molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4855730 |
|
IC50 |
= |
-13200.0 |
nM |
452.51 |
Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2F)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804719 |
cell-based format |
CHEMBL4868141 |
OBDepict
H
2
N
N
O
O
HN
NH
S
O
O
|
IC50 |
= |
-6500.0 |
nM |
532.67 |
Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804719 |
cell-based format |
CHEMBL4867931 |
OBDepict
H
3
C
O
N
H
S
N
O
O
H
2
N
O
HN
|
IC50 |
= |
-2800.0 |
nM |
464.55 |
COc1cc(NS(=O)(=O)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1 |
Homo sapiens |
CHEMBL4804719 |
cell-based format |
CHEMBL4757477 |
OBDepict
CH
3
O
HN
N
O
N
N
N
H
3
C
N
CH
3
O
|
IC50 |
= |
11.0 |
nM |
554.7 |
CCOc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C |
Homo sapiens |
CHEMBL4724823 |
single protein format |
CHEMBL4438379 |
OBDepict
O
N
O
N
F
F
F
N
N
N
O
|
IC50 |
= |
17.0 |
nM |
487.48 |
O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2ncnc3cc(N4CCOCC4)cnc23)CC1 |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL4445670 |
OBDepict
CH
3
N
N
N
N
N
N
O
NH
2
O
F
F
F
|
IC50 |
= |
35.0 |
nM |
515.54 |
CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1 |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL4469661 |
OBDepict
CH
3
O
N
N
N
O
H
2
N
O
F
F
F
|
IC50 |
= |
51.0 |
nM |
446.43 |
COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4N)CC3)ncnc2c1 |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL4550589 |
OBDepict
H
3
C
N
N
N
N
N
N
O
O
F
F
F
|
IC50 |
= |
54.0 |
nM |
500.53 |
CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)CC1 |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL2381342 |
OBDepict
CH
3
N
CH
3
N
H
O
N
H
N
O
CH
3
H
3
C
|
IC50 |
= |
59.0 |
nM |
440.55 |
CN(C)Cc1cccc(N/C(=C2C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)c1 |
Homo sapiens |
CHEMBL2384568 |
cell-based format |
CHEMBL4542723 |
OBDepict
CH
3
N
CH
3
N
N
N
N
N
O
O
F
F
F
|
IC50 |
= |
64.0 |
nM |
514.55 |
CN(C)C1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C1 |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL4526317 |
OBDepict
O
N
O
N
F
F
F
N
N
N
CH
3
OH
|
IC50 |
= |
68.0 |
nM |
501.51 |
CC1(O)CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C1 |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL4636072 |
OBDepict
H
3
C
O
N
H
N
N
N
N
N
H
3
C
N
CH
3
O
|
IC50 |
= |
79.0 |
nM |
499.62 |
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL4612964 |
cell-based format |
CHEMBL4800629 |
OBDepict
CH
3
O
H
H
N
H
N
N
N
CH
3
CH
3
O
|
IC50 |
= |
81.0 |
nM |
380.49 |
CCO[C@H]1CC[C@H](Nc2cc3c(cn2)N(C)C(=O)c2ccccc2N3C)CC1 |
Homo sapiens |
CHEMBL4724828 |
single protein format |
CHEMBL4788469 |
OBDepict
H
3
C
N
N
O
N
N
H
H
3
C
H
H
HO
|
IC50 |
= |
89.0 |
nM |
352.44 |
CN1C(=O)c2ccccc2N(C)c2cc(N[C@H]3CC[C@H](O)CC3)ncc21 |
Homo sapiens |
CHEMBL4724823 |
single protein format |
CHEMBL4441182 |
OBDepict
CH
3
O
N
N
N
N
O
O
F
F
F
|
IC50 |
= |
98.0 |
nM |
432.4 |
COc1cnc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1 |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL4450479 |
OBDepict
CH
3
O
N
N
O
O
F
F
F
|
IC50 |
= |
110.0 |
nM |
430.43 |
COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ccnc2c1 |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL388978 |
OBDepict
CH
3
HN
H
H
O
H
O
N
H
3
C
H
3
C
N
O
N
H
|
IC50 |
= |
121.6 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL4145868 |
single protein format |
CHEMBL1673049 |
OBDepict
H
3
C
O
NH
N
O
N
N
N
N
H
3
C
N
CH
3
O
|
IC50 |
= |
130.0 |
nM |
541.66 |
COc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL4763016 |
