molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4868141 |
|
IC50 |
= |
-52500.0 |
nM |
532.67 |
Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O |
Homo sapiens |
CHEMBL4804434 |
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 |
CHEMBL4804434 |
cell-based format |
CHEMBL188434 |
OBDepict
H
3
C
N
N
N
O
H
2
N
N
N
H
N
NH
|
IC50 |
= |
0.5 |
nM |
342.41 |
CCn1c(-c2nonc2N)nc2cncc(CNC3CCNCC3)c21 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL521823 |
OBDepict
H
3
C
N
N
N
O
O
H
2
N
N
N
NH
|
IC50 |
= |
1.0 |
nM |
343.39 |
CCn1c(-c2nonc2N)nc2cncc(OCC3CCNCC3)c21 |
Homo sapiens |
CHEMBL1028091 |
single protein format |
CHEMBL415770 |
OBDepict
CH
3
N
N
N
O
H
2
N
N
N
N
HN
|
IC50 |
= |
1.4 |
nM |
328.38 |
CCn1c(-c2nonc2N)nc2cncc(CN3CCNCC3)c21 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL388978 |
OBDepict
CH
3
HN
H
H
O
H
O
N
H
3
C
H
3
C
N
O
N
H
|
IC50 |
= |
1.4 |
nM |
466.54 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
Homo sapiens |
CHEMBL3807898 |
single protein format |
CHEMBL185962 |
OBDepict
NH
2
N
O
N
N
N
N
|
IC50 |
= |
1.8 |
nM |
242.24 |
Nc1nonc1-c1nc2cnccc2n1C1CC1 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL188806 |
OBDepict
NH
2
N
O
N
N
N
N
HN
|
IC50 |
= |
2.0 |
nM |
285.31 |
Nc1nonc1-c1nc2cnccc2n1C1CCCNC1 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL186317 |
OBDepict
NH
2
N
N
N
O
H
2
N
N
N
|
IC50 |
= |
2.5 |
nM |
307.32 |
NCc1cccc(-n2c(-c3nonc3N)nc3cnccc32)c1 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL426440 |
OBDepict
H
3
C
N
N
N
O
NH
2
N
N
N
NH
2
|
IC50 |
= |
3.0 |
nM |
342.41 |
CCn1c(-c2nonc2N)nc2cncc(CN3CCC(N)CC3)c21 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL189231 |
OBDepict
NH
2
N
O
N
N
N
N
|
IC50 |
= |
3.0 |
nM |
284.32 |
Nc1nonc1-c1nc2cnccc2n1C1CCCCC1 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL523695 |
OBDepict
H
3
C
N
N
N
O
H
2
N
N
N
N
O
H
H
2
N
|
IC50 |
= |
3.0 |
nM |
342.36 |
CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@@H](N)C3)c21 |
Homo sapiens |
CHEMBL1028091 |
single protein format |
CHEMBL189657 |
OBDepict
H
3
C
N
N
N
O
NH
2
N
N
|
IC50 |
= |
3.0 |
nM |
230.23 |
CCn1c(-c2nonc2N)nc2cnccc21 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL2347053 |
OBDepict
H
N
N
+
N
O
N
H
O
_
O
|
IC50 |
= |
4.0 |
nM |
332.32 |
O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-] |
Homo sapiens |
CHEMBL2353278 |
single protein format |
CHEMBL188268 |
OBDepict
NH
2
N
N
N
O
H
2
N
N
N
|
IC50 |
= |
4.0 |
nM |
307.32 |
NCc1ccc(-n2c(-c3nonc3N)nc3cnccc32)cc1 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL187340 |
OBDepict
CH
3
N
N
N
O
H
2
N
N
N
Cl
|
IC50 |
= |
4.0 |
nM |
264.68 |
CCn1c(-c2nonc2N)nc2c(Cl)nccc21 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL360219 |
OBDepict
CH
3
N
N
N
O
H
2
N
N
N
N
|
IC50 |
= |
7.0 |
nM |
327.39 |
CCn1c(-c2nonc2N)nc2cncc(CN3CCCCC3)c21 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL6291 |
OBDepict
H
2
N
S
NH
N
O
N
H
O
N
H
3
C
|
IC50 |
= |
8.0 |
nM |
457.56 |
Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21 |
Homo sapiens |
CHEMBL1249799 |
cell-based format |
CHEMBL364413 |
OBDepict
CH
3
N
N
N
O
H
2
N
N
N
CH
3
|
IC50 |
= |
8.0 |
nM |
244.26 |
