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Compile Data Set for Download or QSAR

Found 741 hits Enz. Inhib. hit(s) with Target = 'Adenosine kinase'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine kinase


(Homo sapiens)
BDBM50090867
PNG
((2R,3S,4R,5R)-2-(aminomethyl)-5-(4-chloro-5-iodo-7...)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(Cl)ncnc12
Show InChI InChI=1S/C11H12ClIN4O3/c12-9-6-4(13)2-17(10(6)16-3-15-9)11-8(19)7(18)5(1-14)20-11/h2-3,5,7-8,11,18-19H,1,14H2/t5-,7-,8-,11-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2883-93 (2000)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090867
PNG
((2R,3S,4R,5R)-2-(aminomethyl)-5-(4-chloro-5-iodo-7...)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(Cl)ncnc12
Show InChI InChI=1S/C11H12ClIN4O3/c12-9-6-4(13)2-17(10(6)16-3-15-9)11-8(19)7(18)5(1-14)20-11/h2-3,5,7-8,11,18-19H,1,14H2/t5-,7-,8-,11-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase activity


Bioorg Med Chem Lett 12: 899-902 (2002)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090843
PNG
((1R,5S)-2-((3R,4aR)-4-Amino-5-bromo-pyrrolo[2,3-d]...)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12
Show InChI InChI=1S/C11H14BrN5O3/c12-4-2-17(10-6(4)9(14)15-3-16-10)11-8(19)7(18)5(1-13)20-11/h2-3,5,7-8,11,18-19H,1,13H2,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2883-93 (2000)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090843
PNG
((1R,5S)-2-((3R,4aR)-4-Amino-5-bromo-pyrrolo[2,3-d]...)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12
Show InChI InChI=1S/C11H14BrN5O3/c12-4-2-17(10-6(4)9(14)15-3-16-10)11-8(19)7(18)5(1-13)20-11/h2-3,5,7-8,11,18-19H,1,13H2,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase activity