OBDepict
H
N
H
N
H
HO
O
N
H
3
C
O
F
|
IC50 |
= |
131.0 |
nM |
357.39 |
CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21 |
Homo sapiens |
CHEMBL4724828 |
single protein format |
CHEMBL4450712 |
OBDepict
CH
3
O
N
N
N
O
O
F
F
F
|
IC50 |
= |
150.0 |
nM |
431.41 |
COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1 |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL4544067 |
OBDepict
CH
3
O
N
N
N
O
NH
2
O
F
F
F
|
IC50 |
= |
170.0 |
nM |
446.43 |
COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)c(N)c4)CC3)ncnc2c1 |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL1673039 |
OBDepict
H
3
C
O
N
H
N
N
N
N
N
H
3
C
N
H
3
C
H
3
C
O
|
IC50 |
= |
190.0 |
nM |
459.55 |
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL1673051 |
OBDepict
CH
3
O
N
H
N
N
N
N
N
H
3
C
N
CH
3
H
3
C
O
|
IC50 |
= |
200.0 |
nM |
473.58 |
CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21 |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL1673043 |
OBDepict
H
3
C
O
N
H
N
N
N
N
N
N
H
3
C
H
3
C
O
N
H
3
C
|
IC50 |
= |
200.0 |
nM |
542.69 |
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL1673053 |
OBDepict
H
3
C
O
N
H
N
N
N
N
N
H
3
C
N
CH
3
O
|
IC50 |
= |
200.0 |
nM |
513.65 |
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL4582824 |
OBDepict
H
3
C
N
N
N
O
O
F
F
F
|
IC50 |
= |
210.0 |
nM |
415.42 |
Cc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1 |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL4745137 |
OBDepict
H
3
C
N
O
N
O
F
N
H
F
H
H
HO
|
IC50 |
= |
213.0 |
nM |
375.38 |
CN1C(=O)c2c(F)ccc(F)c2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21 |
Homo sapiens |
CHEMBL4724828 |
single protein format |
CHEMBL3735506 |
OBDepict
H
3
C
O
N
N
H
O
N
N
H
F
F
|
IC50 |
= |
220.0 |
nM |
428.48 |
COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1 |
Homo sapiens |
CHEMBL3736806 |
single protein format |
CHEMBL4648947 |
OBDepict
CH
3
N
H
3
C
N
N
O
N
N
H
H
3
C
O
CH
3
N
N
H
3
C
|
IC50 |
= |
222.0 |
nM |
501.64 |
CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21 |
Homo sapiens |
CHEMBL4612964 |
cell-based format |
CHEMBL1673042 |
OBDepict
H
3
C
O
N
H
N
N
N
HN
N
N
H
3
C
H
3
C
O
|
IC50 |
= |
230.0 |
nM |
445.53 |
COc1cc(N2CCNCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL1673052 |
OBDepict
H
3
C
O
N
H
N
N
N
N
N
H
3
C
N
H
3
C
H
3
C
CH
3
O
|
IC50 |
= |
230.0 |
nM |
487.61 |
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL1673050 |
OBDepict
H
3
C
O
N
H
NH
O
N
N
N
N
N
H
3
C
CH
3
H
3
C
H
3
C
O
|
IC50 |
= |
240.0 |
nM |
475.55 |
COc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL1673046 |
OBDepict
CH
3
O
N
H
N
N
N
N
HO
N
H
3
C
H
3
C
O
|
IC50 |
= |
240.0 |
nM |
474.57 |
CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL1673040 |
OBDepict
H
3
C
O
N
H
N
N
N
N
HO
N
H
3
C
H
3
C
O
|
IC50 |
= |
240.0 |
nM |
460.54 |
COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL1673041 |
OBDepict
H
3
C
O
N
H
N
N
N
O
N
N
H
3
C
H
3
C
O
|
IC50 |
= |
260.0 |
nM |
446.51 |
COc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL1673044 |
OBDepict
H
3
C
O
N
H
N
N
N
N
H
3
C
N
H
3
C
H
3
C
O
|
IC50 |
= |
260.0 |
nM |
458.57 |
COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL4796417 |
OBDepict
H
3
C
N
O
N
O
N
H
H
H
HO
|
IC50 |
= |
266.0 |
nM |
339.4 |
CN1C(=O)c2ccccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21 |
Homo sapiens |
CHEMBL4724828 |
single protein format |
CHEMBL4535758 |
OBDepict
CH
3
O
O
H
3
C
N
N
N
O
O
F
F
F
|
IC50 |
= |
270.0 |
nM |
461.44 |
COc1cc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2cc1OC |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL4636475 |
