molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL1450103 |
|
Ki |
= |
0.7 |
nM |
485.54 |
COC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCc1c(-c2ccccc2)[nH]c2c(F)cc(F)cc12 |
Homo sapiens |
CHEMBL4369234 |
cell-based format |
CHEMBL4451852 |
OBDepict
H
2
N
N
H
H
N
H
O
S
O
O
CH
3
H
O
H
2
N
|
Ki |
= |
1.2 |
nM |
468.58 |
Cc1ccc(S(=O)(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc12 |
Homo sapiens |
CHEMBL4369232 |
cell-based format |
CHEMBL473160 |
OBDepict
OH
O
F
F
F
NH
2
N
H
O
O
O
H
3
C
N
H
N
H
H
O
|
IC50 |
= |
2.4 |
nM |
590.6 |
COC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F |
Homo sapiens |
CHEMBL1009181 |
cell-based format |
CHEMBL227212 |
OBDepict
NH
2
N
H
N
H
O
O
N
H
N
H
H
O
|
IC50 |
= |
3.3 |
nM |
551.69 |
NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O |
Homo sapiens |
CHEMBL888502 |
single protein format |
CHEMBL3421842 |
OBDepict
O
N
H
H
H
H
H
3
C
H
3
C
N
CH
3
NH
|
Ki |
= |
3.7 |
nM |
309.41 |
Cc1cc2ccccc2c(C(C)(C)NC(=O)[C@@H]2[C@H]3CNC[C@H]32)n1 |
Homo sapiens |
CHEMBL3424506 |
cell-based format |
CHEMBL1450103 |
OBDepict
H
3
C
O
O
N
H
H
O
N
H
2
N
NH
2
N
H
F
F
|
IC50 |
= |
4.2 |
nM |
485.54 |
COC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCc1c(-c2ccccc2)[nH]c2c(F)cc(F)cc12 |
Homo sapiens |
CHEMBL807045 |
single protein format |
CHEMBL3421843 |
OBDepict
O
N
H
H
H
H
CH
3
CH
3
N
N
H
3
C
HN
|
Ki |
= |
4.5 |
nM |
298.39 |
Cn1nc(C(C)(C)NC(=O)[C@@H]2[C@H]3CNC[C@H]32)c2ccccc21 |
Homo sapiens |
CHEMBL3424506 |
cell-based format |
CHEMBL103769 |
OBDepict
S
N
H
N
H
N
N
N
N
H
Br
Cl
Cl
|
Ki |
= |
6.0 |
nM |
556.36 |
S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL501699 |
OBDepict
OH
O
F
F
F
NH
2
N
H
NH
O
O
N
H
NH
H
O
H
3
C
|
IC50 |
= |
7.0 |
nM |
589.61 |
CC(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)NCc2ccccc2)C1=O.O=C(O)C(F)(F)F |
Homo sapiens |
CHEMBL1009181 |
cell-based format |
CHEMBL344059 |
OBDepict
O
N
H
HN
N
N
N
N
H
Br
Cl
Cl
|
Ki |
= |
14.0 |
nM |
526.27 |
O=C(NCCCc1c[nH]cn1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL142986 |
OBDepict
S
HN
HN
N
N
N
N
H
Br
|
Ki |
= |
16.0 |
nM |
537.53 |
S=C(NCCCc1c[nH]cn1)NCCCN(Cc1cccc2ccccc12)c1ccc(Br)cn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL4462793 |
OBDepict
H
N
N
N
N
N
N
Cl
H
Cl
|
Ki |
= |
19.0 |
nM |
479.42 |
Clc1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1Cl |
Homo sapiens |
CHEMBL4369220 |
cell-based format |
CHEMBL1591268 |
OBDepict
Br
N
N
N
CH
3
Cl
N
H
S
N
N
H
|
Ki |
= |
19.0 |
nM |
535.94 |
CN(CCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1)C(=S)NCCCc1cnc[nH]1 |
Homo sapiens |
CHEMBL3222547 |
single protein format |
CHEMBL1355048 |
OBDepict
Br
N
N
NH
Cl
N
S
H
3
C
N
N
H
|
Ki |
= |
26.0 |
nM |
535.94 |
CN(CCCc1cnc[nH]1)C(=S)NCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1 |
Homo sapiens |
CHEMBL3222547 |
single protein format |
CHEMBL93351 |
OBDepict
H
2
N
N
O
N
O
H
S
N
H
|
IC50 |
= |
41.0 |
nM |
554.76 |
NCCCC1CCCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)SCCN(Cc3cccc4ccccc34)C(=O)C12 |
Homo sapiens |
CHEMBL801249 |
single protein format |