Bioorg Med Chem Lett 12: 899-902 (2002)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50178014
PNG
(CHEMBL370164 | N-(4-chlorophenyl)-2-(5-phenyl-7-(5...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(NCC(=O)Nc3ccc(Cl)cc3)ncnc12
Show InChI InChI=1S/C25H24ClN5O4/c1-14-21(33)22(34)25(35-14)31-12-18(15-5-3-2-4-6-15)20-23(28-13-29-24(20)31)27-11-19(32)30-17-9-7-16(26)8-10-17/h2-10,12-14,21-22,25,33-34H,11H2,1H3,(H,30,32)(H,27,28,29)/t14-,21-,22-,25-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50174602
PNG
((4R,5R,6S)-5-[4-(4-Fluoro-phenylamino)-5-phenyl-py...)
Show SMILES O[C@@H]1[C@H](O)C2(CC2)O[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccc(F)cc3)ncnc12
Show InChI InChI=1S/C24H21FN4O3/c25-15-6-8-16(9-7-15)28-21-18-17(14-4-2-1-3-5-14)12-29(22(18)27-13-26-21)23-19(30)20(31)24(32-23)10-11-24/h1-9,12-13,19-20,23,30-31H,10-11H2,(H,26,27,28)/t19-,20+,23-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant adenosine kinase using [14C]-AMP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50201834
PNG
(5-benzo[b]thiophen-2-yl-6-(6-morpholin-4-ylpyridin...)
Show SMILES Nc1ncnc(C#Cc2ccc(nc2)N2CCOCC2)c1-c1cc2ccccc2s1
Show InChI InChI=1S/C23H19N5OS/c24-23-22(20-13-17-3-1-2-4-19(17)30-20)18(26-15-27-23)7-5-16-6-8-21(25-14-16)28-9-11-29-12-10-28/h1-4,6,8,13-15H,9-12H2,(H2,24,26,27)
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n/an/a 0.400n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cytosolic adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50134740
PNG
((1R,4S,5R)-2-Hydroxymethyl-5-(5-phenyl-4-phenylami...)
Show SMILES OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O4/c28-12-17-19(29)20(30)23(31-17)27-11-16(14-7-3-1-4-8-14)18-21(24-13-25-22(18)27)26-15-9-5-2-6-10-15/h1-11,13,17,19-20,23,28-30H,12H2,(H,24,25,26)/t17-,19+,20+,23+/m0/s1
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n/an/a 0.470n/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant adenosine kinase using [14C]-AMP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50134740
PNG
((1R,4S,5R)-2-Hydroxymethyl-5-(5-phenyl-4-phenylami...)
Show SMILES OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O4/c28-12-17-19(29)20(30)23(31-17)27-11-16(14-7-3-1-4-8-14)18-21(24-13-25-22(18)27)26-15-9-5-2-6-10-15/h1-11,13,17,19-20,23,28-30H,12H2,(H,24,25,26)/t17-,19+,20+,23+/m0/s1
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n/an/a 0.470n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090887
PNG
((1R,4S,5R)-2-Methyl-5-(5-phenyl-4-phenylamino-pyrr...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2-14,19-20,23,28-29H,1H3,(H,24,25,26)/t14-,19-,20-,23-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50178015
PNG
(2-(5-phenyl-7-(5-deoxy-beta-D-ribofuranosyl)-pyrro...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(NCC(=O)Nc3ccccc3)ncnc12
Show InChI InChI=1S/C25H25N5O4/c1-15-21(32)22(33)25(34-15)30-13-18(16-8-4-2-5-9-16)20-23(27-14-28-24(20)30)26-12-19(31)29-17-10-6-3-7-11-17/h2-11,13-15,21-22,25,32-33H,12H2,1H3,(H,29,31)(H,26,27,28)/t15-,21-,22-,25-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090887
PNG
((1R,4S,5R)-2-Methyl-5-(5-phenyl-4-phenylamino-pyrr...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2-14,19-20,23,28-29H,1H3,(H,24,25,26)/t14-,19-,20-,23-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50178003
PNG
(CHEMBL370011 | N-cyclopropyl-2-(5-phenyl-7-(5-deox...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(NCC(=S)NC3CC3)ncnc12
Show InChI InChI=1S/C22H25N5O3S/c1-12-18(28)19(29)22(30-12)27-10-15(13-5-3-2-4-6-13)17-20(24-11-25-21(17)27)23-9-16(31)26-14-7-8-14/h2-6,10-12,14,18-19,22,28-29H,7-9H2,1H3,(H,26,31)(H,23,24,25)/t12-,18-,19-,22-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090887
PNG
((1R,4S,5R)-2-Methyl-5-(5-phenyl-4-phenylamino-pyrr...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2-14,19-20,23,28-29H,1H3,(H,24,25,26)/t14-,19-,20-,23-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant adenosine kinase using [14C]-AMP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090887
PNG
((1R,4S,5R)-2-Methyl-5-(5-phenyl-4-phenylamino-pyrr...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2-14,19-20,23,28-29H,1H3,(H,24,25,26)/t14-,19-,20-,23-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Human Recombinant Adenosine Kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090862
PNG
((1R,5S)-2-((3R,4aR)-4-Amino-5-iodo-pyrrolo[2,3-d]p...)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C11H14IN5O3/c12-4-2-17(10-6(4)9(14)15-3-16-10)11-8(19)7(18)5(1-13)20-11/h2-3,5,7-8,11,18-19H,1,13H2,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2883-93 (2000)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090862
PNG
((1R,5S)-2-((3R,4aR)-4-Amino-5-iodo-pyrrolo[2,3-d]p...)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12
Show InChI InChI=1S/C11H14IN5O3/c12-4-2-17(10-6(4)9(14)15-3-16-10)11-8(19)7(18)5(1-13)20-11/h2-3,5,7-8,11,18-19H,1,13H2,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase activity