CCn1c(-c2nonc2N)nc2c(C)nccc21 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL365832 |
OBDepict
H
3
C
N
N
N
Br
O
NH
2
N
N
|
IC50 |
= |
9.0 |
nM |
309.13 |
CCn1c(-c2nonc2N)nc2cncc(Br)c21 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL188620 |
OBDepict
NH
2
N
CH
3
N
N
O
H
2
N
N
N
|
IC50 |
= |
9.0 |
nM |
259.27 |
CC(CN)n1c(-c2nonc2N)nc2cnccc21 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL188433 |
OBDepict
NH
2
N
O
N
N
N
N
|
IC50 |
= |
11.0 |
nM |
278.28 |
Nc1nonc1-c1nc2cnccc2n1-c1ccccc1 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL493067 |
OBDepict
CH
3
N
N
N
O
NH
2
N
N
NH
O
N
H
|
IC50 |
= |
11.0 |
nM |
356.39 |
CCn1c(-c2nonc2N)nc2cncc(C(=O)NC3CCCNC3)c21 |
Homo sapiens |
CHEMBL1028091 |
single protein format |
CHEMBL363258 |
OBDepict
NH
2
N
N
N
O
H
2
N
N
N
|
IC50 |
= |
13.0 |
nM |
273.3 |
NCCCCn1c(-c2nonc2N)nc2cnccc21 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL188457 |
OBDepict
CH
3
N
NH
2
N
N
O
H
2
N
N
N
|
IC50 |
= |
13.0 |
nM |
273.3 |
CCCC(N)n1c(-c2nonc2N)nc2cnccc21 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL494662 |
OBDepict
CH
3
N
N
N
O
NH
2
N
N
NH
O
HN
|
IC50 |
= |
13.0 |
nM |
356.39 |
CCn1c(-c2nonc2N)nc2cncc(C(=O)NC3CCNCC3)c21 |
Homo sapiens |
CHEMBL1028091 |
single protein format |
CHEMBL1956071 |
OBDepict
H
3
C
N
N
N
O
H
2
N
N
N
N
O
H
H
2
N
|
IC50 |
= |
14.0 |
nM |
342.36 |
CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21 |
Homo sapiens |
CHEMBL1960790 |
single protein format |
CHEMBL506153 |
OBDepict
H
3
C
NH
NH
O
N
N
N
H
3
C
N
O
NH
2
N
|
IC50 |
= |
15.0 |
nM |
330.35 |
CCn1c(-c2nonc2N)nc2cncc(C(=O)NCCNC)c21 |
Homo sapiens |
CHEMBL1028091 |
single protein format |
CHEMBL189094 |
OBDepict
H
3
C
N
N
N
O
NH
2
N
OH
|
IC50 |
= |
17.0 |
nM |
245.24 |
CCn1c(-c2nonc2N)nc2cc(O)ccc21 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL363054 |
OBDepict
NH
2
N
O
N
N
N
N
N
H
|
IC50 |
= |
17.0 |
nM |
285.31 |
Nc1nonc1-c1nc2cnccc2n1C1CCNCC1 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL189299 |
OBDepict
CH
3
N
N
N
H
2
N
N
N
|
IC50 |
= |
20.0 |
nM |
240.27 |
CCn1c(-c2nccnc2N)nc2cnccc21 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL493911 |
OBDepict
CH
3
N
N
N
O
O
H
2
N
N
N
HN
|
IC50 |
= |
21.0 |
nM |
329.36 |
CCn1c(-c2nonc2N)nc2cncc(OC3CCNCC3)c21 |
Homo sapiens |
CHEMBL1028091 |
single protein format |
CHEMBL189773 |
OBDepict
H
2
N
N
N
N
O
NH
2
N
N
|
IC50 |
= |
22.0 |
nM |
259.27 |
NCCCn1c(-c2nonc2N)nc2cnccc21 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL187339 |
OBDepict
H
3
C
N
N
N
O
NH
2
N
F
|
IC50 |
= |
38.0 |
nM |
247.23 |
CCn1c(-c2nonc2N)nc2cc(F)ccc21 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL493066 |
OBDepict
CH
3
N
N
N
O
H
2
N
N
N
N
O
HN
|
IC50 |
= |
47.0 |
nM |
342.36 |
CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCNCC3)c21 |
Homo sapiens |
CHEMBL1028091 |
single protein format |
CHEMBL220241 |
OBDepict
H
3
C
N
N
N
O
NH
2
N
N
O
N
H
O
O
N
O
|
IC50 |
= |
49.0 |
nM |
570.61 |
CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21 |
Homo sapiens |
CHEMBL1960790 |
single protein format |
CHEMBL361678 |
OBDepict
H
3
C
N
N
CH
3
N
NH
2
N
N
H
|
IC50 |
= |
55.0 |
nM |
242.29 |
CCn1c(-c2c(C)n[nH]c2N)nc2cnccc21 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL4249925 |
