molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL2208337 |
|
Ki |
= |
0.32 |
nM |
500.6 |
N=C(N)NCCC[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL2208303 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
0.8 |
nM |
450.54 |
N=C(N)NCCC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL2208301 |
OBDepict
H
2
N
N
H
NH
N
H
H
N
H
O
O
H
O
NH
2
N
S
|
Ki |
= |
0.9 |
nM |
573.72 |
N=C(N)NCCC[C@H](NC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL4793841 |
OBDepict
NH
2
N
H
N
Cl
Cl
|
Ki |
= |
1.0 |
nM |
242.11 |
NC1=NC=C(c2ccc(Cl)c(Cl)c2)CN1 |
Homo sapiens |
CHEMBL4772288 |
cell membrane format |
CHEMBL2208338 |
OBDepict
NH
2
NH
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
2.0 |
nM |
500.6 |
N=C(N)NCCC[C@@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL2208325 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
2.0 |
nM |
500.6 |
N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL2208320 |
OBDepict
NH
2
NH
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
5.0 |
nM |
500.6 |
N=C(N)NCCC[C@@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL2208322 |
OBDepict
NH
2
HN
NH
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
6.0 |
nM |
500.6 |
N=C(N)NCCC[C@@H](NC(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL2208319 |
OBDepict
NH
2
NH
HN
NH
H
N
H
O
O
H
O
NH
2
|
Ki |
= |
10.0 |
nM |
514.63 |
N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL2208340 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
11.0 |
nM |
424.51 |
N=C(N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL332347 |
OBDepict
O
N
H
N
H
H
O
N
H
2
N
NH
2
HO
|
Ki |
= |
12.0 |
nM |
473.58 |
NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |
Homo sapiens |
CHEMBL3750357 |
cell-based format |
CHEMBL2440929 |
OBDepict
H
2
N
HN
NH
NH
H
N
H
O
O
OH
|
Ki |
= |
12.0 |
nM |
473.58 |
N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |
Homo sapiens |
CHEMBL4772232 |
cell-based format |
CHEMBL4777535 |
OBDepict
NH
2
N
H
NH
N
CH
3
|
Ki |
= |
13.0 |
nM |
200.25 |
Cc1cc(NC(=N)N)nc2ccccc12 |
Homo sapiens |
CHEMBL4772260 |
single protein format |
CHEMBL2208299 |
OBDepict
NH
2
NH
HN
NH
H
N
H
O
O
H
O
NH
2
|
Ki |
= |
15.0 |
nM |
514.63 |
N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL1672380 |
OBDepict
NH
2
N
H
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
22.0 |
nM |
482.63 |
N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL2208339 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
23.0 |
nM |
424.51 |
N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL4799458 |
OBDepict
NH
2
N
H
NH
N
CH
3
Cl
|
Ki |
= |
24.0 |
nM |
234.69 |
Cc1cc(NC(=N)N)nc2ccc(Cl)cc12 |
Homo sapiens |
CHEMBL4772260 |
single protein format |
CHEMBL2208305 |
OBDepict
NH
2
N
H
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
29.0 |
nM |
482.63 |
N=C(N)NCCC[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL2208316 |
OBDepict
H
2
N
N
H
HN
N
H
H
N
H
O
O
H
O
NH
2
|
Ki |
= |
35.0 |
nM |
438.53 |
N=C(N)NCCC[C@@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL326770 |
OBDepict
H
2
N
N
H
2
N
N
H
H
N
H
O
O
H
NH
H
O
NH
2
O
H
N
H
O
H
2
N
|
Ki |
= |
40.0 |
nM |
545.65 |
NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL4772215 |
cell-based format |
CHEMBL2208307 |
OBDepict
NH
2
N
H
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
51.0 |
nM |
482.63 |
N=C(N)NCCC[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL3360829 |
OBDepict
CH
3
N
H
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
58.0 |
nM |
481.64 |
CC(=N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL3387180 |
cell-based format |
CHEMBL3361425 |
OBDepict
NH
2
N
H
HN
NH
O
HN
N
|
Ki |
= |
81.0 |
nM |
394.52 |
N=C(N)NCCNC(=O)C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL2208304 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
84.0 |
nM |
450.54 |
N=C(N)NCCC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL2208294 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
87.0 |
nM |
474.57 |
N=C(N)NCCC[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL3361418 |
OBDepict
H
2
N
HN
NH
N
H
O
HN
N
|
Ki |
= |
94.0 |
nM |
444.58 |
N=C(N)NCC(=O)NCC1(Nc2cccc3ccccc23)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL2208334 |
OBDepict
CH
3
O
N
H
O
H
HN
O
H
N
H
O
NH
2
HN
H
2
N
|
Ki |
= |
106.0 |
nM |
454.53 |
COc1cccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1 |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL2208323 |
OBDepict
NH
2
HN
NH
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
110.0 |
nM |
500.6 |
N=C(N)NCCC[C@@H](NC(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL3361433 |
OBDepict
H
2
N
HN
NH
N
H
O
N
|
Ki |
= |
112.0 |
nM |
443.6 |
N=C(N)NCC(=O)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL3361431 |
OBDepict
H
2
N
NH
HN
NH
O
NH
N
Br
|
Ki |
= |
112.0 |
nM |
473.42 |
N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc(Br)cc2)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL2208306 |
OBDepict
NH
2
N
H
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
114.0 |
nM |
482.63 |
N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL3361419 |
OBDepict
H
3
C
O
N
H
O
CH
3
NH
N
O
HN
NH
NH
2
|
Ki |
= |
114.0 |
nM |
454.58 |
COc1cc(NC2(CNC(=O)CNC(=N)N)CCN(Cc3ccccc3)CC2)cc(OC)c1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL2208312 |
OBDepict
NH
2
HN
NH
N
H
H
N
H
O
O
H
N
O
H
2
N
|
Ki |
= |
121.0 |
nM |
475.55 |
N=C(N)NCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL3361430 |
OBDepict
O
NH
HN
NH
NH
H
2
N
N
|
Ki |
= |
141.0 |
nM |
444.58 |
N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc3ccccc3c2)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL3361424 |
OBDepict
NH
2
NH
HN
N
H
O
N
|
Ki |
= |
151.0 |
nM |
407.56 |
N=C(N)NCC(=O)NCC1(CCc2ccccc2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL2208326 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
167.0 |
nM |
500.6 |
N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL4778746 |
OBDepict
O
HN
H
N
H
O
N
|
Ki |
= |
172.0 |
nM |
483.66 |
O=C(N[C@@H](CCCN1CCCCC1)C(=O)NCCc1ccccc1)c1ccccc1-c1ccccc1 |
Homo sapiens |
CHEMBL4772281 |
cell membrane format |
CHEMBL3361421 |
OBDepict
H
2
N
NH
HN
NH
O
NH
N
Cl
Cl
|
Ki |
= |
191.0 |
nM |
463.41 |
N=C(N)NCC(=O)NCC1(Nc2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL2204019 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