Bioorg Med Chem Lett 12: 899-902 (2002)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50178007
PNG
(2-(5-phenyl-7-(beta-D-erythrofuranosyl)-pyrrolo[2,...)
Show SMILES O[C@@H]1CO[C@H]([C@@H]1O)n1cc(-c2ccccc2)c2c(NCC(=O)Nc3ccccc3)ncnc12
Show InChI InChI=1S/C24H23N5O4/c30-18-13-33-24(21(18)32)29-12-17(15-7-3-1-4-8-15)20-22(26-14-27-23(20)29)25-11-19(31)28-16-9-5-2-6-10-16/h1-10,12,14,18,21,24,30,32H,11,13H2,(H,28,31)(H,25,26,27)/t18-,21-,24-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50178023
PNG
(2-(5-phenyl-7-(5-deoxy-beta-D-ribofuranosyl)-pyrro...)
Show SMILES CNC(=O)CNc1ncnc2n(cc(-c3ccccc3)c12)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H23N5O4/c1-11-16(27)17(28)20(29-11)25-9-13(12-6-4-3-5-7-12)15-18(22-8-14(26)21-2)23-10-24-19(15)25/h3-7,9-11,16-17,20,27-28H,8H2,1-2H3,(H,21,26)(H,22,23,24)/t11-,16-,17-,20-/m1/s1
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Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50134753
PNG
((1R,4S,5R)-2-Methyl-5-(5-phenyl-4-phenylamino-pyrr...)
Show SMILES C[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2-14,19-20,23,28-29H,1H3,(H,24,25,26)/t14-,19+,20+,23+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50134753
PNG
((1R,4S,5R)-2-Methyl-5-(5-phenyl-4-phenylamino-pyrr...)
Show SMILES C[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2-14,19-20,23,28-29H,1H3,(H,24,25,26)/t14-,19+,20+,23+/m0/s1
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Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant adenosine kinase using [14C]-AMP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090883
PNG
((1R,4S,5R)-2-Hydroxymethyl-5-(5-phenyl-4-phenylami...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O4/c28-12-17-19(29)20(30)23(31-17)27-11-16(14-7-3-1-4-8-14)18-21(24-13-25-22(18)27)26-15-9-5-2-6-10-15/h1-11,13,17,19-20,23,28-30H,12H2,(H,24,25,26)/t17-,19-,20-,23-/m1/s1
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Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090883
PNG
((1R,4S,5R)-2-Hydroxymethyl-5-(5-phenyl-4-phenylami...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O4/c28-12-17-19(29)20(30)23(31-17)27-11-16(14-7-3-1-4-8-14)18-21(24-13-25-22(18)27)26-15-9-5-2-6-10-15/h1-11,13,17,19-20,23,28-30H,12H2,(H,24,25,26)/t17-,19-,20-,23-/m1/s1
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Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant adenosine kinase using [14C]-AMP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50178018
PNG
(2-(3-phenyl-1-(beta-D-ribofuranosyl)-pyrazolo[3,4-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1nc(-c2ccccc2)c2c(NCC(=O)Nc3ccccc3)ncnc12
Show InChI InChI=1S/C24H24N6O5/c31-12-16-20(33)21(34)24(35-16)30-23-18(19(29-30)14-7-3-1-4-8-14)22(26-13-27-23)25-11-17(32)28-15-9-5-2-6-10-15/h1-10,13,16,20-21,24,31,33-34H,11-12H2,(H,28,32)(H,25,26,27)/t16-,20-,21-,24-/m1/s1
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Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50143581
PNG
(7-[4-(4-Fluoro-benzyl)-[1,4]diazepan-1-yl]-2-pheny...)
Show SMILES Fc1ccc(CN2CCCN(CC2)c2ncnc3oc(nc23)-c2ccccc2)cc1
Show InChI InChI=1S/C23H22FN5O/c24-19-9-7-17(8-10-19)15-28-11-4-12-29(14-13-28)21-20-23(26-16-25-21)30-22(27-20)18-5-2-1-3-6-18/h1-3,5-10,16H,4,11-15H2
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BAYER AG

