molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4859660 |
|
IC50 |
= |
-4500.0 |
nM |
378.36 |
Nc1ncc(-c2cccc([N+](=O)[O-])c2F)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804372 |
cell-based format |
CHEMBL1421 |
OBDepict
HO
N
N
N
N
N
H
CH
3
N
S
N
H
O
H
3
C
Cl
|
IC50 |
= |
1.3 |
nM |
488.02 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 |
Homo sapiens |
CHEMBL4412234 |
single protein format |
CHEMBL591325 |
OBDepict
H
3
C
N
CH
3
O
N
H
N
N
O
H
2
N
O
|
IC50 |
= |
1.7 |
nM |
483.57 |
CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2 |
Homo sapiens |
CHEMBL1049479 |
single protein format |
CHEMBL1873475 |
OBDepict
CH
2
N
O
H
N
N
N
N
H
2
N
O
|
IC50 |
= |
2.2 |
nM |
440.51 |
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 |
Homo sapiens |
CHEMBL3887546 |
single protein format |
CHEMBL3647967 |
OBDepict
CH
2
HN
O
H
H
N
N
N
N
H
2
N
O
|
IC50 |
= |
2.4 |
nM |
454.53 |
C=CC(=O)N[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1 |
Homo sapiens |
CHEMBL3887546 |
single protein format |
CHEMBL4577049 |
OBDepict
O
N
N
H
H
3
C
H
3
C
CH
3
N
N
N
H
O
CH
3
N
H
O
N
N
|
IC50 |
= |
4.0 |
nM |
592.7 |
Cc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12 |
Homo sapiens |
CHEMBL4308764 |
single protein format |
CHEMBL589630 |
OBDepict
NH
2
O
NH
2
N
H
O
F
F
O
|
IC50 |
= |
4.5 |
nM |
433.41 |
NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N |
Homo sapiens |
CHEMBL1049492 |
single protein format |
CHEMBL4437906 |
OBDepict
CH
3
NH
N
N
CH
3
O
H
CH
3
N
O
N
N
N
H
O
CH
3
H
3
C
CH
3
|
IC50 |
= |
8.0 |
nM |
569.71 |
CCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1n[nH]c(=O)c(C)c1C |
Homo sapiens |
CHEMBL4308759 |
single protein format |
CHEMBL4798527 |
OBDepict
H
3
C
N
H
N
O
N
NH
2
N
N
H
CH
3
F
F
F
H
HO
|
IC50 |
= |
9.0 |
nM |
548.57 |
Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12 |
Homo sapiens |
CHEMBL4766170 |
single protein format |
CHEMBL1171837 |
OBDepict
H
3
C
N
N
F
F
F
N
H
O
CH
3
N
N
N
|
IC50 |
= |
12.7 |
nM |
532.57 |
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 |
Homo sapiens |
CHEMBL4721775 |
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 |
= |
14.3 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL4328378 |
single protein format |
CHEMBL4483095 |
OBDepict
O
N
N
H
H
3
C
H
3
C
CH
3
N
N
N
H
O
N
H
O
N
N
|
IC50 |
= |
26.0 |
nM |
578.68 |
CC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(NC(=O)c4cnn5ccccc45)cc3)c3ccccc32)CC1 |
Homo sapiens |
CHEMBL4308759 |
single protein format |
CHEMBL47203 |
OBDepict
H
3
C
N
N
H
H
N
N
N
NH
2
O
|
IC50 |
= |
41.0 |
nM |
482.63 |
CN1CCN([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1 |
Homo sapiens |
CHEMBL814626 |
single protein format |
CHEMBL4469360 |
OBDepict
CH
3
O
N
N
N
H
O
CH
3
N
H
O
N
N
H
3
C
|
IC50 |
= |
42.0 |
nM |
454.49 |
COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C)cnn2c1 |
Homo sapiens |
CHEMBL4308759 |
single protein format |
CHEMBL288441 |
OBDepict
CH
3
O
O
N
N
H
N
N
Cl
O
H
3
C
Cl
N
CH
3
|
IC50 |
= |
63.0 |
nM |
530.46 |
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl |
Homo sapiens |
CHEMBL1244342 |