OBDepict
H
3
C
O
N
H
HN
S
N
N
O
O
H
3
C
N
N
H
3
C
H
3
C
O
|
IC50 |
= |
276.0 |
nM |
454.51 |
COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL4612964 |
cell-based format |
CHEMBL1673045 |
OBDepict
H
3
C
N
N
CH
3
N
H
N
N
N
N
H
3
C
H
3
C
O
|
IC50 |
= |
280.0 |
nM |
443.56 |
Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL1673047 |
OBDepict
CH
3
N
N
N
O
N
N
H
H
3
C
S
O
O
NH
2
|
IC50 |
= |
310.0 |
nM |
410.46 |
CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21 |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL1673048 |
OBDepict
H
3
C
O
N
H
NH
O
N
N
N
N
H
3
C
N
H
3
C
H
3
C
O
|
IC50 |
= |
320.0 |
nM |
501.59 |
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C |
Homo sapiens |
CHEMBL1679302 |
cell-based format |
CHEMBL4446192 |
OBDepict
H
3
C
O
N
O
N
N
O
CH
3
O
H
3
C
|
IC50 |
= |
350.0 |
nM |
407.47 |
COc1ccc(C(=O)N2CCC(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1 |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL4466294 |
OBDepict
H
3
C
O
N
O
N
N
O
CH
3
O
CH
3
|
IC50 |
= |
380.0 |
nM |
421.5 |
CCOc1ccc(C(=O)N2CCC(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1 |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL4790464 |
OBDepict
O
N
H
3
C
O
N
F
N
H
H
H
HO
|
IC50 |
= |
393.0 |
nM |
357.39 |
CN1C(=O)c2cccc(F)c2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21 |
Homo sapiens |
CHEMBL4724828 |
single protein format |
CHEMBL4643632 |
OBDepict
CH
3
O
NH
N
H
O
N
N
N
N
CH
3
N
CH
3
H
3
C
O
|
IC50 |
= |
482.0 |
nM |
515.62 |
CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21 |
Homo sapiens |
CHEMBL4612964 |
cell-based format |
CHEMBL4565352 |
OBDepict
CH
3
O
O
CH
3
N
N
N
O
F
F
F
|
IC50 |
= |
530.0 |
nM |
445.44 |
COc1cc2ncnc(C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c2cc1OC |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL4453232 |
OBDepict
F
Cl
O
N
H
N
H
O
N
|
IC50 |
= |
600.0 |
nM |
343.75 |
O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Cl)c[nH]1 |
Homo sapiens |
CHEMBL4365545 |
cell-based format |
CHEMBL4557683 |
OBDepict
F
Cl
O
N
H
N
H
O
N
|
IC50 |
= |
600.0 |
nM |
343.75 |
O=C(Nc1ccncc1)c1cc(C(=O)c2c(F)cccc2Cl)c[nH]1 |
Homo sapiens |
CHEMBL4365545 |
cell-based format |
CHEMBL4527483 |
OBDepict
F
Br
O
N
H
N
H
O
N
|
IC50 |
= |
700.0 |
nM |
388.2 |
O=C(Nc1ccncc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1 |
Homo sapiens |
CHEMBL4365545 |
cell-based format |
CHEMBL4520598 |
OBDepict
CH
3
N
N
N
O
O
F
F
F
|
IC50 |
= |
760.0 |
nM |
415.42 |
Cc1ccc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2c1 |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL2381341 |
OBDepict
H
3
C
NH
O
N
H
O
NH
N
CH
3
CH
3
|
IC50 |
= |
810.0 |
nM |
426.52 |
CNC(=O)c1ccc2c(c1)NC(=O)/C2=C(Nc1cccc(CN(C)C)c1)c1ccccc1 |
Homo sapiens |
CHEMBL2384568 |
cell-based format |
CHEMBL4436895 |
OBDepict
F
Br
O
N
H
N
H
O
N
|
IC50 |
= |
820.0 |
nM |
388.2 |
O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1 |
Homo sapiens |
CHEMBL4365545 |
cell-based format |
CHEMBL4443724 |
OBDepict
O
N
H
N
H
O
N
F
F
|
IC50 |
= |
900.0 |
nM |
327.29 |
O=C(Nc1ccncc1)c1cc(C(=O)c2c(F)cccc2F)c[nH]1 |
Homo sapiens |
CHEMBL4365545 |
cell-based format |
CHEMBL4545407 |
OBDepict
CH
3
O
O
CH
3
N
N
N
O
O
H
3
C
CH
3
|
IC50 |
= |
920.0 |
nM |
435.52 |
COc1cc2ncnc(C3CCN(C(=O)c4ccc(OC(C)C)cc4)CC3)c2cc1OC |
Homo sapiens |
CHEMBL4332025 |
assay format |
CHEMBL4468045 |
OBDepict
CH
3
O
N
N
N
O
O
F
F
F
|
IC50 |
= |
1000.0 |
nM |
431.41 |
COc1ccc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2c1 |
Homo sapiens |
CHEMBL4332025 |
assay format |