Curated by ChEMBL


Assay Description
Inhibitory activity against human adenosine kinase expressed in E. coli


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090881
PNG
((2R,3R,4S,5R)-2-(6-Bromo-5-phenyl-4-phenylamino-py...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(Br)c(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H21BrN4O3/c1-13-18(29)19(30)23(31-13)28-20(24)16(14-8-4-2-5-9-14)17-21(25-12-26-22(17)28)27-15-10-6-3-7-11-15/h2-13,18-19,23,29-30H,1H3,(H,25,26,27)/t13-,18-,19-,23-/m1/s1
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Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Human Recombinant Adenosine Kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50143575
PNG
(7-(1-Benzyl-hexahydro-pyrrolo[3,4-b]pyrrol-5-yl)-2...)
Show SMILES C(N1CCC2CN(CC12)c1ncnc2oc(nc12)-c1ccncc1)c1ccccc1
Show InChI InChI=1S/C23H22N6O/c1-2-4-16(5-3-1)12-28-11-8-18-13-29(14-19(18)28)21-20-23(26-15-25-21)30-22(27-20)17-6-9-24-10-7-17/h1-7,9-10,15,18-19H,8,11-14H2
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BAYER AG

Curated by ChEMBL


Assay Description
Inhibitory activity against human adenosine kinase expressed in E. coli


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50201865
PNG
(1-(4-{5-[6-amino-5-(4-chlorophenyl)pyrimidin-4-yle...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(cn1)C#Cc1ncnc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClN6O/c1-16(31)29-10-12-30(13-11-29)21-9-3-17(14-26-21)2-8-20-22(23(25)28-15-27-20)18-4-6-19(24)7-5-18/h3-7,9,14-15H,10-13H2,1H3,(H2,25,27,28)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cytosolic adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50174603
PNG
((1R,2R,3R)-2-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl...)
Show SMILES Cc1ccccc1-c1cn([C@@H]2OC[C@@H](O)[C@H]2O)c2ncnc(Nc3ccc4OCCOc4c3)c12
Show InChI InChI=1S/C25H24N4O5/c1-14-4-2-3-5-16(14)17-11-29(25-22(31)18(30)12-34-25)24-21(17)23(26-13-27-24)28-15-6-7-19-20(10-15)33-9-8-32-19/h2-7,10-11,13,18,22,25,30-31H,8-9,12H2,1H3,(H,26,27,28)/t18-,22-,25-/m1/s1
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Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant adenosine kinase using [14C]-AMP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090881
PNG
((2R,3R,4S,5R)-2-(6-Bromo-5-phenyl-4-phenylamino-py...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(Br)c(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H21BrN4O3/c1-13-18(29)19(30)23(31-13)28-20(24)16(14-8-4-2-5-9-14)17-21(25-12-26-22(17)28)27-15-10-6-3-7-11-15/h2-13,18-19,23,29-30H,1H3,(H,25,26,27)/t13-,18-,19-,23-/m1/s1
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Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50143574
PNG
(7-((4aS,7aS)-6-Benzyl-octahydro-pyrrolo[3,4-b]pyri...)
Show SMILES C(N1C[C@@H]2CCCN([C@@H]2C1)c1ncnc2oc(nc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H25N5O/c1-3-8-18(9-4-1)14-29-15-20-12-7-13-30(21(20)16-29)23-22-25(27-17-26-23)31-24(28-22)19-10-5-2-6-11-19/h1-6,8-11,17,20-21H,7,12-16H2/t20-,21+/m0/s1
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BAYER AG

Curated by ChEMBL


Assay Description
Inhibitory activity against human adenosine kinase expressed in E. coli


