molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4779743 |
|
Ki |
= |
1.42 |
nM |
520.62 |
COc1cc2c(c(OC)c1OC)-c1c(cc(C)c(C)c1OC)[C@@H](C(=O)Oc1ccccc1)[C@@](C)(O)[C@@H](C)C2 |
Homo sapiens |
CHEMBL4772279 |
cell-based format |
CHEMBL4800299 |
OBDepict
CH
3
O
O
H
CH
3
O
O
O
H
3
C
HO
O
H
CH
3
CH
3
CH
3
|
Ki |
= |
2.17 |
nM |
518.61 |
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)CC3)[C@@H](C(=O)Oc1ccccc1)[C@@](C)(O)[C@@H](C)C2 |
Homo sapiens |
CHEMBL4772279 |
cell-based format |
CHEMBL2208338 |
OBDepict
NH
2
NH
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
4.0 |
nM |
500.6 |
N=C(N)NCCC[C@@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215248 |
cell-based format |
CHEMBL2208319 |
OBDepict
NH
2
NH
HN
NH
H
N
H
O
O
H
O
NH
2
|
Ki |
= |
4.0 |
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 |
CHEMBL2215248 |
cell-based format |
CHEMBL262202 |
OBDepict
CH
3
S
N
H
H
N
H
O
O
H
H
2
N
H
N
H
O
H
N
O
NH
2
H
2
N
NH
2
|
Ki |
= |
6.6 |
nM |
598.77 |
CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL4772223 |
cell-based format |
CHEMBL2208322 |
OBDepict
NH
2
HN
NH
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
9.0 |
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 |
CHEMBL2215248 |
cell-based format |
CHEMBL2208340 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
22.0 |
nM |
424.51 |
N=C(N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215248 |
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 |
= |
25.0 |
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 |
CHEMBL4772216 |
cell-based format |
CHEMBL3361433 |
OBDepict
H
2
N
HN
NH
N
H
O
N
|
Ki |
= |
30.0 |
nM |
443.6 |
N=C(N)NCC(=O)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387186 |
cell-based format |
CHEMBL4793841 |
OBDepict
NH
2
N
H
N
Cl
Cl
|
Ki |
= |
37.0 |
nM |
242.11 |
NC1=NC=C(c2ccc(Cl)c(Cl)c2)CN1 |
Homo sapiens |
CHEMBL4772289 |
cell membrane format |
CHEMBL1672380 |
OBDepict
NH
2
N
H
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
43.0 |
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 |
CHEMBL2215248 |
cell-based format |
CHEMBL2208312 |
OBDepict
NH
2
HN
NH
N
H
H
N
H
O
O
H
N
O
H
2
N
|
Ki |
= |
47.0 |
nM |
475.55 |
N=C(N)NCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215248 |
cell-based format |
CHEMBL3360829 |
OBDepict
CH
3
N
H
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
75.0 |
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 |
CHEMBL3387181 |
cell-based format |
CHEMBL3361434 |
OBDepict
H
2
N
NH
HN
NH
O
N
Cl
Cl
|
Ki |
= |
82.0 |
nM |
462.43 |
N=C(N)NCC(=O)NCC1(Cc2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387186 |
cell-based format |
CHEMBL3361423 |
OBDepict
H
2
N
N
H
HN
NH
O
N
|
Ki |
= |
84.0 |
nM |
393.54 |
N=C(N)NCC(=O)NCC1(Cc2ccccc2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387186 |
cell-based format |
CHEMBL332347 |
OBDepict
O
N
H
N
H
H
O
N
H
2
N
NH
2
HO
|
Ki |
= |
84.0 |
nM |
473.58 |
NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |
Homo sapiens |
CHEMBL3750358 |
cell-based format |
CHEMBL4777535 |
OBDepict
NH
2
N
H
NH
N
CH
3
|
Ki |
= |
91.0 |
nM |
200.25 |
Cc1cc(NC(=N)N)nc2ccccc12 |
Homo sapiens |
CHEMBL4772261 |
single protein format |
CHEMBL2208339 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
92.0 |
nM |
424.51 |
N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215248 |
cell-based format |
CHEMBL2208325 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
94.0 |
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 |
CHEMBL2215248 |
cell-based format |
CHEMBL2208303 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
117.0 |
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 |
CHEMBL2215248 |
cell-based format |
CHEMBL4799458 |
OBDepict
NH
2
N
H
NH
N
CH
3
Cl
|
Ki |
= |
123.0 |
nM |
234.69 |
Cc1cc(NC(=N)N)nc2ccc(Cl)cc12 |
Homo sapiens |
CHEMBL4772261 |
single protein format |
CHEMBL3361429 |
OBDepict
H
2
N
HN
NH
N
H
O
HN
N
|
Ki |
= |
129.0 |
nM |
444.58 |
N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2cccc3ccccc23)CC1 |
Homo sapiens |
CHEMBL3387186 |
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 |
= |
136.0 |
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 |
CHEMBL2215248 |
cell-based format |
CHEMBL2208294 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
141.0 |
nM |
474.57 |
N=C(N)NCCC[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215248 |
cell-based format |
CHEMBL2208305 |
OBDepict
NH
2
N
H
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
142.0 |
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 |
CHEMBL2215248 |
