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Compile Data Set for Download or QSAR

Found 160 hits of ic50 data for polymerid = 1554   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095366
PNG
(5-(2-Bromo-benzyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(Cc3ccccc3Br)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C23H21BrN6O/c24-18-4-2-1-3-15(18)11-17-12-19(29-23-21(17)22(25)27-14-28-23)16-5-6-20(26-13-16)30-7-9-31-10-8-30/h1-6,12-14H,7-11H2,(H2,25,27,28,29)
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n/an/a 0.170n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095367
PNG
(5-(2,3-Dimethyl-cyclohexyl)-7-(6-morpholin-4-yl-py...)
Show SMILES CC1CCCC(C1C)c1cc(nc2ncnc(N)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C24H30N6O/c1-15-4-3-5-18(16(15)2)19-12-20(29-24-22(19)23(25)27-14-28-24)17-6-7-21(26-13-17)30-8-10-31-11-9-30/h6-7,12-16,18H,3-5,8-11H2,1-2H3,(H2,25,27,28,29)
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n/an/a 0.230n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095359
PNG
(5-[1-(2-Bromo-phenyl)-ethyl]-7-(6-morpholin-4-yl-p...)
Show SMILES CC(c1ccccc1Br)c1cc(nc2ncnc(N)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C24H23BrN6O/c1-15(17-4-2-3-5-19(17)25)18-12-20(30-24-22(18)23(26)28-14-29-24)16-6-7-21(27-13-16)31-8-10-32-11-9-31/h2-7,12-15H,8-11H2,1H3,(H2,26,28,29,30)
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n/an/a 0.25n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50135894
PNG
(5,6-Bis-(3-fluoro-4-methyl-phenyl)-7-thiophen-2-yl...)
Show SMILES Cc1ccc(cc1F)-c1c(nc2ncnc(N)c2c1-c1ccc(C)c(F)c1)-c1cccs1
Show InChI InChI=1S/C25H18F2N4S/c1-13-5-7-15(10-17(13)26)20-21(16-8-6-14(2)18(27)11-16)23(19-4-3-9-32-19)31-25-22(20)24(28)29-12-30-25/h3-12H,1-2H3,(H2,28,29,30,31)
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n/an/a 0.25n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition adenosine kinase activity in rat brain in vitro


J Med Chem 46: 5249-57 (2003)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50135905
PNG
(5-(4-Bromo-thiophen-2-yl)-6-(3,4-dimethoxy-phenyl)...)
Show SMILES COc1ccc(cc1OC)-c1c(nc2ncnc(N)c2c1-c1cc(Br)cs1)-c1cccs1
Show InChI InChI=1S/C23H17BrN4O2S2/c1-29-14-6-5-12(8-15(14)30-2)18-19(17-9-13(24)10-32-17)20-22(25)26-11-27-23(20)28-21(18)16-4-3-7-31-16/h3-11H,1-2H3,(H2,25,26,27,28)
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n/an/a 0.430n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition adenosine kinase activity in rat brain in vitro


J Med Chem 46: 5249-57 (2003)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50135900
PNG
(5,6-Diphenyl-7-thiophen-2-yl-pyrido[2,3-d]pyrimidi...)
Show SMILES Nc1ncnc2nc(-c3cccs3)c(-c3ccccc3)c(-c3ccccc3)c12
Show InChI InChI=1S/C23H16N4S/c24-22-20-18(15-8-3-1-4-9-15)19(16-10-5-2-6-11-16)21(17-12-7-13-28-17)27-23(20)26-14-25-22/h1-14H,(H2,24,25,26,27)
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n/an/a 0.550n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition adenosine kinase activity in rat brain in vitro


J Med Chem 46: 5249-57 (2003)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM14486
PNG
((2R,3R,4S,5R)-2-(2-amino-9-iodo-3,5,7-triazabicycl...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1
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n/an/a 0.900n/an/an/an/a7.523



Abbott Laboratories



Assay Description
ADK activity was monitored by a radiochemical assay, which measures the conversion of radioactive Ado ([U-14C] adenosine or [2-3H] adenosine) to AMP ...


