1 |
Homo sapiens |
CHEMBL3737264 |
single protein format |
CHEMBL4073512 |
OBDepict
O
N
H
H
O
OH
NH
2
|
IC50 |
= |
207.4 |
nM |
388.47 |
Nc1ccc(C[C@H](NC(=O)CC(c2ccccc2)c2ccccc2)C(=O)O)cc1 |
Homo sapiens |
CHEMBL4019947 |
cell-based format |
CHEMBL4084848 |
OBDepict
O
N
H
H
O
OH
OH
|
IC50 |
= |
214.5 |
nM |
389.45 |
O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O |
Homo sapiens |
CHEMBL4019947 |
cell-based format |
CHEMBL4164619 |
OBDepict
O
NH
N
H
H
N
H
O
O
O
HO
N
H
HN
NH
2
|
IC50 |
= |
219.0 |
nM |
454.49 |
N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccccc2)c1 |
Homo sapiens |
CHEMBL4145047 |
cell-based format |
CHEMBL3653166 |
OBDepict
CH
3
O
N
N
N
O
H
3
C
CH
3
CH
3
H
3
C
O
N
H
3
C
CH
3
Cl
Cl
|
IC50 |
= |
229.0 |
nM |
591.54 |
COc1ccc(C(=O)N(C)C)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
Homo sapiens |
CHEMBL3707750 |
single protein format |
CHEMBL4173995 |
OBDepict
O
NH
N
H
H
N
H
O
O
O
HO
N
H
HN
NH
2
Cl
|
IC50 |
= |
302.0 |
nM |
474.91 |
N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccc(Cl)cc2)c1 |
Homo sapiens |
CHEMBL4145047 |
cell-based format |
CHEMBL3653174 |
OBDepict
HO
O
N
N
H
3
C
H
3
C
CH
3
O
N
H
3
C
CH
3
Cl
Cl
|
IC50 |
= |
340.0 |
nM |
550.49 |
COc1ccc(CO)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
Homo sapiens |
CHEMBL3707750 |
single protein format |
CHEMBL4092607 |
OBDepict
O
N
H
H
O
OH
O
H
3
C
H
3
C
CH
3
|
IC50 |
= |
401.0 |
nM |
445.56 |
CC(C)(C)Oc1ccc(C[C@H](NC(=O)CC(c2ccccc2)c2ccccc2)C(=O)O)cc1 |
Homo sapiens |
CHEMBL4019947 |
cell-based format |
CHEMBL3653159 |
OBDepict
CH
3
O
F
N
N
H
3
C
CH
3
O
N
H
3
C
CH
3
Cl
Cl
|
IC50 |
= |
411.0 |
nM |
538.45 |
COc1cccc(F)c1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
Homo sapiens |
CHEMBL3707750 |
single protein format |
CHEMBL3691721 |
OBDepict
N
N
O
N
H
3
C
H
3
C
CH
3
O
N
H
3
C
CH
3
Cl
Cl
|
IC50 |
= |
452.0 |
nM |
545.47 |
COc1ccc(C#N)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
Homo sapiens |
CHEMBL3707531 |
single protein format |
CHEMBL3653158 |
OBDepict
CH
3
O
N
N
F
H
3
C
CH
3
O
N
H
3
C
CH
3
Cl
Cl
|
IC50 |
= |
468.0 |
nM |
538.45 |
COc1ccc(F)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
Homo sapiens |
CHEMBL3707750 |
single protein format |
CHEMBL3691739 |
OBDepict
CH
3
O
N
N
H
3
C
CH
3
O
N
H
CH
3
O
Cl
Cl
N
H
3
C
CH
3
|
IC50 |
= |
489.1 |
nM |
593.55 |
COc1ccccc1-n1nc2c(c1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1OCCN(C)C)C2=O |
Homo sapiens |
CHEMBL3707531 |
single protein format |
CHEMBL3691702 |
OBDepict
CH
3
O
N
N
N
O
H
3
C
CH
3
CH
3
H
3
C
O
N
H
3
C
CH
3
Cl
Cl
|
IC50 |
= |
500.6 |
nM |
591.54 |
COc1ccc(C(=O)N(C)C)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
Homo sapiens |
CHEMBL3707531 |
single protein format |
CHEMBL3691710 |
OBDepict
CH
3
O
N
N
N
H
O
H
3
C
CH
3
H
3
C
O
N
H
3
C
N
Cl
CH
3
Cl
O
|
IC50 |
= |
505.1 |
nM |
594.5 |
CNC(=O)c1ccc(OC)c(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c1 |
Homo sapiens |
CHEMBL3707531 |
single protein format |
CHEMBL3653164 |
OBDepict
CH
3
O
N
N
O
CH
3
N
N
H
3
C
CH
3
O
N
H
3
C
CH
3
Cl
Cl
|
IC50 |
= |
530.0 |
nM |
552.46 |
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 |
Homo sapiens |
CHEMBL3707750 |
single protein format |
CHEMBL3653162 |
OBDepict
CH
3
O
N
N
H
3
C
CH
3
O
N
CH
3
CH
3
Cl
Cl
|
IC50 |
= |
534.0 |
nM |
520.46 |
COc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
Homo sapiens |
CHEMBL3707750 |
single protein format |
CHEMBL3687290 |
OBDepict
H
3
C
O
N
N
CH
3
H
3
C
O
N
F
F
Cl
F
|
IC50 |
= |
585.3 |
