molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL457515 |
|
Ki |
= |
22.0 |
nM |
451.53 |
CCc1ccc(Cn2c(=O)nc(NCCNC(=N)N)n(Cc3ccc(OC)cc3)c2=O)cc1 |
Homo sapiens |
CHEMBL997766 |
cell-based format |
CHEMBL3956849 |
OBDepict
H
3
C
O
Cl
N
S
O
O
H
3
C
N
CH
3
N
CH
3
|
IC50 |
= |
50.0 |
nM |
411.96 |
COc1cc(Cl)ccc1CC1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3893095 |
OBDepict
H
3
C
O
N
Cl
S
O
O
H
3
C
N
CH
3
N
CH
3
|
IC50 |
= |
60.0 |
nM |
411.96 |
COC(c1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3947348 |
OBDepict
H
3
C
O
Cl
N
S
O
O
H
3
C
N
CH
3
N
H
|
IC50 |
= |
70.0 |
nM |
397.93 |
COc1cc(Cl)ccc1CC1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3986275 |
OBDepict
H
3
C
O
N
Cl
S
O
O
H
3
C
N
CH
3
N
H
|
IC50 |
= |
80.0 |
nM |
397.93 |
COC(c1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3898520 |
OBDepict
CH
3
O
Cl
F
N
S
O
O
H
3
C
N
CH
3
N
CH
3
|
IC50 |
= |
140.0 |
nM |
429.95 |
COc1cc(Cl)ccc1CC1(F)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3958623 |
OBDepict
CH
3
O
Cl
F
N
S
O
O
H
3
C
N
CH
3
N
H
|
IC50 |
= |
170.0 |
nM |
415.92 |
COc1cc(Cl)ccc1CC1(F)CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3897887 |
OBDepict
H
3
C
O
O
Cl
N
S
O
O
H
3
C
N
CH
3
N
CH
3
|
IC50 |
= |
170.0 |
nM |
413.93 |
COc1cc(Cl)ccc1OC1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3972544 |
OBDepict
H
3
C
O
O
Cl
N
S
O
O
H
3
C
N
CH
3
N
H
|
IC50 |
= |
200.0 |
nM |
399.9 |
COc1cc(Cl)ccc1OC1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3954927 |
OBDepict
CH
3
O
Cl
HO
N
S
O
O
H
3
C
N
CH
3
N
CH
3
|
IC50 |
= |
200.0 |
nM |
427.95 |
COc1cc(Cl)ccc1CC1(O)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3910847 |
OBDepict
Cl
O
F
F
F
N
S
O
O
CH
3
N
H
3
C
N
H
|
IC50 |
= |
210.0 |
nM |
437.87 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C(F)(F)F)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3984251 |
OBDepict
Cl
O
F
F
F
N
S
O
O
CH
3
N
H
3
C
N
H
3
C
|
IC50 |
= |
210.0 |
nM |
451.9 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C(F)(F)F)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3975166 |
OBDepict
H
3
C
N
N
H
3
C
CH
3
S
N
O
O
O
|
IC50 |
= |
220.0 |
nM |
399.52 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc3ccccc3c2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3976696 |
OBDepict
N
O
Cl
N
S
O
O
CH
3
N
CH
3
N
H
|
IC50 |
= |
240.0 |
nM |
394.88 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C#N)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3952785 |
OBDepict
N
O
Cl
N
S
O
O
CH
3
N
CH
3
N
H
3
C
|
IC50 |
= |
310.0 |
nM |
408.91 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C#N)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3972452 |
OBDepict
H
3
C
N
N
S
CH
3
N
O
O
O
Cl
Cl
CH
3
|
IC50 |
= |
320.0 |
nM |
446.4 |
CCc1nn(C)c(CC)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2Cl)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3949632 |
OBDepict
Cl
F
F
N
S
O
O
CH
3
N
H
3
C
N
H
|
IC50 |
= |
340.0 |
nM |
417.91 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(c2ccc(Cl)cc2)C(F)F)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3889563 |
OBDepict
CH
3
O
Cl
HO
N
S
O
O
H
3
C
N
CH
3
N
H
|
IC50 |
= |
410.0 |
nM |
413.93 |
COc1cc(Cl)ccc1CC1(O)CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3982097 |
OBDepict
Cl
F
N
S
O
O
CH
3
N
H
3
C
N
H
|
IC50 |
= |
410.0 |
nM |
385.89 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(F)c2ccc(Cl)cc2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3973527 |
OBDepict
F
Cl
N
S
O
O
CH
3
N
CH
3
N
H
3
C
|
IC50 |
= |
440.0 |
nM |
399.92 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)c(F)c2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3944037 |
OBDepict
H
N
N
H
3
C
CH
3
S
N
O
O
O
|
IC50 |
= |
440.0 |
nM |
385.49 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccc3ccccc3c2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL514895 |
OBDepict
NH
2
NH
N
N
O
N
O
O
CH
3
CH
3
|
Ki |
= |
440.0 |
nM |
409.49 |
CCc1ccc(Cn2c(=O)nc(NCCN)n(Cc3ccc(OC)cc3)c2=O)cc1 |
Homo sapiens |
CHEMBL997766 |
cell-based format |
CHEMBL3937917 |
OBDepict
Cl
H
3
C
N
S
O
O
CH
3
N
H
3
C
N
H
|
IC50 |
= |
470.0 |
nM |
381.93 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(C)c2ccc(Cl)cc2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3919321 |
OBDepict
Br
F
O
N
S
O
O
CH
3
N
CH
3
N
H
3
C
|
IC50 |
= |
470.0 |
nM |
446.34 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Br)cc2F)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3907450 |
OBDepict
Cl
F
O
N
S
O
O
CH
3
N
CH
3
N
H
3
C
|
IC50 |
= |
510.0 |
nM |