single protein format |
CHEMBL4591137 |
OBDepict
CH
3
NH
N
N
CH
3
O
H
N
O
N
N
N
H
O
CH
3
H
3
C
CH
3
|
IC50 |
= |
70.0 |
nM |
555.68 |
CCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1n[nH]c(=O)cc1C |
Homo sapiens |
CHEMBL4308759 |
single protein format |
CHEMBL4555519 |
OBDepict
O
N
N
H
CH
3
CH
3
CH
3
N
N
N
H
O
Cl
N
N
H
O
|
IC50 |
= |
79.0 |
nM |
548.05 |
CC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(-c4ccc(=O)[nH]n4)c(Cl)c3)c3ccccc32)CC1 |
Homo sapiens |
CHEMBL4308759 |
single protein format |
CHEMBL4518970 |
OBDepict
O
N
N
H
CH
3
CH
3
CH
3
N
N
N
H
O
Cl
N
N
CH
3
H
O
|
IC50 |
= |
80.0 |
nM |
562.07 |
Cc1cc(=O)[nH]nc1-c1ccc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)cc1Cl |
Homo sapiens |
CHEMBL4308759 |
single protein format |
CHEMBL1762530 |
OBDepict
HO
N
CH
3
CH
3
N
N
N
H
N
N
O
O
|
IC50 |
= |
80.0 |
nM |
490.61 |
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1 |
Homo sapiens |
CHEMBL1763678 |
single protein format |
CHEMBL4868141 |
OBDepict
H
2
N
N
O
O
HN
NH
S
O
O
|
IC50 |
= |
100.0 |
nM |
532.67 |
Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804372 |
cell-based format |
CHEMBL4106978 |
OBDepict
O
N
H
H
N
N
N
H
2
N
HN
O
N
F
F
F
|
IC50 |
= |
162.0 |
nM |
535.53 |
Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12 |
Homo sapiens |
CHEMBL4727420 |
single protein format |
CHEMBL460472 |
OBDepict
CH
3
O
N
O
N
N
H
O
CH
3
N
O
N
OH
CH
3
H
3
C
|
IC50 |
= |
165.0 |
nM |
539.59 |
COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1 |
Homo sapiens |
CHEMBL985579 |
single protein format |
CHEMBL4862806 |
OBDepict
CH
3
N
N
N
H
2
N
CH
3
NH
O
F
F
F
F
F
F
|
IC50 |
= |
187.0 |
nM |
543.47 |
Cc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N |
Homo sapiens |
CHEMBL4839605 |
single protein format |
CHEMBL4103954 |
OBDepict
O
N
H
CH
3
H
N
N
N
H
2
N
F
HN
O
N
F
F
F
|
IC50 |
= |
201.0 |
nM |
581.57 |
C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1 |
Homo sapiens |
CHEMBL4717039 |
single protein format |
CHEMBL4114929 |
OBDepict
CH
3
O
N
N
H
O
N
H
2
N
N
N
H
N
F
F
F
H
O
|
IC50 |
= |
227.0 |
nM |
565.56 |
COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12 |
Homo sapiens |
CHEMBL4727420 |
single protein format |
CHEMBL4799627 |
OBDepict
O
N
CH
3
O
H
N
N
N
NH
2
F
N
H
O
N
F
F
F
|
IC50 |
= |
253.0 |
nM |
597.57 |
CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)COC1 |
Homo sapiens |
CHEMBL4717039 |
single protein format |
CHEMBL4076024 |
OBDepict
CH
3
O
N
O
H
N
N
N
H
2
N
F
N
H
O
N
F
F
F
|
IC50 |
= |
261.0 |
nM |
571.54 |
COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1 |
Homo sapiens |
CHEMBL4057954 |
single protein format |
CHEMBL217090 |
OBDepict
Cl
N
H
O
O
N
N
O
O
O
N
|
IC50 |
= |
270.0 |
nM |
527.02 |
Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2 |
Homo sapiens |
CHEMBL854964 |
single protein format |
CHEMBL3577124 |
OBDepict
CH
3
N
H
N
N
N
H
3
C
CH
3
NH
F
N
H
O
H
3
C
CH
3
H
3
C
|
IC50 |
= |
290.0 |
nM |
424.52 |
CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1 |
Homo sapiens |
CHEMBL3578505 |
cell-based format |
CHEMBL4749037 |
OBDepict
O
O
N
H
H
N
N
N
H
2
N
HN
O
N
F
F
F
|
IC50 |
= |