J Med Chem 49: 6726-31 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50135888
PNG
(5-(4-Bromo-thiophen-2-yl)-6-(3,4-dimethoxy-phenyl)...)
Show SMILES COCCN(C)c1ccc(cc1)-c1nc2ncnc(N)c2c(-c2cc(Br)cs2)c1-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C29H28BrN5O3S/c1-35(11-12-36-2)20-8-5-17(6-9-20)27-24(18-7-10-21(37-3)22(13-18)38-4)25(23-14-19(30)15-39-23)26-28(31)32-16-33-29(26)34-27/h5-10,13-16H,11-12H2,1-4H3,(H2,31,32,33,34)
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n/an/a 0.980n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition adenosine kinase activity in rat brain in vitro


J Med Chem 46: 5249-57 (2003)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM14486
PNG
((2R,3R,4S,5R)-2-(2-amino-9-iodo-3,5,7-triazabicycl...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Adenosine kinase (AK)


J Med Chem 44: 2133-8 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM14486
PNG
((2R,3R,4S,5R)-2-(2-amino-9-iodo-3,5,7-triazabicycl...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1
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n/an/a 1.63n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Adenosine kinase of rat brain cytosol.


Bioorg Med Chem Lett 11: 2419-22 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50094703
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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n/an/a 1.70n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Adenosine kinase (AK)


J Med Chem 44: 2133-8 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50100580
PNG
(5-(3-Bromo-phenyl)-7-(6-dimethylamino-pyridin-3-yl...)
Show SMILES CN(C)c1ccc(cn1)-c1cc(-c2cccc(Br)c2)c2c(N)ncnc2n1
Show InChI InChI=1S/C20H17BrN6/c1-27(2)17-7-6-13(10-23-17)16-9-15(12-4-3-5-14(21)8-12)18-19(22)24-11-25-20(18)26-16/h3-11H,1-2H3,(H2,22,24,25,26)
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n/an/a 1.80n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Adenosine kinase (AK)


J Med Chem 44: 2133-8 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50094703
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50117169
PNG
(5-[3-(4-Bromo-phenyl)-propyl]-6-(6-morpholin-4-yl-...)
Show SMILES Nc1ncnc(C#Cc2ccc(nc2)N2CCOCC2)c1CCCc1ccc(Br)cc1
Show InChI InChI=1S/C24H24BrN5O/c25-20-8-4-18(5-9-20)2-1-3-21-22(28-17-29-24(21)26)10-6-19-7-11-23(27-16-19)30-12-14-31-15-13-30/h4-5,7-9,11,16-17H,1-3,12-15H2,(H2,26,28,29)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)


J Med Chem 45: 3639-48 (2002)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50117165
PNG
(5-[(Benzyl-methyl-amino)-methyl]-6-(6-morpholin-4-...)
Show SMILES CN(Cc1ccccc1)Cc1c(N)ncnc1C#Cc1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C24H26N6O/c1-29(16-20-5-3-2-4-6-20)17-21-22(27-18-28-24(21)25)9-7-19-8-10-23(26-15-19)30-11-13-31-14-12-30/h2-6,8,10,15,18H,11-14,16-17H2,1H3,(H2,25,27,28)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)


J Med Chem 45: 3639-48 (2002)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095377
PNG
(5-Cyclopentyl-7-(6-morpholin-4-yl-pyridin-3-yl)-py...)
Show SMILES Nc1ncnc2nc(cc(C3CCCC3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C21H24N6O/c22-20-19-16(14-3-1-2-4-14)11-17(26-21(19)25-13-24-20)15-5-6-18(23-12-15)27-7-9-28-10-8-27/h5-6,11-14H,1-4,7-10H2,(H2,22,24,25,26)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50104168
PNG
(4-Amino-6-((2R,3R,4S,5R)-5-aminomethyl-3,4-dihydro...)
Show SMILES COC(=O)c1c(N)ncnc1N[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H17N5O5/c1-20-11(19)5-8(13)14-3-15-9(5)16-10-7(18)6(17)4(2-12)21-10/h3-4,6-7,10,17-18H,2,12H2,1H3,(H3,13,14,15,16)/t4-,6-,7-,10-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Adenosine kinase of rat brain cytosol.