nM |
511.93 |
COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(F)c(F)c1)N(c1cccc(Cl)c1F)C2=O |
Homo sapiens |
CHEMBL3707531 |
single protein format |
CHEMBL3691709 |
OBDepict
H
3
C
O
N
N
CH
3
CH
3
O
N
CH
3
N
Cl
Cl
O
H
3
C
|
IC50 |
= |
625.4 |
nM |
551.47 |
CCn1cc(N2C(=O)c3nn(-c4ccccc4OC)c(C(C)C)c3C2c2ccc(Cl)cc2C)cc(Cl)c1=O |
Homo sapiens |
CHEMBL3707531 |
single protein format |
CHEMBL3217780 |
OBDepict
S
N
H
HN
O
O
N
+
N
O
_
O
|
IC50 |
= |
630.0 |
nM |
494.53 |
O=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 |
Homo sapiens |
CHEMBL3227585 |
single protein format |
CHEMBL3691697 |
OBDepict
CH
3
O
N
N
N
H
O
H
3
C
CH
3
H
3
C
O
N
H
3
C
CH
3
Cl
Cl
|
IC50 |
= |
649.8 |
nM |
577.51 |
CNC(=O)c1ccc(OC)c(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c1 |
Homo sapiens |
CHEMBL3707531 |
single protein format |
CHEMBL3220103 |
OBDepict
O
N
H
HN
O
O
N
+
N
O
_
O
|
IC50 |
= |
680.0 |
nM |
478.46 |
O=C1NC(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)N1 |
Homo sapiens |
CHEMBL3227585 |
single protein format |
CHEMBL3691737 |
OBDepict
CH
3
O
N
N
H
3
C
CH
3
O
N
H
H
3
C
CH
3
Cl
Cl
|
IC50 |
= |
699.9 |
nM |
520.46 |
COc1ccccc1-n1nc2c(c1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
Homo sapiens |
CHEMBL3707531 |
single protein format |
CHEMBL3653160 |
OBDepict
Cl
CH
3
N
N
O
N
CH
3
H
3
C
H
3
C
Cl
O
F
F
F
|
IC50 |
= |
703.0 |
nM |
574.43 |
Cc1cc(Cl)ccc1C1c2c(nc(-c3ccccc3OC(F)(F)F)n2C(C)C)C(=O)N1c1cc(Cl)ccc1C |
Homo sapiens |
CHEMBL3707750 |
single protein format |
CHEMBL3653220 |
OBDepict
CH
3
O
N
N
H
3
C
CH
3
O
N
CH
3
F
Cl
Cl
|
IC50 |
= |
710.0 |
nM |
524.42 |
COc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O |
Homo sapiens |
CHEMBL3707750 |
single protein format |
CHEMBL3653176 |
OBDepict
HO
O
N
N
H
3
C
H
3
C
CH
3
O
N
F
Cl
Cl
|
IC50 |
= |
760.0 |
nM |
540.42 |
COc1ccc(CO)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O |
Homo sapiens |
CHEMBL3707750 |
single protein format |
CHEMBL3653172 |
OBDepict
CH
3
O
N
N
N
H
3
C
CH
3
O
N
CH
3
CH
3
Cl
Cl
|
IC50 |
= |
790.0 |
nM |
521.45 |
COc1cnccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
Homo sapiens |
CHEMBL3707750 |
single protein format |
CHEMBL4177354 |
OBDepict
O
NH
N
H
H
N
H
O
O
O
HO
N
H
HN
NH
2
|
IC50 |
= |
812.0 |
nM |
530.59 |
N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(c2ccccc2)c2ccccc2)c1 |
Homo sapiens |
CHEMBL4145047 |
cell-based format |
CHEMBL4163249 |
OBDepict
O
NH
N
H
H
N
H
O
O
O
HO
N
H
HN
NH
2
|
IC50 |
= |
836.0 |
nM |
440.46 |
N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccccc2)c1 |
Homo sapiens |
CHEMBL4145047 |
cell-based format |
CHEMBL3691708 |
OBDepict
CH
3
O
N
O
N
Cl
O
N
N
CH
3
H
3
C
CH
3
Cl
O
CH
3
|
IC50 |
= |
838.1 |
nM |
581.5 |
COCCn1cc(N2C(=O)c3nn(-c4ccccc4OC)c(C(C)C)c3C2c2ccc(Cl)cc2C)cc(Cl)c1=O |
Homo sapiens |
CHEMBL3707531 |
single protein format |
CHEMBL3347643 |
OBDepict
CH
3
O
O
Cl
O
O
CH
3
N
O
N
CH
3
|
IC50 |
= |
847.4 |
nM |
428.87 |
CCOc1cc(/C=C2C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC |
Homo sapiens |
CHEMBL4019947 |
cell-based format |
CHEMBL3220102 |
OBDepict
N
N
O
HN
O
N
H
S
|
IC50 |
= |
900.0 |
nM |
474.55 |
N#Cc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=S)NC3=O)c2-c2ccccc2)cc1 |
Homo sapiens |
CHEMBL3227585 |
single protein format |
CHEMBL3657117 |
OBDepict
H
3
C
O
N
CH
3
H
N
H
N
N
O
N
O
H
3
C
O
H
3
C
Cl
Cl
F
|
IC50 |
= |
950.0 |
nM |
572.42 |
COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O |
Homo sapiens |
CHEMBL3707750 |
single protein format |