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50178027
PNG
(CHEMBL438449 | N-cyclopentyl-2-(5-phenyl-7-(5-deox...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(NCC(=O)NC3CCCC3)ncnc12
Show InChI InChI=1S/C24H29N5O4/c1-14-20(31)21(32)24(33-14)29-12-17(15-7-3-2-4-8-15)19-22(26-13-27-23(19)29)25-11-18(30)28-16-9-5-6-10-16/h2-4,7-8,12-14,16,20-21,24,31-32H,5-6,9-11H2,1H3,(H,28,30)(H,25,26,27)/t14-,20-,21-,24-/m1/s1
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Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090880
PNG
(4-[7-(3,4-Dihydroxy-5-methyl-tetrahydro-furan-2-yl...)
Show SMILES COc1ccc(cc1)-c1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c2ncnc(Nc3ccc(cc3)C#N)c12
Show InChI InChI=1S/C25H23N5O4/c1-14-21(31)22(32)25(34-14)30-12-19(16-5-9-18(33-2)10-6-16)20-23(27-13-28-24(20)30)29-17-7-3-15(11-26)4-8-17/h3-10,12-14,21-22,25,31-32H,1-2H3,(H,27,28,29)/t14-,21-,22-,25-/m1/s1
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Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50201814
PNG
(5-benzofuran-2-yl-6-(6-morpholin-4-ylpyridin-3-yle...)
Show SMILES Nc1ncnc(C#Cc2ccc(nc2)N2CCOCC2)c1-c1cc2ccccc2o1
Show InChI InChI=1S/C23H19N5O2/c24-23-22(20-13-17-3-1-2-4-19(17)30-20)18(26-15-27-23)7-5-16-6-8-21(25-14-16)28-9-11-29-12-10-28/h1-4,6,8,13-15H,9-12H2,(H2,24,26,27)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cytosolic adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50201825
PNG
(5-(4-chlorophenyl)-6-{6-[(2-methoxyethyl)methylami...)
Show SMILES COCCN(C)c1ccc(cn1)C#Cc1ncnc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H20ClN5O/c1-27(11-12-28-2)19-10-4-15(13-24-19)3-9-18-20(21(23)26-14-25-18)16-5-7-17(22)8-6-16/h4-8,10,13-14H,11-12H2,1-2H3,(H2,23,25,26)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cytosolic adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090874
PNG
(2-[4-(4-Hydroxy-phenylamino)-5-phenyl-pyrrolo[2,3-...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccc(O)cc3)ncnc12
Show InChI InChI=1S/C23H22N4O4/c1-13-19(29)20(30)23(31-13)27-11-17(14-5-3-2-4-6-14)18-21(24-12-25-22(18)27)26-15-7-9-16(28)10-8-15/h2-13,19-20,23,28-30H,1H3,(H,24,25,26)/t13-,19-,20-,23-/m1/s1
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Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090875
PNG
(2-[5-(4-Chloro-phenyl)-4-phenylamino-pyrrolo[2,3-d...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccc(Cl)cc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H21ClN4O3/c1-13-19(29)20(30)23(31-13)28-11-17(14-7-9-15(24)10-8-14)18-21(25-12-26-22(18)28)27-16-5-3-2-4-6-16/h2-13,19-20,23,29-30H,1H3,(H,25,26,27)/t13-,19-,20-,23-/m1/s1
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Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50178013
PNG
(CHEMBL372796 | N1-cyclopropyl-N2-(5-phenyl-7-(5-de...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(NC(=O)C(=O)NC3CC3)ncnc12
Show InChI InChI=1S/C22H23N5O5/c1-11-16(28)17(29)22(32-11)27-9-14(12-5-3-2-4-6-12)15-18(23-10-24-19(15)27)26-21(31)20(30)25-13-7-8-13/h2-6,9-11,13,16-17,22,28-29H,7-8H2,1H3,(H,25,30)(H,23,24,26,31)/t11-,16-,17-,22-/m1/s1
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Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50178019
PNG
(CHEMBL370654 | N-cyclobutyl-2-(5-phenyl-7-(5-deoxy...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(NCC(=O)NC3CCC3)ncnc12
Show InChI InChI=1S/C23H27N5O4/c1-13-19(30)20(31)23(32-13)28-11-16(14-6-3-2-4-7-14)18-21(25-12-26-22(18)28)24-10-17(29)27-15-8-5-9-15/h2-4,6-7,11-13,15,19-20,23,30-31H,5,8-10H2,1H3,(H,27,29)(H,24,25,26)/t13-,19-,20-,23-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50102928
PNG
(5-(3-Bromo-phenyl)-7-(6-thiomorpholin-4-yl-pyridin...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCSCC1
Show InChI InChI=1S/C22H19BrN6S/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 1.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of enzyme