Bioorg Med Chem Lett 11: 2419-22 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM14494
PNG
(6-{2-[6-(morpholin-4-yl)pyridin-3-yl]ethynyl}-5-(3...)
Show SMILES Nc1ncnc(C#Cc2ccc(nc2)N2CCOCC2)c1CCCc1ccccc1
Show InChI InChI=1S/C24H25N5O/c25-24-21(8-4-7-19-5-2-1-3-6-19)22(27-18-28-24)11-9-20-10-12-23(26-17-20)29-13-15-30-16-14-29/h1-3,5-6,10,12,17-18H,4,7-8,13-16H2,(H2,25,27,28)
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n/an/a 2.5n/an/an/an/a7.523



Abbott Laboratories



Assay Description
ADK activity was monitored by a radiochemical assay, which measures the conversion of radioactive Ado ([U-14C] adenosine or [2-3H] adenosine) to AMP ...


J Med Chem 49: 6726-31 (2006)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM14494
PNG
(6-{2-[6-(morpholin-4-yl)pyridin-3-yl]ethynyl}-5-(3...)
Show SMILES Nc1ncnc(C#Cc2ccc(nc2)N2CCOCC2)c1CCCc1ccccc1
Show InChI InChI=1S/C24H25N5O/c25-24-21(8-4-7-19-5-2-1-3-6-19)22(27-18-28-24)11-9-20-10-12-23(26-17-20)29-13-15-30-16-14-29/h1-3,5-6,10,12,17-18H,4,7-8,13-16H2,(H2,25,27,28)
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n/an/a 2.5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)


J Med Chem 45: 3639-48 (2002)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50117175
PNG
(5-[3-(2-Chloro-phenyl)-propyl]-6-(6-morpholin-4-yl...)
Show SMILES Nc1ncnc(C#Cc2ccc(nc2)N2CCOCC2)c1CCCc1ccccc1Cl
Show InChI InChI=1S/C24H24ClN5O/c25-21-7-2-1-4-19(21)5-3-6-20-22(28-17-29-24(20)26)10-8-18-9-11-23(27-16-18)30-12-14-31-15-13-30/h1-2,4,7,9,11,16-17H,3,5-6,12-15H2,(H2,26,28,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)


J Med Chem 45: 3639-48 (2002)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50090895
PNG
((2R,3R,4S,5R)-2-[4-(4-Fluoro-phenylamino)-5-phenyl...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccc(F)cc3)ncnc12
Show InChI InChI=1S/C23H21FN4O3/c1-13-19(29)20(30)23(31-13)28-11-17(14-5-3-2-4-6-14)18-21(25-12-26-22(18)28)27-16-9-7-15(24)8-10-16/h2-13,19-20,23,29-30H,1H3,(H,25,26,27)/t13-,19-,20-,23-/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Adenosine kinase (AK)


J Med Chem 44: 2133-8 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50135891
PNG
(CHEMBL346622 | [4-Amino-5-(3-bromo-phenyl)-7-thiop...)
Show SMILES COC(=O)Cc1c(nc2ncnc(N)c2c1-c1cccc(Br)c1)-c1cccs1
Show InChI InChI=1S/C20H15BrN4O2S/c1-27-15(26)9-13-16(11-4-2-5-12(21)8-11)17-19(22)23-10-24-20(17)25-18(13)14-6-3-7-28-14/h2-8,10H,9H2,1H3,(H2,22,23,24,25)
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition adenosine kinase activity in rat brain in vitro


