molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL1289645 |
|
IC50 |
= |
16.6 |
nM |
523.9 |
CCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1 |
Homo sapiens |
CHEMBL1292096 |
single protein format |
CHEMBL194068 |
OBDepict
CH
3
N
H
H
O
HN
O
O
O
H
3
C
H
H
O
N
H
CH
3
H
3
C
|
IC50 |
= |
29.0 |
nM |
417.51 |
CCCC[C@H](NC(=O)O[C@@H]1C(=O)NCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1 |
Homo sapiens |
CHEMBL829137 |
single protein format |
CHEMBL1289305 |
OBDepict
CH
3
N
H
O
N
H
O
O
N
Cl
N
H
F
F
F
|
IC50 |
= |
29.5 |
nM |
402.76 |
CCC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1cc[nH]n1 |
Homo sapiens |
CHEMBL1292096 |
single protein format |
CHEMBL1289644 |
OBDepict
H
3
C
N
N
HN
O
O
N
H
CH
3
O
Cl
O
F
F
F
N
|
IC50 |
= |
36.3 |
nM |
509.87 |
CC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1 |
Homo sapiens |
CHEMBL1292096 |
single protein format |
CHEMBL218394 |
OBDepict
O
NH
N
H
H
H
3
C
H
3
C
CH
3
H
3
C
CH
3
H
3
C
N
O
H
H
N
H
O
H
H
3
C
CH
3
O
O
NH
2
|
IC50 |
= |
75.0 |
nM |
519.69 |
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |
Homo sapiens |
CHEMBL1245051 |
single protein format |
CHEMBL196896 |
OBDepict
CH
3
N
H
H
O
HN
O
O
O
H
3
C
H
H
O
O
CH
3
H
3
C
|
IC50 |
= |
79.0 |
nM |
418.49 |
CCCC[C@H](NC(=O)O[C@@H]1C(=O)OCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1 |
Homo sapiens |
CHEMBL829137 |
single protein format |
CHEMBL3648398 |
OBDepict
O
N
H
H
N
O
H
H
Cl
O
H
O
|
Ki |
= |
100.0 |
nM |
404.89 |
O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccccc1 |
Homo sapiens |
CHEMBL3707692 |
single protein format |
CHEMBL191584 |
OBDepict
CH
3
N
H
H
O
HN
O
O
O
N
H
H
N
H
3
C
H
3
C
H
3
C
N
N
F
F
F
|
IC50 |
= |
130.0 |
nM |
562.59 |
CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1 |
Homo sapiens |
CHEMBL827829 |
single protein format |
CHEMBL390474 |
OBDepict
O
O
N
H
H
O
H
3
C
H
3
C
|
IC50 |
= |
131.0 |
nM |
247.29 |
Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C |
Homo sapiens |
CHEMBL907578 |
single protein format |
CHEMBL541700 |
OBDepict
CH
3
CH
3
H
N
H
O
O
CH
3
H
3
C
H
HN
O
H
3
C
CH
3
H
NH
O
CH
3
CH
3
CH
3
H
N
O
O
H
H
3
C
O
H
3
C
|
IC50 |
= |
140.0 |
nM |
592.78 |
CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1C)N(C)C |
Homo sapiens |
CHEMBL3108103 |
single protein format |
CHEMBL230474 |
OBDepict
O
O
N
H
H
O
|
IC50 |
= |
158.0 |
nM |
219.24 |
O=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1 |
Homo sapiens |
CHEMBL907578 |
single protein format |
CHEMBL234367 |
OBDepict
CH
3
N
H
H
O
HN
O
O
O
N
H
H
N
H
3
C
H
3
C
H
3
C
N
N
F
F
F
|
IC50 |
= |
170.0 |
nM |
562.59 |
CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1 |
Homo sapiens |
CHEMBL827829 |
single protein format |
CHEMBL3648411 |
OBDepict
O
N
H
H
N
N
O
N
H
H
Cl
O
H
O
|
Ki |
= |
170.0 |
nM |
470.96 |
O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2ccnc2)c1 |
Homo sapiens |
CHEMBL3707692 |
single protein format |
CHEMBL193582 |
OBDepict
H
3
C
NH
H
O
NH
O
O
O
H
3
C
H
CH
3
H
3
C
H
3
C
|
IC50 |
= |
180.0 |
nM |
442.6 |
CCCC[C@H](NC(=O)OC1C2(C)CCC(C2)C1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1 |
Homo sapiens |
CHEMBL829137 |
single protein format |
CHEMBL196298 |
OBDepict
CH
3
N
H
H
O
HN
O
O
O
CH
3
H
|
IC50 |
= |
190.0 |
nM |
400.52 |
CCCC[C@H](NC(=O)OC1CC2CCC1C2)C(=O)C(=O)N[C@H](C)c1ccccc1 |
Homo sapiens |
CHEMBL829137 |
single protein format |
CHEMBL1668599 |
OBDepict
CH
3
O
O
OH
CH
3
O
H
3
C
N
O
CH
3
OH
|
Ki |
= |
200.0 |
nM |
331.32 |