401.89 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2F)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3924982 |
OBDepict
Cl
N
S
O
O
CH
3
N
CH
3
N
H
3
C
|
IC50 |
= |
520.0 |
nM |
381.93 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)cc2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3895489 |
OBDepict
Cl
N
S
O
O
CH
3
N
CH
3
N
H
|
IC50 |
= |
520.0 |
nM |
367.9 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)cc2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3973065 |
OBDepict
Cl
O
N
S
O
O
CH
3
N
CH
3
N
H
3
C
|
IC50 |
= |
530.0 |
nM |
383.9 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3903989 |
OBDepict
N
N
Cl
S
O
O
CH
3
N
H
3
C
N
H
|
IC50 |
= |
610.0 |
nM |
392.91 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(C#N)c2ccc(Cl)cc2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3973051 |
OBDepict
H
3
C
O
O
N
S
O
O
CH
3
N
CH
3
N
H
3
C
Br
|
IC50 |
= |
640.0 |
nM |
498.44 |
CCOC(=O)C1(Cc2ccc(Br)cc2)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3951596 |
OBDepict
Cl
F
F
N
S
O
O
CH
3
N
H
3
C
N
H
3
C
|
IC50 |
= |
670.0 |
nM |
417.91 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(F)(Cc2ccc(Cl)cc2F)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3934571 |
OBDepict
H
3
C
O
O
N
S
O
O
CH
3
N
CH
3
N
H
Br
|
IC50 |
= |
680.0 |
nM |
484.42 |
CCOC(=O)C1(Cc2ccc(Br)cc2)CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3913003 |
OBDepict
Cl
HO
N
S
O
O
CH
3
N
H
3
C
N
H
3
C
|
IC50 |
= |
710.0 |
nM |
397.93 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3906648 |
OBDepict
H
3
C
O
N
Cl
S
O
O
H
3
C
N
CH
3
N
H
|
IC50 |
= |
720.0 |
nM |
411.95 |
CCOC(c1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3905662 |
OBDepict
H
3
C
O
N
O
Cl
N
S
O
O
H
3
C
N
CH
3
N
CH
3
|
IC50 |
= |
720.0 |
nM |
414.92 |
COc1cc(Cl)cnc1OC1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3979518 |
OBDepict
Cl
F
N
S
O
O
CH
3
N
CH
3
N
H
3
C
|
IC50 |
= |
730.0 |
nM |
399.92 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)cc2F)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3924529 |
OBDepict
F
Cl
N
S
O
O
CH
3
N
CH
3
N
H
|
IC50 |
= |
780.0 |
nM |
385.89 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)c(F)c2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3946318 |
OBDepict
Cl
Cl
O
N
S
O
O
CH
3
N
CH
3
N
H
3
C
|
IC50 |
= |
790.0 |
nM |
418.35 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2Cl)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3891242 |
OBDepict
Cl
F
F
N
S
O
O
CH
3
N
H
3
C
N
H
|
IC50 |
= |
810.0 |
nM |
403.88 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(F)(Cc2ccc(Cl)cc2F)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3955678 |
OBDepict
H
3
C
O
N
S
O
O
H
3
C
N
CH
3
N
CH
3
|
IC50 |
= |
820.0 |
nM |
363.48 |
Cc1ccc(OC2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3912835 |
OBDepict
H
3
C
O
N
S
O
O
H
3
C
N
Cl
N
CH
3
|
IC50 |
= |
860.0 |
nM |
383.9 |
Cc1ccc(OC2CCN(S(=O)(=O)c3c(C)nn(C)c3Cl)CC2)cc1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3943549 |
OBDepict
N
N
S
O
O
CH
3
N
H
3
C
N
H
Cl
|
IC50 |
= |
890.0 |
nM |
392.91 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C#N)(Cc2ccc(Cl)cc2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3963619 |
OBDepict
Cl
N
H
3
C
N
S
O
O
CH
3
N
H
3
C
N
H
3
C
|
IC50 |
= |
900.0 |
nM |
396.94 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(N(C)c2ccc(Cl)cc2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3929119 |
OBDepict
CH
3
O
N
S
O
O
CH
3
N
H
3
C
N
H
3
C
Cl
|
IC50 |
= |
900.0 |
nM |
425.98 |
COCC1(Cc2ccc(Cl)cc2)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3981069 |
OBDepict
N
N
S
Cl
O
O
CH
3
N
H
3
C
N
H
Cl
|
IC50 |
= |
940.0 |
nM |
427.36 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C#N)(Cc2ccc(Cl)cc2Cl)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3964334 |
OBDepict
Cl
Cl
N
S
O
O
CH
3
N
CH
3
N
H
3
C
|
IC50 |
= |
950.0 |
nM |
416.37 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)c(Cl)c2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3932513 |
OBDepict
Cl
Cl
O
N
S
O
O
CH
3
N
CH
3
N
H
|
IC50 |
= |
1000.0 |
nM |
404.32 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)c(Cl)c2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3978781 |
OBDepict
Cl
O
N
S
O
O
CH
3
N
H
3
C
N
H
3
C
|
IC50 |
= |
1000.0 |
nM |
395.91 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |
CHEMBL3912045 |
OBDepict
Cl
F
F
O
N
S
O
O
CH
3
N
CH
3
N
H
3
C
|
IC50 |
= |
1000.0 |
nM |
419.88 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2c(F)cc(Cl)cc2F)CC1 |
Homo sapiens |
CHEMBL3889151 |
cell-based format |