J Med Chem 46: 5249-57 (2003)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095362
PNG
(5-(2-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(-c3ccccc3Br)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19BrN6O/c23-17-4-2-1-3-15(17)16-11-18(28-22-20(16)21(24)26-13-27-22)14-5-6-19(25-12-14)29-7-9-30-10-8-29/h1-6,11-13H,7-10H2,(H2,24,26,27,28)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095379
PNG
(5-Cyclohexyl-7-(6-morpholin-4-yl-pyridin-3-yl)-pyr...)
Show SMILES Nc1ncnc2nc(cc(C3CCCCC3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H26N6O/c23-21-20-17(15-4-2-1-3-5-15)12-18(27-22(20)26-14-25-21)16-6-7-19(24-13-16)28-8-10-29-11-9-28/h6-7,12-15H,1-5,8-11H2,(H2,23,25,26,27)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50135899
PNG
(5-(3-Bromo-phenyl)-6-(3,4-dimethoxy-phenyl)-7-(4-d...)
Show SMILES COc1ccc(cc1OC)-c1c(nc2ncnc(N)c2c1-c1cccc(Br)c1)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C29H26BrN5O2/c1-35(2)21-11-8-17(9-12-21)27-25(19-10-13-22(36-3)23(15-19)37-4)24(18-6-5-7-20(30)14-18)26-28(31)32-16-33-29(26)34-27/h5-16H,1-4H3,(H2,31,32,33,34)
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n/an/a 3.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition adenosine kinase activity in rat brain in vitro


J Med Chem 46: 5249-57 (2003)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50135898
PNG
(7-(6-Dimethylamino-pyridin-3-yl)-5,6-diphenyl-pyri...)
Show SMILES CN(C)c1ccc(cn1)-c1nc2ncnc(N)c2c(-c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C26H22N6/c1-32(2)20-14-13-19(15-28-20)24-22(18-11-7-4-8-12-18)21(17-9-5-3-6-10-17)23-25(27)29-16-30-26(23)31-24/h3-16H,1-2H3,(H2,27,29,30,31)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition adenosine kinase activity in rat brain in vitro


J Med Chem 46: 5249-57 (2003)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50117164
PNG
(5-[3-(3-Bromo-phenyl)-propyl]-6-(6-morpholin-4-yl-...)
Show SMILES Nc1ncnc(C#Cc2ccc(nc2)N2CCOCC2)c1CCCc1cccc(Br)c1
Show InChI InChI=1S/C24H24BrN5O/c25-20-5-1-3-18(15-20)4-2-6-21-22(28-17-29-24(21)26)9-7-19-8-10-23(27-16-19)30-11-13-31-14-12-30/h1,3,5,8,10,15-17H,2,4,6,11-14H2,(H2,26,28,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)


J Med Chem 45: 3639-48 (2002)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50117154
PNG
(5-[3-(4-Methoxy-phenyl)-propyl]-6-(6-morpholin-4-y...)
Show SMILES COc1ccc(CCCc2c(N)ncnc2C#Cc2ccc(nc2)N2CCOCC2)cc1
Show InChI InChI=1S/C25H27N5O2/c1-31-21-9-5-19(6-10-21)3-2-4-22-23(28-18-29-25(22)26)11-7-20-8-12-24(27-17-20)30-13-15-32-16-14-30/h5-6,8-10,12,17-18H,2-4,13-16H2,1H3,(H2,26,28,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)


J Med Chem 45: 3639-48 (2002)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50135897
PNG
(5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(-c3ccc(nc3)N3CCOCC3)c(-c3ccccc3)c(-c3cccc(Br)c3)c12
Show InChI InChI=1S/C28H23BrN6O/c29-21-8-4-7-19(15-21)23-24(18-5-2-1-3-6-18)26(34-28-25(23)27(30)32-17-33-28)20-9-10-22(31-16-20)35-11-13-36-14-12-35/h1-10,15-17H,11-14H2,(H2,30,32,33,34)
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition adenosine kinase activity in rat brain in vitro