COc1c(OC)c(OC)c2c(c1O)c(=O)c1cccc(O)c1n2C |
Homo sapiens |
CHEMBL1670880 |
assay format |
CHEMBL3648405 |
OBDepict
O
N
H
H
N
N
O
N
N
N
H
H
Cl
O
H
O
|
Ki |
= |
240.0 |
nM |
472.93 |
O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1 |
Homo sapiens |
CHEMBL3707692 |
single protein format |
CHEMBL196240 |
OBDepict
CH
3
N
H
H
O
HN
O
O
O
H
3
C
H
H
|
IC50 |
= |
290.0 |
nM |
422.53 |
CCCC[C@H](NC(=O)O[C@H]1CCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1 |
Homo sapiens |
CHEMBL829137 |
single protein format |
CHEMBL195963 |
OBDepict
H
3
C
N
H
H
O
N
H
O
O
O
CH
3
H
H
|
IC50 |
= |
340.0 |
nM |
436.55 |
CCCC[C@H](NC(=O)O[C@H]1CCCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1 |
Homo sapiens |
CHEMBL829137 |
single protein format |
CHEMBL197509 |
OBDepict
H
3
C
N
H
H
O
NH
O
O
O
CH
3
H
|
IC50 |
= |
390.0 |
nM |
440.58 |
CCCC[C@H](NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)C(=O)N[C@H](C)c1ccccc1 |
Homo sapiens |
CHEMBL829137 |
single protein format |
CHEMBL2042470 |
OBDepict
_
O
+
N
O
N
O
H
O
|
Ki |
= |
400.0 |
nM |
346.34 |
O=c1c2cc(OCc3ccccc3)ccc2[nH]c2ccc([N+](=O)[O-])cc12 |
Homo sapiens |
CHEMBL2043897 |
assay format |
CHEMBL4438688 |
OBDepict
OH
O
HO
H
OH
H
O
H
OH
OH
HO
HO
HO
|
IC50 |
= |
420.0 |
nM |
544.51 |
O=C(c1ccc(O)cc1O)[C@H]1[C@H](c2ccc(O)cc2)c2cc(O)c(O)cc2[C@H](O)[C@]1(O)C(=O)c1ccc(O)cc1 |
Homo sapiens |
CHEMBL4376337 |
single protein format |
CHEMBL190053 |
OBDepict
CH
3
N
H
H
O
N
H
O
O
O
N
H
H
N
H
3
C
H
3
C
CH
3
N
N
F
F
F
|
IC50 |
= |
430.0 |
nM |
562.59 |
CCCC[C@H](NC(=O)O[C@H](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1 |
Homo sapiens |
CHEMBL827829 |
single protein format |
CHEMBL1668597 |
OBDepict
CH
3
O
OH
N
CH
3
OH
O
OH
CH
3
CH
3
CH
3
H
3
C
|
Ki |
= |
500.0 |
nM |
423.51 |
COc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3c(CC=C(C)C)ccc(O)c3n(C)c12 |
Homo sapiens |
CHEMBL1670880 |
assay format |
CHEMBL4462944 |
OBDepict
HO
H
H
O
OH
O
O
OH
HO
OH
OH
|
IC50 |
= |
700.0 |
nM |
526.5 |
O=C1c2ccc(O)cc2OC2c3cc(O)c(O)cc3[C@@H](c3ccc(O)cc3)[C@@H](C(=O)c3ccc(O)cc3O)C12 |
Homo sapiens |
CHEMBL4376337 |
single protein format |
CHEMBL3648397 |
OBDepict
O
N
H
H
N
O
H
H
F
O
H
O
|
Ki |
= |
700.0 |
nM |
388.44 |
O=C(N[C@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccccc1 |
Homo sapiens |
CHEMBL3707692 |
single protein format |
CHEMBL481611 |
OBDepict
H
HN
F
F
F
H
N
H
O
F
CH
3
CH
3
N
S
O
O
CH
3
|
IC50 |
= |
762.0 |
nM |
525.57 |
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 |
Homo sapiens |
CHEMBL945084 |
single protein format |
CHEMBL2042446 |
OBDepict
CH
3
N
H
O
|
Ki |
= |
800.0 |
nM |
277.37 |
CCCCc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1 |
Homo sapiens |
CHEMBL2043893 |
assay format |
CHEMBL2042454 |
OBDepict
OH
O
N
H
+
N
O
O
_
O
|
Ki |
= |
800.0 |
nM |
414.42 |
O=C(O)c1cc2ccccc2cc1Nc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1 |
Homo sapiens |
CHEMBL2043895 |
assay format |
CHEMBL230478 |
OBDepict
H
3
C
CH
3
O
H
H
O
N
O
|
IC50 |
= |
894.0 |
nM |
199.25 |
CC(C)CO[C@H]1CCN2C[C@H]1OC2=O |
Homo sapiens |
CHEMBL907578 |
single protein format |
CHEMBL2042454 |
OBDepict
OH
O
N
H
+
N
O
O
_
O
|
IC50 |
= |
1000.0 |
nM |
414.42 |
O=C(O)c1cc2ccccc2cc1Nc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1 |
Homo sapiens |
CHEMBL2043890 |
assay format |
CHEMBL451705 |
OBDepict
CH
3
O
O
N
CH
3
CH
3
OH
O
OH
|
Ki |
= |
1000.0 |
nM |
301.3 |
COc1cc(O)c2c(=O)c3cccc(O)c3n(C)c2c1OC |
Homo sapiens |
CHEMBL1670880 |
assay format |