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PubMed code 19821575

Compile data set for download or QSAR
Found 47 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
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
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 0.00130n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of beta2 adrenergic receptor


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50175387
PNG
((R)-2-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)pr...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
Show InChI InChI=1S/C24H26N2O2/c1-24(2,14-18-11-12-19-7-3-4-8-20(19)13-18)26-16-22(27)17-28-23-10-6-5-9-21(23)15-25/h3-13,22,26-27H,14,16-17H2,1-2H3/t22-/m1/s1
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n/an/a 0.00200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50175387
PNG
((R)-2-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)pr...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
Show InChI InChI=1S/C24H26N2O2/c1-24(2,14-18-11-12-19-7-3-4-8-20(19)13-18)26-16-22(27)17-28-23-10-6-5-9-21(23)15-25/h3-13,22,26-27H,14,16-17H2,1-2H3/t22-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in h...


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in h...


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50175387
PNG
((R)-2-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)pr...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
Show InChI InChI=1S/C24H26N2O2/c1-24(2,14-18-11-12-19-7-3-4-8-20(19)13-18)26-16-22(27)17-28-23-10-6-5-9-21(23)15-25/h3-13,22,26-27H,14,16-17H2,1-2H3/t22-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50378146
PNG
(CHEMBL1204009)
Show SMILES CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(c1)C#N |r|
Show InChI InChI=1S/C29H34N2O4/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3/t26-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in h...


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50175387
PNG
((R)-2-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)pr...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
Show InChI InChI=1S/C24H26N2O2/c1-24(2,14-18-11-12-19-7-3-4-8-20(19)13-18)26-16-22(27)17-28-23-10-6-5-9-21(23)15-25/h3-13,22,26-27H,14,16-17H2,1-2H3/t22-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50175387
PNG
((R)-2-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)pr...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
Show InChI InChI=1S/C24H26N2O2/c1-24(2,14-18-11-12-19-7-3-4-8-20(19)13-18)26-16-22(27)17-28-23-10-6-5-9-21(23)15-25/h3-13,22,26-27H,14,16-17H2,1-2H3/t22-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells assessed as inhibition of intracellular calcium release by FLIPR assay


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50299546
PNG
(3-{3-Cyano-4-[((2R)-3-{[1,1-dimethyl-2-(2-naphthal...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1C#N |r|
Show InChI InChI=1S/C27H30N2O4/c1-27(2,15-20-7-10-21-5-3-4-6-22(21)14-20)29-17-24(30)18-33-25-11-8-19(9-12-26(31)32)13-23(25)16-28/h3-8,10-11,13-14,24,29-30H,9,12,15,17-18H2,1-2H3,(H,31,32)/t24-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in h...


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50299546
PNG
(3-{3-Cyano-4-[((2R)-3-{[1,1-dimethyl-2-(2-naphthal...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1C#N |r|
Show InChI InChI=1S/C27H30N2O4/c1-27(2,15-20-7-10-21-5-3-4-6-22(21)14-20)29-17-24(30)18-33-25-11-8-19(9-12-26(31)32)13-23(25)16-28/h3-8,10-11,13-14,24,29-30H,9,12,15,17-18H2,1-2H3,(H,31,32)/t24-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50378146
PNG
(CHEMBL1204009)
Show SMILES CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(c1)C#N |r|
Show InChI InChI=1S/C29H34N2O4/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3/t26-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells assessed as inhibition of intracellular calcium release by FLIPR assay


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50378146
PNG
(CHEMBL1204009)
Show SMILES CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(c1)C#N |r|
Show InChI InChI=1S/C29H34N2O4/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3/t26-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells assessed as inhibition of intracellular calcium release by FLIPR assay


