molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL198736 |
|
IC50 |
= |
28.3 |
nM |
563.62 |
CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL219384 |
OBDepict
OH
O
N
H
O
N
N
H
O
CH
3
H
3
C
CH
3
O
F
F
F
|
IC50 |
= |
38.0 |
nM |
557.57 |
CC(C)(C)c1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL386446 |
OBDepict
OH
O
N
H
O
N
N
H
O
Cl
Cl
|
IC50 |
= |
64.0 |
nM |
566.49 |
O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL447742 |
OBDepict
OH
O
HO
H
HN
O
N
NH
O
H
3
C
CH
3
H
3
C
|
IC50 |
= |
74.0 |
nM |
571.72 |
CC(C)(C)c1cccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL487668 |
OBDepict
H
HO
O
HO
NH
O
N
N
H
O
Cl
Cl
|
IC50 |
= |
93.0 |
nM |
584.5 |
O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL486651 |
OBDepict
CH
3
N
H
F
F
F
N
O
H
H
H
3
C
H
3
C
CH
3
NH
O
OH
H
O
HO
|
IC50 |
= |
98.0 |
nM |
577.64 |
Cc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)cc(C(F)(F)F)c1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL452311 |
OBDepict
OH
O
HO
H
N
H
O
N
N
H
O
Br
|
IC50 |
= |
216.0 |
nM |
594.51 |
O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(Br)c2)c2ccc(C3CCCCC3)cc2)cc1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL452067 |
OBDepict
CH
3
N
H
CH
3
N
O
H
H
H
3
C
H
3
C
CH
3
NH
O
HO
H
O
OH
|
IC50 |
= |
220.0 |
nM |
523.67 |
Cc1cc(C)cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)c1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL447684 |
OBDepict
F
HN
F
F
F
N
O
N
H
O
OH
H
O
OH
|
IC50 |
= |
277.0 |
nM |
599.58 |
O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL1933364 |
OBDepict
HO
O
N
H
O
N
H
N
N
F
F
F
F
F
F
|
Ki |
= |
300.0 |
nM |
528.45 |
O=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)cc1 |
Homo sapiens |
CHEMBL1937454 |
single protein format |
CHEMBL486650 |
OBDepict
OH
O
OH
N
H
O
N
N
H
O
H
3
C
CH
3
H
3
C
O
F
F
F
|
IC50 |
= |
315.0 |
nM |
573.57 |
CC(C)(C)c1ccc(N(Cc2ccc(C(=O)NCC(O)C(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL493020 |
OBDepict
OH
O
HN
O
S
N
O
F
F
F
Cl
|
IC50 |
= |
316.0 |
nM |
575.01 |
O=C(O)CCNC(=O)c1ccc(CC(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1 |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL487476 |
OBDepict
OH
O
OH
H
N
H
O
N
N
H
O
Cl
Cl
|
IC50 |
= |
359.0 |
nM |
582.48 |
O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL491920 |
OBDepict
OH
O
HN
O
S
N
Cl
F
F
F
|
IC50 |
= |
381.0 |
nM |
559.01 |
O=C(O)CCNC(=O)c1ccc(CC(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1 |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL521650 |
OBDepict
OH
O
HN
O
N
S
N
|
IC50 |
= |
389.0 |
nM |
537.69 |
O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3=CCCCC3)cc2)c2nc(-c3ccccc3)cs2)cc1 |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL520893 |
OBDepict
OH
O
HO
H
N
H
O
N
N
H
O
Cl
|
IC50 |
= |
406.0 |
nM |
548.04 |
O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL528775 |
OBDepict
CH
3
S
HN
N
O
N
H
O
OH
H
O
OH
|
IC50 |
= |
411.0 |
nM |
561.7 |
CSc1cccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL493019 |
OBDepict
OH
O
HN
O
S
N
Cl
O
F
F
F
|
IC50 |
= |
429.0 |
nM |
575.01 |
O=C(O)CCNC(=O)c1ccc(CC(c2ccc(Cl)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1 |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL519903 |
OBDepict
OH
O
OH
H
N
H
O
N
N
H
O
Cl
Cl
|
IC50 |
= |
445.0 |
nM |
582.48 |