CHEMBL3421844 |
OBDepict
H
N
H
O
H
H
N
H
CH
3
H
3
C
N
O
F
|
Ki |
= |
46.2 |
nM |
303.34 |
CC(C)(NC(=O)[C@@H]1[C@H]2CNC[C@H]21)c1noc2c(F)cccc12 |
Homo sapiens |
CHEMBL3424506 |
cell-based format |
CHEMBL143100 |
OBDepict
Br
N
N
N
H
S
N
CH
3
N
N
H
|
Ki |
= |
50.0 |
nM |
489.49 |
C/S(=N/CCCc1c[nH]cn1)NCCCN(Cc1ccc(Br)cc1)c1ccccn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL433872 |
OBDepict
S
NH
N
H
N
N
N
H
N
Br
Cl
Cl
|
Ki |
= |
53.0 |
nM |
570.39 |
S=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCCc1c[nH]cn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL140151 |
OBDepict
S
N
H
HN
N
N
N
N
H
Br
Cl
Cl
|
Ki |
= |
70.0 |
nM |
542.33 |
S=C(NCCCc1c[nH]cn1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL3421845 |
OBDepict
O
N
H
H
H
H
H
3
C
H
3
C
N
CH
3
N
NH
|
Ki |
= |
70.3 |
nM |
310.4 |
Cc1nc(C(C)(C)NC(=O)[C@@H]2[C@H]3CNC[C@H]32)c2ccccc2n1 |
Homo sapiens |
CHEMBL3424506 |
cell-based format |
CHEMBL363092 |
OBDepict
H
2
N
N
S
N
N
N
N
H
F
|
Ki |
= |
74.0 |
nM |
460.58 |
NCCCCn1c(SCCc2c[nH]c3cc(F)ccc23)nnc1-c1ccc2ccccc2n1 |
Homo sapiens |
CHEMBL830346 |
single protein format |
CHEMBL388069 |
OBDepict
H
2
N
N
O
N
H
N
H
H
O
|
IC50 |
= |
75.0 |
nM |
418.54 |
NCCCCCN1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O |
Homo sapiens |
CHEMBL888502 |
single protein format |
CHEMBL147499 |
OBDepict
NH
2
N
H
H
O
O
O
CH
3
CH
3
H
3
C
N
H
CH
3
H
O
N
N
H
|
Ki |
= |
83.0 |
nM |
589.78 |
C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(CCCc2ccccc2)C1=O |
Homo sapiens |
CHEMBL807054 |
single protein format |
CHEMBL143409 |
OBDepict
S
N
H
N
H
N
N
N
H
N
Br
Cl
Cl
|
Ki |
= |
96.0 |
nM |
556.36 |
S=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCc1c[nH]cn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL422475 |
OBDepict
S
NH
NH
HN
N
N
N
Br
|
Ki |
= |
113.0 |
nM |
513.51 |
S=C(NCCCNc1ccccn1)NCCCN(Cc1ccc(Br)cc1)c1ccccn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL359453 |
OBDepict
S
N
H
N
H
N
N
N
N
H
Br
|
Ki |
= |
118.0 |
nM |
487.47 |
S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Br)cc1)c1ccccn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL227211 |
OBDepict
NH
2
N
O
N
H
HN
H
O
|
IC50 |
= |
129.0 |
nM |
508.67 |
NCCCCCN1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O |
Homo sapiens |
CHEMBL888502 |
single protein format |
CHEMBL185861 |
OBDepict
NH
2
N
S
N
N
N
N
H
Cl
|
Ki |
= |
130.0 |
nM |
477.04 |
NCCCCn1c(SCCc2c[nH]c3c(Cl)cccc23)nnc1-c1ccc2ccccc2n1 |
Homo sapiens |
CHEMBL830346 |
single protein format |
CHEMBL359215 |
OBDepict
S
N
H
HN
N
N
N
H
N
Br
Cl
Cl
|
Ki |
= |
132.0 |
nM |
584.41 |
S=C(NCCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCCc1c[nH]cn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL187768 |
OBDepict
NH
2
N
S
N
N
N
N
H
CH
3
|
Ki |
= |
140.0 |
nM |
456.62 |
Cc1cccc2c(CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12 |
Homo sapiens |
CHEMBL830346 |
single protein format |
CHEMBL1591395 |
OBDepict
S
N
H
N
H
N
N
N
H
Br
Cl
|
Ki |
= |
160.0 |
nM |
520.93 |
S=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cc1 |
Homo sapiens |
CHEMBL3222547 |