J Med Chem 46: 5249-57 (2003)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50117155
PNG
(6-(6-Morpholin-4-yl-pyridin-3-ylethynyl)-5-(3-pyri...)
Show SMILES Nc1ncnc(C#Cc2ccc(nc2)N2CCOCC2)c1CCCc1ccncc1
Show InChI InChI=1S/C23H24N6O/c24-23-20(3-1-2-18-8-10-25-11-9-18)21(27-17-28-23)6-4-19-5-7-22(26-16-19)29-12-14-30-15-13-29/h5,7-11,16-17H,1-3,12-15H2,(H2,24,27,28)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)


J Med Chem 45: 3639-48 (2002)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50117171
PNG
(6-(6-Morpholin-4-yl-pyridin-3-ylethynyl)-5-(3-pyri...)
Show SMILES Nc1ncnc(C#Cc2ccc(nc2)N2CCOCC2)c1CCCc1cccnc1
Show InChI InChI=1S/C23H24N6O/c24-23-20(5-1-3-18-4-2-10-25-15-18)21(27-17-28-23)8-6-19-7-9-22(26-16-19)29-11-13-30-14-12-29/h2,4,7,9-10,15-17H,1,3,5,11-14H2,(H2,24,27,28)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)


J Med Chem 45: 3639-48 (2002)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50104164
PNG
(4-((2R,3R,4S,5R)-5-Aminomethyl-3,4-dihydroxy-tetra...)
Show SMILES COC(=O)c1cncnc1N[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H16N4O5/c1-19-11(18)5-3-13-4-14-9(5)15-10-8(17)7(16)6(2-12)20-10/h3-4,6-8,10,16-17H,2,12H2,1H3,(H,13,14,15)/t6-,7-,8-,10-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Adenosine kinase of rat brain cytosol.


Bioorg Med Chem Lett 11: 2419-22 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50117170
PNG
(6-(6-Morpholin-4-yl-pyridin-3-ylethynyl)-5-pheneth...)
Show SMILES Nc1ncnc(C#Cc2ccc(nc2)N2CCOCC2)c1CCc1ccccc1
Show InChI InChI=1S/C23H23N5O/c24-23-20(9-6-18-4-2-1-3-5-18)21(26-17-27-23)10-7-19-8-11-22(25-16-19)28-12-14-29-15-13-28/h1-5,8,11,16-17H,6,9,12-15H2,(H2,24,26,27)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)


J Med Chem 45: 3639-48 (2002)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50135893
PNG
(5-(3-Chloro-phenyl)-7-(6-dimethylamino-pyridin-3-y...)
Show SMILES CN(C)c1ccc(cn1)-c1nc2ncnc(N)c2c(-c2cccc(Cl)c2)c1-c1ccccc1
Show InChI InChI=1S/C26H21ClN6/c1-33(2)20-12-11-18(14-29-20)24-22(16-7-4-3-5-8-16)21(17-9-6-10-19(27)13-17)23-25(28)30-15-31-26(23)32-24/h3-15H,1-2H3,(H2,28,30,31,32)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition adenosine kinase activity in rat brain in vitro


J Med Chem 46: 5249-57 (2003)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50135889
PNG
(5-(3-Bromo-phenyl)-6-(4-fluoro-phenyl)-7-(6-morpho...)
Show SMILES Nc1ncnc2nc(-c3ccc(nc3)N3CCOCC3)c(-c3ccc(F)cc3)c(-c3cccc(Br)c3)c12
Show InChI InChI=1S/C28H22BrFN6O/c29-20-3-1-2-18(14-20)23-24(17-4-7-21(30)8-5-17)26(35-28-25(23)27(31)33-16-34-28)19-6-9-22(32-15-19)36-10-12-37-13-11-36/h1-9,14-16H,10-13H2,(H2,31,33,34,35)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition adenosine kinase activity in rat brain in vitro