198.0 |
nM |
424.51 |
N=C(N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL3361420 |
OBDepict
CH
3
O
N
H
HN
N
O
NH
HN
H
2
N
|
Ki |
= |
201.0 |
nM |
424.55 |
COc1cccc(NC2(CNC(=O)CNC(=N)N)CCN(Cc3ccccc3)CC2)c1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL2208317 |
OBDepict
H
2
N
N
H
HN
N
H
H
N
H
O
O
H
O
NH
2
|
Ki |
= |
273.0 |
nM |
438.53 |
N=C(N)NCCC[C@@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL3361436 |
OBDepict
O
NH
HN
NH
H
2
N
N
|
Ki |
= |
296.0 |
nM |
469.63 |
N=C(N)NCC(=O)NCC1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL3361435 |
OBDepict
O
N
H
N
H
HN
NH
2
N
|
Ki |
= |
316.0 |
nM |
443.6 |
N=C(N)NCC(=O)NCC1(Cc2ccc3ccccc3c2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL3361416 |
OBDepict
H
2
N
N
H
HN
NH
O
NH
N
|
Ki |
= |
319.0 |
nM |
394.52 |
N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL3361432 |
OBDepict
CH
3
O
O
N
N
H
N
H
O
N
H
NH
NH
2
|
Ki |
= |
340.0 |
nM |
452.56 |
COC(=O)c1ccc(CN2CCC(CNC(=O)CNC(=N)N)(Nc3ccccc3)CC2)cc1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL2208296 |
OBDepict
H
2
N
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
N
H
|
Ki |
= |
378.0 |
nM |
463.54 |
N=C(N)NCCC[C@H](NC(=O)c1ccc2cc[nH]c2c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215251 |
cell-based format |
CHEMBL3361423 |
OBDepict
H
2
N
N
H
HN
NH
O
N
|
Ki |
= |
417.0 |
nM |
393.54 |
N=C(N)NCC(=O)NCC1(Cc2ccccc2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL3361434 |
OBDepict
H
2
N
NH
HN
NH
O
N
Cl
Cl
|
Ki |
= |
432.0 |
nM |
462.43 |
N=C(N)NCC(=O)NCC1(Cc2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL3361410 |
OBDepict
NH
2
N
H
NH
N
H
O
NH
N
|
Ki |
= |
441.0 |
nM |
408.55 |
N=C(N)NCCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL3360834 |
OBDepict
NH
2
NH
HN
NH
2
H
NH
O
NH
N
|
Ki |
= |
479.0 |
nM |
501.68 |
N=C(N)NCCC[C@H](N)C(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc3ccccc3c2)CC1 |
Homo sapiens |
CHEMBL3387184 |
cell-based format |
CHEMBL3360832 |
OBDepict
NH
2
NH
HN
NH
2
H
NH
O
NH
N
|
Ki |
= |
487.0 |
nM |
451.62 |
N=C(N)NCCC[C@H](N)C(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387184 |
cell-based format |
CHEMBL3361422 |
OBDepict
O
HN
N
H
HN
NH
2
N
|
Ki |
= |
511.0 |
nM |
379.51 |
N=C(N)NCC(=O)NCC1(c2ccccc2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL3361429 |
OBDepict
H
2
N
HN
NH
N
H
O
HN
N
|
Ki |
= |
538.0 |
nM |
444.58 |
N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2cccc3ccccc23)CC1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |
CHEMBL4780551 |
OBDepict
CH
3
O
N
H
H
N
H
O
O
Cl
+
N
O
_
O
|
Ki |
= |
610.0 |
nM |
524.02 |
COc1ccc(CN[C@H]2C[C@@H](C(=O)OCCc3ccc([N+](=O)[O-])cc3)N(Cc3ccccc3Cl)C2)cc1 |
Homo sapiens |
CHEMBL4772283 |
cell membrane format |
CHEMBL4800557 |
OBDepict
H
3
C
O
O
H
N
H
N
H
Cl
O
CH
3
|
Ki |
= |
890.0 |
nM |
445.0 |
CCCCCOC(=O)[C@@H]1C[C@H](NCc2ccc(OC)cc2)CN1Cc1ccccc1Cl |
Homo sapiens |
CHEMBL4772283 |
cell membrane format |
CHEMBL3361417 |
OBDepict
NH
2
NH
HN
N
H
O
NH
N
|
Ki |
= |
904.0 |
nM |
408.55 |
N=C(N)NCC(=O)NCC1(NCc2ccccc2)CCCN(Cc2ccccc2)C1 |
Homo sapiens |
CHEMBL3387185 |
cell-based format |