single protein format |
CHEMBL344404 |
OBDepict
H
N
N
N
H
N
SH
N
N
+
N
Cl
O
_
O
Cl
|
Ki |
= |
176.0 |
nM |
508.44 |
O=[N+]([O-])c1ccc(N(CC/N=C(S)NCCCc2c[nH]cn2)Cc2ccc(Cl)c(Cl)c2)nc1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL1254882 |
OBDepict
CH
3
S
H
O
H
N
H
H
H
O
O
H
OH
O
N
NH
2
H
2
N
|
IC50 |
= |
180.0 |
nM |
552.7 |
CS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN=C(N)N |
Homo sapiens |
CHEMBL1252086 |
cell-based format |
CHEMBL143245 |
OBDepict
S
NH
NH
HN
N
N
N
Br
Cl
Cl
|
Ki |
= |
185.0 |
nM |
582.4 |
S=C(NCCCNc1ccccn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL2204935 |
OBDepict
F
N
N
H
H
N
H
N
N
N
H
O
N
N
CH
3
H
3
C
|
IC50 |
= |
384.0 |
nM |
494.53 |
Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1 |
Homo sapiens |
CHEMBL2208679 |
cell-based format |
CHEMBL142402 |
OBDepict
Br
N
N
N
H
Cl
N
S
Cl
N
N
H
|
Ki |
= |
413.0 |
nM |
568.37 |
S=C(NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)N1CCC(c2c[nH]cn2)CC1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL1254967 |
OBDepict
H
2
N
NH
O
H
H
S
O
H
O
H
3
C
H
OH
H
O
Cl
|
IC50 |
= |
430.0 |
nM |
545.1 |
CS[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN |
Homo sapiens |
CHEMBL1252086 |
cell-based format |
CHEMBL1255049 |
OBDepict
NH
2
HN
O
H
H
S
O
H
O
CH
3
H
OH
H
O
|
IC50 |
= |
440.0 |
nM |
560.72 |
CS[C@@H]1O[C@H](COCc2ccc3ccccc3c2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN |
Homo sapiens |
CHEMBL1252086 |
cell-based format |
CHEMBL142422 |
OBDepict
S
N
H
NH
N
N
N
N
H
Br
Cl
Cl
|
Ki |
= |
476.0 |
nM |
528.31 |
S=C(NCCc1c[nH]cn1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL142613 |
OBDepict
S
N
H
HN
N
N
N
Br
Cl
Cl
|
Ki |
= |
477.0 |
nM |
545.38 |
S=C(NCCCN1CCCC1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL142283 |
OBDepict
S
N
H
N
H
N
N
N
Br
Cl
Cl
|
Ki |
= |
514.0 |
nM |
559.41 |
S=C(NCCCN1CCCC1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL1253788 |
OBDepict
H
2
N
N
H
O
H
H
S
O
H
O
H
3
C
H
OH
H
O
|
IC50 |
= |
660.0 |
nM |
510.66 |
CS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN |
Homo sapiens |
CHEMBL1252086 |
cell-based format |
CHEMBL1590268 |
OBDepict
S
N
H
N
H
N
H
N
N
N
H
Br
|
Ki |
= |
690.0 |
nM |
397.35 |
S=C(NCCCNc1ccc(Br)cn1)NCCCc1c[nH]cn1 |
Homo sapiens |
CHEMBL3222547 |
single protein format |
CHEMBL434159 |
OBDepict
H
2
N
N
S
N
N
N
O
N
H
H
3
C
|
Ki |
= |
800.0 |
nM |
484.63 |
Cc1cccc2c(C(=O)CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12 |
Homo sapiens |
CHEMBL830346 |
single protein format |
CHEMBL143164 |
OBDepict
CH
3
N
CH
3
N
HN
SH
N
N
Br
Cl
Cl
|
Ki |
= |
803.0 |
nM |
519.34 |
CN(C)CCC/N=C(S)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL344074 |
OBDepict
S
NH
NH
N
N
N
N
N
H
Br
Cl
Cl
|
Ki |
= |
1000.0 |
nM |
551.3 |
S=C(NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)Nc1ccc2[nH]nnc2c1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |
CHEMBL145472 |
OBDepict
H
2
N
N
NH
HS
N
N
Br
Cl
Cl
|
Ki |
= |
1000.0 |
nM |
519.34 |
NCCCC/N=C(S)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 |
Homo sapiens |
CHEMBL801021 |
cell-based format |