Bioorg Med Chem Lett 11: 2071-4 (2001)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
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 1.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of enzyme


Bioorg Med Chem Lett 11: 2071-4 (2001)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50102925
PNG
(5-(3-Bromo-phenyl)-7-[6-(1,4-dioxa-8-aza-spiro[4.5...)
Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCC2(CC1)OCCO2
Show InChI InChI=1S/C25H23BrN6O2/c26-18-3-1-2-16(12-18)19-13-20(31-24-22(19)23(27)29-15-30-24)17-4-5-21(28-14-17)32-8-6-25(7-9-32)33-10-11-34-25/h1-5,12-15H,6-11H2,(H2,27,29,30,31)
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n/an/a 1.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of enzyme


Bioorg Med Chem Lett 11: 2071-4 (2001)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090901
PNG
(2-Methyl-5-(5-phenyl-4-p-tolylamino-pyrrolo[2,3-d]...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccc(C)cc3)ncnc12
Show InChI InChI=1S/C24H24N4O3/c1-14-8-10-17(11-9-14)27-22-19-18(16-6-4-3-5-7-16)12-28(23(19)26-13-25-22)24-21(30)20(29)15(2)31-24/h3-13,15,20-21,24,29-30H,1-2H3,(H,25,26,27)/t15-,20-,21-,24-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
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 1.5n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50134756
PNG
((2S,3S,4R,5R)-2-[4-(4-Fluoro-phenylamino)-5-phenyl...)
Show SMILES OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccc(F)cc3)ncnc12
Show InChI InChI=1S/C23H21FN4O4/c24-14-6-8-15(9-7-14)27-21-18-16(13-4-2-1-3-5-13)10-28(22(18)26-12-25-21)23-20(31)19(30)17(11-29)32-23/h1-10,12,17,19-20,23,29-31H,11H2,(H,25,26,27)/t17-,19+,20+,23+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50143592
PNG
(7-((3aS,6aS)-1-Benzyl-hexahydro-pyrrolo[3,4-b]pyrr...)
Show SMILES C(N1CC[C@H]2CN(C[C@@H]12)c1ncnc2oc(nc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H23N5O/c1-3-7-17(8-4-1)13-28-12-11-19-14-29(15-20(19)28)22-21-24(26-16-25-22)30-23(27-21)18-9-5-2-6-10-18/h1-10,16,19-20H,11-15H2/t19-,20+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



BAYER AG

Curated by ChEMBL


Assay Description
Inhibitory activity against human adenosine kinase expressed in E. coli


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
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 1.5n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50090900
PNG
(2-Azidomethyl-5-(5-phenyl-4-phenylamino-pyrrolo[2,...)
Show SMILES O[C@@H]1[C@@H](CN=[N+]=[N-])O[C@H]([C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H21N7O3/c24-29-27-11-17-19(31)20(32)23(33-17)30-12-16(14-7-3-1-4-8-14)18-21(25-13-26-22(18)30)28-15-9-5-2-6-10-15/h1-10,12-13,17,19-20,23,31-32H,11H2,(H,25,26,28)/t17-,19-,20-,23-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human adenosine kinase


J Med Chem 43: 2894-905 (2000)

More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
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



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against adenosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
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
Tested for inhibitory activity against AK in an in vitro cell-free enzyme assay


J Med Chem 43: 4781-6 (2000)

More data for this
Ligand-Target Pair
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