OBDepict
O
N
H
S
N
N
H
S
N
O
O
CH
3
H
N
|
Ki |
= |
94.0 |
nM |
427.51 |
CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1 |
Homo sapiens |
CHEMBL4235390 |
single protein format |
CHEMBL191104 |
OBDepict
CH
3
N
N
H
2
N
N
N
|
IC50 |
= |
107.0 |
nM |
239.28 |
CCn1c(-c2cccnc2N)nc2cnccc21 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL104264 |
OBDepict
Br
N
H
N
H
S
O
O
N
|
IC50 |
= |
120.0 |
nM |
446.37 |
O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12 |
Homo sapiens |
CHEMBL1249799 |
cell-based format |
CHEMBL188048 |
OBDepict
H
2
N
N
O
N
N
N
CH
3
N
|
IC50 |
= |
126.0 |
nM |
216.2 |
Cn1c(-c2nonc2N)nc2cnccc21 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL365286 |
OBDepict
H
3
C
N
N
N
O
NH
2
N
|
IC50 |
= |
140.0 |
nM |
229.24 |
CCn1c(-c2nonc2N)nc2ccccc21 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL445180 |
OBDepict
NH
2
O
N
N
N
H
3
C
N
O
O
H
2
N
N
|
IC50 |
= |
162.0 |
nM |
369.39 |
CCn1c(-c2nonc2N)nc2c(-c3ccoc3)ncc(OCCCN)c21 |
Homo sapiens |
CHEMBL1028091 |
single protein format |
CHEMBL188240 |
OBDepict
CH
3
O
N
N
N
N
CH
3
O
NH
2
N
|
IC50 |
= |
174.0 |
nM |
274.28 |
CCOc1nccc2c1nc(-c1nonc1N)n2CC |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL363990 |
OBDepict
H
3
C
O
N
N
N
N
H
3
C
O
NH
2
N
|
IC50 |
= |
209.0 |
nM |
260.26 |
CCn1c(-c2nonc2N)nc2c(OC)nccc21 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL365072 |
OBDepict
H
3
C
N
N
N
N
H
3
C
O
H
2
N
N
|
IC50 |
= |
229.0 |
nM |
258.29 |
CCc1nccc2c1nc(-c1nonc1N)n2CC |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL365902 |
OBDepict
H
3
C
N
N
N
O
NH
2
N
OH
|
IC50 |
= |
258.0 |
nM |
245.24 |
CCn1c(-c2nonc2N)nc2ccc(O)cc21 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL1162963 |
OBDepict
H
3
C
N
CH
3
N
N
N
O
N
H
O
|
IC50 |
= |
510.0 |
nM |
515.62 |
CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CC2 |
Homo sapiens |
CHEMBL885893 |
single protein format |
CHEMBL191105 |
OBDepict
CH
3
N
CH
3
N
N
N
O
H
2
N
N
N
|
IC50 |
= |
617.0 |
nM |
287.33 |
CN(C)CCCn1c(-c2nonc2N)nc2cnccc21 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL2420911 |
OBDepict
H
N
N
N
N
N
HN
|
IC50 |
= |
700.0 |
nM |
272.36 |
c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1 |
Homo sapiens |
CHEMBL2424128 |
single protein format |
CHEMBL583144 |
OBDepict
Cl
S
N
Cl
N
O
H
|
Ki |
= |
728.5 |
nM |
271.13 |
O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12 |
Homo sapiens |
CHEMBL1060313 |
single protein format |
CHEMBL186343 |
OBDepict
CH
3
N
N
N
O
H
2
N
N
N
|
IC50 |
= |
813.0 |
nM |
306.33 |
CCn1c(-c2nonc2N)nc2c(-c3ccccc3)nccc21 |
Homo sapiens |
CHEMBL877123 |
single protein format |
CHEMBL185731 |
OBDepict
OH
N
N
CH
3
N
O
H
2
N
N
|
IC50 |
= |
974.0 |
nM |
259.27 |
CCn1c(-c2nonc2N)nc2cc(CO)ccc21 |
Homo sapiens |
CHEMBL828472 |
single protein format |
CHEMBL4245242 |
OBDepict
O
N
H
S
N
O
N
H
N
N
H
|
Ki |
= |
990.0 |
nM |
475.62 |
O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1 |
Homo sapiens |
CHEMBL4235390 |
single protein format |
CHEMBL493250 |
OBDepict
NH
2
O
N
N
N
CH
3
N
O
H
2
N
N
|
IC50 |
= |
1000.0 |
nM |
379.42 |
CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCN)c21 |
Homo sapiens |
CHEMBL1028091 |
single protein format |