O=C(NC[C@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL492605 |
OBDepict
OH
O
HN
O
N
S
N
F
F
F
|
IC50 |
= |
510.0 |
nM |
565.62 |
O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1 |
Homo sapiens |
CHEMBL995931 |
cell-based format |
CHEMBL448561 |
OBDepict
OH
O
N
H
O
N
S
N
Cl
|
IC50 |
= |
555.0 |
nM |
580.11 |
O=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(Cl)cc3)cs2)cc1 |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL451288 |
OBDepict
OH
O
HN
O
N
S
N
F
F
F
|
IC50 |
= |
564.0 |
nM |
579.64 |
O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1 |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL523847 |
OBDepict
OH
O
NH
O
N
S
N
CH
3
H
3
C
CH
3
F
F
F
|
IC50 |
= |
633.0 |
nM |
581.66 |
Cc1cc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)ccc1C(C)C |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL491352 |
OBDepict
HO
O
NH
O
N
S
N
Cl
Cl
|
IC50 |
= |
638.0 |
nM |
566.51 |
O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL471580 |
OBDepict
OH
O
HN
O
N
S
N
Cl
F
F
F
|
IC50 |
= |
649.0 |
nM |
560.0 |
O=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1 |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL486634 |
OBDepict
OH
O
OH
N
H
O
N
N
H
O
Cl
Cl
|
IC50 |
= |
701.0 |
nM |
582.48 |
O=C(NCC(O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1 |
Homo sapiens |
CHEMBL977342 |
cell-based format |
CHEMBL450411 |
OBDepict
OH
O
HN
O
N
S
N
CH
3
CH
3
H
3
C
|
IC50 |
= |
721.0 |
nM |
593.79 |
CC(C)(C)c1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4=CCCCC4)cc3)n2)cc1 |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL493233 |
OBDepict
OH
O
HN
O
N
S
N
CH
3
CH
3
H
3
C
CH
3
CH
3
CH
3
|
IC50 |
= |
729.0 |
nM |
569.77 |
CC(C)(C)c1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C(C)(C)C)cc3)n2)cc1 |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL492813 |
OBDepict
OH
O
NH
O
N
S
N
Cl
Cl
|
IC50 |
= |
830.0 |
nM |
580.54 |
O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCCC3)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL519776 |
OBDepict
OH
O
HN
O
N
S
N
Cl
O
F
F
F
|
IC50 |
= |
869.0 |
nM |
576.0 |
O=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1 |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL1933365 |
OBDepict
HO
O
N
H
O
N
H
N
N
F
F
F
|
Ki |
= |
927.0 |
nM |
500.52 |
O=C(O)CCNC(=O)c1ccc(C(Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)C2CCCC2)cc1 |
Homo sapiens |
CHEMBL1937454 |
single protein format |
CHEMBL1933360 |
OBDepict
CH
3
O
N
N
NH
O
O
HO
F
F
F
|
Ki |
= |
939.0 |
nM |
475.47 |
CCCC(Oc1cnn(-c2ccc(C(F)(F)F)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 |
Homo sapiens |
CHEMBL1937454 |
single protein format |
CHEMBL446821 |
OBDepict
OH
O
NH
O
N
S
N
O
F
F
F
|
IC50 |
= |
950.0 |
nM |
581.62 |
O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1 |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL470729 |
OBDepict
OH
O
NH
O
N
S
N
F
F
F
Cl
|
IC50 |
= |
990.0 |
nM |
560.0 |
O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C(F)(F)F)cc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1 |
Homo sapiens |
CHEMBL973452 |
cell-based format |
CHEMBL499372 |
OBDepict
O
N
H
N
N
N
H
N
N
H
N
N
H
3
C
H
H
3
C
CH
3
H
3
C
O
|
IC50 |
= |
1000.0 |
nM |
592.75 |
Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OCc3ccccc3)ccc21 |
Homo sapiens |
CHEMBL945218 |
single protein format |