cell-based format |
CHEMBL2208320 |
OBDepict
NH
2
NH
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
155.0 |
nM |
500.6 |
N=C(N)NCCC[C@@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215248 |
cell-based format |
CHEMBL3361435 |
OBDepict
O
N
H
N
H
HN
NH
2
N
|
Ki |
= |
205.0 |
nM |
443.6 |
N=C(N)NCC(=O)NCC1(Cc2ccc3ccccc3c2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387186 |
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 |
= |
206.0 |
nM |
454.53 |
COc1cccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1 |
Homo sapiens |
CHEMBL2215248 |
cell-based format |
CHEMBL2208307 |
OBDepict
NH
2
N
H
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
208.0 |
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 |
CHEMBL2215248 |
cell-based format |
CHEMBL2208299 |
OBDepict
NH
2
NH
HN
NH
H
N
H
O
O
H
O
NH
2
|
Ki |
= |
227.0 |
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 |
CHEMBL2215248 |
cell-based format |
CHEMBL3361427 |
OBDepict
O
N
H
N
H
NH
NH
2
HN
N
|
Ki |
= |
298.0 |
nM |
400.57 |
N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(CC2CCCCC2)CC1 |
Homo sapiens |
CHEMBL3387186 |
cell-based format |
CHEMBL3360834 |
OBDepict
NH
2
NH
HN
NH
2
H
NH
O
NH
N
|
Ki |
= |
304.0 |
nM |
501.68 |
N=C(N)NCCC[C@H](N)C(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc3ccccc3c2)CC1 |
Homo sapiens |
CHEMBL3388431 |
cell-based format |
CHEMBL3361418 |
OBDepict
H
2
N
HN
NH
N
H
O
HN
N
|
Ki |
= |
309.0 |
nM |
444.58 |
N=C(N)NCC(=O)NCC1(Nc2cccc3ccccc23)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387186 |
cell-based format |
CHEMBL3361428 |
OBDepict
NH
2
NH
HN
N
H
O
NH
N
|
Ki |
= |
330.0 |
nM |
408.55 |
N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387186 |
cell-based format |
CHEMBL3361416 |
OBDepict
H
2
N
N
H
HN
NH
O
NH
N
|
Ki |
= |
405.0 |
nM |
394.52 |
N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387186 |
cell-based format |
CHEMBL3361421 |
OBDepict
H
2
N
NH
HN
NH
O
NH
N
Cl
Cl
|
Ki |
= |
409.0 |
nM |
463.41 |
N=C(N)NCC(=O)NCC1(Nc2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387186 |
cell-based format |
CHEMBL2208326 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
417.0 |
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 |
CHEMBL2215248 |
cell-based format |
CHEMBL2208306 |
OBDepict
NH
2
N
H
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
424.0 |
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 |
CHEMBL2215248 |
cell-based format |
CHEMBL2208316 |
OBDepict
H
2
N
N
H
HN
N
H
H
N
H
O
O
H
O
NH
2
|
Ki |
= |
425.0 |
nM |
438.53 |
N=C(N)NCCC[C@@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215248 |
cell-based format |
CHEMBL3361431 |
OBDepict
H
2
N
NH
HN
NH
O
NH
N
Br
|
Ki |
= |
454.0 |
nM |
473.42 |
N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc(Br)cc2)CC1 |
Homo sapiens |
CHEMBL3387186 |
cell-based format |
CHEMBL2440929 |
OBDepict
H
2
N
HN
NH
NH
H
N
H
O
O
OH
|
Ki |
= |
461.0 |
nM |
473.58 |
N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |
Homo sapiens |
CHEMBL4772233 |
cell-based format |
CHEMBL3361424 |
OBDepict
NH
2
NH
HN
N
H
O
N
|
Ki |
= |
465.0 |
nM |
407.56 |
N=C(N)NCC(=O)NCC1(CCc2ccccc2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387186 |
cell-based format |
CHEMBL3361430 |
OBDepict
O
NH
HN
NH
NH
H
2
N
N
|
Ki |
= |
504.0 |
nM |
444.58 |
N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc3ccccc3c2)CC1 |
Homo sapiens |
CHEMBL3387186 |
cell-based format |
CHEMBL4778746 |
OBDepict
O
HN
H
N
H
O
N
|
Ki |
= |
560.0 |
nM |
483.66 |
O=C(N[C@@H](CCCN1CCCCC1)C(=O)NCCc1ccccc1)c1ccccc1-c1ccccc1 |
Homo sapiens |
CHEMBL4772282 |
cell membrane format |
CHEMBL2208337 |
OBDepict
NH
2
NH
HN
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
590.0 |
nM |
500.6 |
N=C(N)NCCC[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL2215248 |
cell-based format |
CHEMBL2208323 |
OBDepict
NH
2
HN
NH
HN
H
N
H
O
O
H
O
H
2
N
|
Ki |
= |
672.0 |
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 |
CHEMBL2215248 |
cell-based format |
CHEMBL3361420 |
OBDepict
CH
3
O
N
H
HN
N
O
NH
HN
H
2
N
|
Ki |
= |
884.0 |
nM |
424.55 |
COc1cccc(NC2(CNC(=O)CNC(=N)N)CCN(Cc3ccccc3)CC2)c1 |
Homo sapiens |
CHEMBL3387186 |
cell-based format |
CHEMBL3361436 |
OBDepict
O
NH
HN
NH
H
2
N
N
|
Ki |
= |
910.0 |
nM |
469.63 |
N=C(N)NCC(=O)NCC1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL3387186 |
cell-based format |
CHEMBL3361419 |
OBDepict
H
3
C
O
N
H
O
CH
3
NH
N
O
HN
NH
NH
2
|
Ki |
= |
987.0 |
nM |
454.58 |
COc1cc(NC2(CNC(=O)CNC(=N)N)CCN(Cc3ccccc3)CC2)cc(OC)c1 |
Homo sapiens |
CHEMBL3387186 |
cell-based format |