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50378146
PNG
(CHEMBL1204009)
Show SMILES CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(c1)C#N |r|
Show InChI InChI=1S/C29H34N2O4/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3/t26-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50299545
PNG
(3-{4-[((2R)-3-{[1,1-Dimethyl-2-(2-naphthalenyl)eth...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C26H31NO4/c1-26(2,16-20-7-11-21-5-3-4-6-22(21)15-20)27-17-23(28)18-31-24-12-8-19(9-13-24)10-14-25(29)30/h3-9,11-13,15,23,27-28H,10,14,16-18H2,1-2H3,(H,29,30)/t23-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50378146
PNG
(CHEMBL1204009)
Show SMILES CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(c1)C#N |r|
Show InChI InChI=1S/C29H34N2O4/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3/t26-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50175387
PNG
((R)-2-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)pr...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
Show InChI InChI=1S/C24H26N2O2/c1-24(2,14-18-11-12-19-7-3-4-8-20(19)13-18)26-16-22(27)17-28-23-10-6-5-9-21(23)15-25/h3-13,22,26-27H,14,16-17H2,1-2H3/t22-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50299546
PNG
(3-{3-Cyano-4-[((2R)-3-{[1,1-dimethyl-2-(2-naphthal...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1C#N |r|
Show InChI InChI=1S/C27H30N2O4/c1-27(2,15-20-7-10-21-5-3-4-6-22(21)14-20)29-17-24(30)18-33-25-11-8-19(9-12-26(31)32)13-23(25)16-28/h3-8,10-11,13-14,24,29-30H,9,12,15,17-18H2,1-2H3,(H,31,32)/t24-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells assessed as inhibition of intracellular calcium release by FLIPR assay


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50378146
PNG
(CHEMBL1204009)
Show SMILES CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(c1)C#N |r|
Show InChI InChI=1S/C29H34N2O4/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3/t26-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50299546
PNG
(3-{3-Cyano-4-[((2R)-3-{[1,1-dimethyl-2-(2-naphthal...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1C#N |r|
Show InChI InChI=1S/C27H30N2O4/c1-27(2,15-20-7-10-21-5-3-4-6-22(21)14-20)29-17-24(30)18-33-25-11-8-19(9-12-26(31)32)13-23(25)16-28/h3-8,10-11,13-14,24,29-30H,9,12,15,17-18H2,1-2H3,(H,31,32)/t24-/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50378146
PNG
(CHEMBL1204009)
Show SMILES CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(c1)C#N |r|
Show InChI InChI=1S/C29H34N2O4/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3/t26-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50175387
PNG
((R)-2-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)pr...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
Show InChI InChI=1S/C24H26N2O2/c1-24(2,14-18-11-12-19-7-3-4-8-20(19)13-18)26-16-22(27)17-28-23-10-6-5-9-21(23)15-25/h3-13,22,26-27H,14,16-17H2,1-2H3/t22-/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50299545
PNG
(3-{4-[((2R)-3-{[1,1-Dimethyl-2-(2-naphthalenyl)eth...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C26H31NO4/c1-26(2,16-20-7-11-21-5-3-4-6-22(21)15-20)27-17-23(28)18-31-24-12-8-19(9-13-24)10-14-25(29)30/h3-9,11-13,15,23,27-28H,10,14,16-18H2,1-2H3,(H,29,30)/t23-/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of beta2 adrenergic receptor


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50299545
PNG
(3-{4-[((2R)-3-{[1,1-Dimethyl-2-(2-naphthalenyl)eth...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C26H31NO4/c1-26(2,16-20-7-11-21-5-3-4-6-22(21)15-20)27-17-23(28)18-31-24-12-8-19(9-13-24)10-14-25(29)30/h3-9,11-13,15,23,27-28H,10,14,16-18H2,1-2H3,(H,29,30)/t23-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in h...