J Med Chem 46: 5249-57 (2003)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095384
PNG
(5-(3-Bromo-phenyl)-7-(4-dimethylamino-phenyl)-pyri...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(-c2cccc(Br)c2)c2c(N)ncnc2n1
Show InChI InChI=1S/C21H18BrN5/c1-27(2)16-8-6-13(7-9-16)18-11-17(14-4-3-5-15(22)10-14)19-20(23)24-12-25-21(19)26-18/h3-12H,1-2H3,(H2,23,24,25,26)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Adenosine kinase (AK)


J Med Chem 44: 2133-8 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095373
PNG
(5-(2,3-Dichloro-phenyl)-7-(6-morpholin-4-yl-pyridi...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Cl)c3Cl)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H18Cl2N6O/c23-16-3-1-2-14(20(16)24)15-10-17(29-22-19(15)21(25)27-12-28-22)13-4-5-18(26-11-13)30-6-8-31-9-7-30/h1-5,10-12H,6-9H2,(H2,25,27,28,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095384
PNG
(5-(3-Bromo-phenyl)-7-(4-dimethylamino-phenyl)-pyri...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(-c2cccc(Br)c2)c2c(N)ncnc2n1
Show InChI InChI=1S/C21H18BrN5/c1-27(2)16-8-6-13(7-9-16)18-11-17(14-4-3-5-15(22)10-14)19-20(23)24-12-25-21(19)26-18/h3-12H,1-2H3,(H2,23,24,25,26)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50117168
PNG
(CHEMBL121391 | N*5*-(3-Bromo-benzyl)-N*5*-methyl-6...)
Show SMILES CN(Cc1cccc(Br)c1)c1c(N)ncnc1C#Cc1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C23H23BrN6O/c1-29(15-18-3-2-4-19(24)13-18)22-20(27-16-28-23(22)25)7-5-17-6-8-21(26-14-17)30-9-11-31-12-10-30/h2-4,6,8,13-14,16H,9-12,15H2,1H3,(H2,25,27,28)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)


J Med Chem 45: 3639-48 (2002)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50117173
PNG
(5-{[(2-Chloro-benzyl)-methyl-amino]-methyl}-6-(6-m...)
Show SMILES CN(Cc1ccccc1Cl)Cc1c(N)ncnc1C#Cc1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C24H25ClN6O/c1-30(15-19-4-2-3-5-21(19)25)16-20-22(28-17-29-24(20)26)8-6-18-7-9-23(27-14-18)31-10-12-32-13-11-31/h2-5,7,9,14,17H,10-13,15-16H2,1H3,(H2,26,28,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)


J Med Chem 45: 3639-48 (2002)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50117162
PNG
(CHEMBL121415 | N*5*-Methyl-N*5*-(2-methyl-benzyl)-...)
Show SMILES CN(Cc1ccccc1C)c1c(N)ncnc1C#Cc1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C24H26N6O/c1-18-5-3-4-6-20(18)16-29(2)23-21(27-17-28-24(23)25)9-7-19-8-10-22(26-15-19)30-11-13-31-14-12-30/h3-6,8,10,15,17H,11-14,16H2,1-2H3,(H2,25,27,28)
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)


J Med Chem 45: 3639-48 (2002)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50135904
PNG
(7-(4-Dimethylamino-phenyl)-5,6-bis-(4-isopropyl-ph...)
Show SMILES CC(C)c1ccc(cc1)-c1c(nc2ncnc(N)c2c1-c1ccc(cc1)C(C)C)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C33H35N5/c1-20(2)22-7-11-24(12-8-22)28-29(25-13-9-23(10-14-25)21(3)4)31(26-15-17-27(18-16-26)38(5)6)37-33-30(28)32(34)35-19-36-33/h7-21H,1-6H3,(H2,34,35,36,37)
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n/an/a 6.70n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition adenosine kinase activity in rat brain in vitro


J Med Chem 46: 5249-57 (2003)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095358
PNG
(7-(4-Dimethylamino-phenyl)-5-phenyl-pyrido[2,3-d]p...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(-c2ccccc2)c2c(N)ncnc2n1
Show InChI InChI=1S/C21H19N5/c1-26(2)16-10-8-15(9-11-16)18-12-17(14-6-4-3-5-7-14)19-20(22)23-13-24-21(19)25-18/h3-13H,1-2H3,(H2,22,23,24,25)
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n/an/a 7n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Adenosine kinase (AK)