290.0 |
nM |
537.5 |
Nc1nccn2c([C@@H]3CC[C@H]4COC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12 |
Homo sapiens |
CHEMBL4727420 |
single protein format |
CHEMBL4108687 |
OBDepict
O
O
N
H
3
C
CH
3
H
H
N
N
N
H
2
N
N
H
O
N
F
F
F
|
IC50 |
= |
350.0 |
nM |
565.56 |
CC1(C)OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]21 |
Homo sapiens |
CHEMBL4727420 |
single protein format |
CHEMBL4436086 |
OBDepict
OH
N
H
N
N
Br
O
O
|
IC50 |
= |
402.0 |
nM |
462.3 |
Oc1cccc(Nc2nc(/C=C/c3cc4c(cc3Br)OCO4)nc3ccccc23)c1 |
Homo sapiens |
CHEMBL4412234 |
single protein format |
CHEMBL4588040 |
OBDepict
CH
3
HN
N
N
O
CH
3
H
N
O
N
N
N
H
O
H
3
C
CH
3
H
3
C
|
IC50 |
= |
430.0 |
nM |
555.68 |
CCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1cc(C)c(=O)[nH]n1 |
Homo sapiens |
CHEMBL4308759 |
single protein format |
CHEMBL4077588 |
OBDepict
F
N
HN
O
N
H
2
N
N
N
H
N
F
F
F
O
|
IC50 |
= |
455.0 |
nM |
583.59 |
Nc1nccn2c([C@@H]3CCCN(C4CCOCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12 |
Homo sapiens |
CHEMBL4057954 |
single protein format |
CHEMBL4437669 |
OBDepict
OH
N
H
N
N
+
N
O
_
O
|
IC50 |
= |
473.0 |
nM |
384.4 |
O=[N+]([O-])c1cccc(/C=C/c2nc(Nc3cccc(O)c3)c3ccccc3n2)c1 |
Homo sapiens |
CHEMBL4412234 |
single protein format |
CHEMBL573578 |
OBDepict
H
2
N
N
N
N
N
CH
3
H
3
C
CH
3
|
IC50 |
= |
510.0 |
nM |
331.42 |
CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21 |
Homo sapiens |
CHEMBL1061991 |
single protein format |
CHEMBL4062498 |
OBDepict
CH
3
O
N
O
O
H
N
N
N
H
2
N
F
N
H
O
N
F
F
F
|
IC50 |
= |
626.0 |
nM |
573.51 |
COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1 |
Homo sapiens |
CHEMBL4057954 |
single protein format |
CHEMBL306380 |
OBDepict
CH
3
N
N
NH
2
N
N
CH
3
CH
3
H
3
C
|
IC50 |
= |
640.0 |
nM |
281.36 |
Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 |
Homo sapiens |
CHEMBL1061991 |
single protein format |
CHEMBL436137 |
OBDepict
CH
3
CH
3
CH
3
N
N
N
N
H
O
N
|
IC50 |
= |
659.0 |
nM |
453.59 |
Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1 |
Homo sapiens |
CHEMBL908998 |
single protein format |
CHEMBL4060757 |
OBDepict
F
N
NH
O
N
NH
2
N
N
H
O
N
F
F
F
O
|
IC50 |
= |
665.0 |
nM |
585.56 |
Nc1nccn2c([C@H]3CN(C4CCOCC4)CCO3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12 |
Homo sapiens |
CHEMBL4057954 |
single protein format |
CHEMBL1090672 |
OBDepict
CH
3
O
N
N
H
O
|
IC50 |
= |
704.0 |
nM |
278.31 |
COc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1 |
Homo sapiens |
CHEMBL4412234 |
single protein format |
CHEMBL4476482 |
OBDepict
CH
3
O
N
N
HN
O
O
|
IC50 |
= |
706.0 |
nM |
397.43 |
COc1ccccc1/C=C/c1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1 |
Homo sapiens |
CHEMBL4412234 |
single protein format |
CHEMBL4107779 |
OBDepict
O
N
H
H
N
N
N
H
2
N
O
N
H
O
N
F
F
F
|
IC50 |
= |
717.0 |
nM |
591.59 |
Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12 |
Homo sapiens |
CHEMBL4727420 |
single protein format |
CHEMBL217092 |
OBDepict
H
3
C
N
N
O
O
N
N
HN
O
Cl
O
O
|
IC50 |
= |
840.0 |
nM |
542.04 |
CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1 |
Homo sapiens |
CHEMBL854964 |
single protein format |