J Med Chem 44: 2133-8 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095358
PNG
(7-(4-Dimethylamino-phenyl)-5-phenyl-pyrido[2,3-d]p...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(-c2ccccc2)c2c(N)ncnc2n1
Show InChI InChI=1S/C21H19N5/c1-26(2)16-10-8-15(9-11-16)18-12-17(14-6-4-3-5-7-14)19-20(22)23-13-24-21(19)25-18/h3-13H,1-2H3,(H2,22,23,24,25)
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n/an/a 7n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095358
PNG
(7-(4-Dimethylamino-phenyl)-5-phenyl-pyrido[2,3-d]p...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(-c2ccccc2)c2c(N)ncnc2n1
Show InChI InChI=1S/C21H19N5/c1-26(2)16-10-8-15(9-11-16)18-12-17(14-6-4-3-5-7-14)19-20(22)23-13-24-21(19)25-18/h3-13H,1-2H3,(H2,22,23,24,25)
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n/an/a 7n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition adenosine kinase activity in rat brain in vitro


J Med Chem 46: 5249-57 (2003)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095372
PNG
(5-Cyclohexyl-7-(4-dimethylamino-phenyl)-pyrido[2,3...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(C2CCCCC2)c2c(N)ncnc2n1
Show InChI InChI=1S/C21H25N5/c1-26(2)16-10-8-15(9-11-16)18-12-17(14-6-4-3-5-7-14)19-20(22)23-13-24-21(19)25-18/h8-14H,3-7H2,1-2H3,(H2,22,23,24,25)
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n/an/a 8n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095372
PNG
(5-Cyclohexyl-7-(4-dimethylamino-phenyl)-pyrido[2,3...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(C2CCCCC2)c2c(N)ncnc2n1
Show InChI InChI=1S/C21H25N5/c1-26(2)16-10-8-15(9-11-16)18-12-17(14-6-4-3-5-7-14)19-20(22)23-13-24-21(19)25-18/h8-14H,3-7H2,1-2H3,(H2,22,23,24,25)
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n/an/a 8.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Adenosine kinase (AK)


J Med Chem 44: 2133-8 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM14491
PNG
(5-(2H-1,3-benzodioxol-5-yl)-6-{2-[4-(dimethylamino...)
Show SMILES CN(C)c1ccc(cc1)C#Cc1ncnc(N)c1-c1ccc2OCOc2c1
Show InChI InChI=1S/C21H18N4O2/c1-25(2)16-7-3-14(4-8-16)5-9-17-20(21(22)24-12-23-17)15-6-10-18-19(11-15)27-13-26-18/h3-4,6-8,10-12H,13H2,1-2H3,(H2,22,23,24)
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n/an/a 9n/an/an/an/a7.523



Abbott Laboratories



Assay Description
ADK activity was monitored by a radiochemical assay, which measures the conversion of radioactive Ado ([U-14C] adenosine or [2-3H] adenosine) to AMP ...


J Med Chem 49: 6726-31 (2006)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095378
PNG
(5-(3-Chloro-phenyl)-7-(6-morpholin-4-yl-pyridin-3-...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Cl)c3)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H19ClN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
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n/an/a 9n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)

More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095364
PNG
(5-(1-Ethyl-propyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES CCC(CC)c1cc(nc2ncnc(N)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C21H26N6O/c1-3-14(4-2)16-11-17(26-21-19(16)20(22)24-13-25-21)15-5-6-18(23-12-15)27-7-9-28-10-8-27/h5-6,11-14H,3-4,7-10H2,1-2H3,(H2,22,24,25,26)
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n/an/a 9n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Bioorg Med Chem Lett 11: 83-6 (2001)

More data for this
Ligand-Target Pair
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