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50299546
PNG
(3-{3-Cyano-4-[((2R)-3-{[1,1-dimethyl-2-(2-naphthal...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1C#N |r|
Show InChI InChI=1S/C27H30N2O4/c1-27(2,15-20-7-10-21-5-3-4-6-22(21)14-20)29-17-24(30)18-33-25-11-8-19(9-12-26(31)32)13-23(25)16-28/h3-8,10-11,13-14,24,29-30H,9,12,15,17-18H2,1-2H3,(H,31,32)/t24-/m1/s1
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n/an/a 5.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells assessed as inhibition of intracellular calcium release by FLIPR assay


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50378146
PNG
(CHEMBL1204009)
Show SMILES CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(c1)C#N |r|
Show InChI InChI=1S/C29H34N2O4/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3/t26-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of beta2 adrenergic receptor


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50299545
PNG
(3-{4-[((2R)-3-{[1,1-Dimethyl-2-(2-naphthalenyl)eth...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C26H31NO4/c1-26(2,16-20-7-11-21-5-3-4-6-22(21)15-20)27-17-23(28)18-31-24-12-8-19(9-13-24)10-14-25(29)30/h3-9,11-13,15,23,27-28H,10,14,16-18H2,1-2H3,(H,29,30)/t23-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50299545
PNG
(3-{4-[((2R)-3-{[1,1-Dimethyl-2-(2-naphthalenyl)eth...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C26H31NO4/c1-26(2,16-20-7-11-21-5-3-4-6-22(21)15-20)27-17-23(28)18-31-24-12-8-19(9-13-24)10-14-25(29)30/h3-9,11-13,15,23,27-28H,10,14,16-18H2,1-2H3,(H,29,30)/t23-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in h...


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50299545
PNG
(3-{4-[((2R)-3-{[1,1-Dimethyl-2-(2-naphthalenyl)eth...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C26H31NO4/c1-26(2,16-20-7-11-21-5-3-4-6-22(21)15-20)27-17-23(28)18-31-24-12-8-19(9-13-24)10-14-25(29)30/h3-9,11-13,15,23,27-28H,10,14,16-18H2,1-2H3,(H,29,30)/t23-/m1/s1
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n/an/a>30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of beta2 adrenergic receptor


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50299546
PNG
(3-{3-Cyano-4-[((2R)-3-{[1,1-dimethyl-2-(2-naphthal...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1C#N |r|
Show InChI InChI=1S/C27H30N2O4/c1-27(2,15-20-7-10-21-5-3-4-6-22(21)14-20)29-17-24(30)18-33-25-11-8-19(9-12-26(31)32)13-23(25)16-28/h3-8,10-11,13-14,24,29-30H,9,12,15,17-18H2,1-2H3,(H,31,32)/t24-/m1/s1
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n/an/a>30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of beta2 adrenergic receptor


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in h...


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50299546
PNG
(3-{3-Cyano-4-[((2R)-3-{[1,1-dimethyl-2-(2-naphthal...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1C#N |r|
Show InChI InChI=1S/C27H30N2O4/c1-27(2,15-20-7-10-21-5-3-4-6-22(21)14-20)29-17-24(30)18-33-25-11-8-19(9-12-26(31)32)13-23(25)16-28/h3-8,10-11,13-14,24,29-30H,9,12,15,17-18H2,1-2H3,(H,31,32)/t24-/m1/s1
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n/an/a 33n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50299545
PNG
(3-{4-[((2R)-3-{[1,1-Dimethyl-2-(2-naphthalenyl)eth...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C26H31NO4/c1-26(2,16-20-7-11-21-5-3-4-6-22(21)15-20)27-17-23(28)18-31-24-12-8-19(9-13-24)10-14-25(29)30/h3-9,11-13,15,23,27-28H,10,14,16-18H2,1-2H3,(H,29,30)/t23-/m1/s1
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n/an/a 39n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50299546
PNG
(3-{3-Cyano-4-[((2R)-3-{[1,1-dimethyl-2-(2-naphthal...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1C#N |r|
Show InChI InChI=1S/C27H30N2O4/c1-27(2,15-20-7-10-21-5-3-4-6-22(21)14-20)29-17-24(30)18-33-25-11-8-19(9-12-26(31)32)13-23(25)16-28/h3-8,10-11,13-14,24,29-30H,9,12,15,17-18H2,1-2H3,(H,31,32)/t24-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50299545
PNG
(3-{4-[((2R)-3-{[1,1-Dimethyl-2-(2-naphthalenyl)eth...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C26H31NO4/c1-26(2,16-20-7-11-21-5-3-4-6-22(21)15-20)27-17-23(28)18-31-24-12-8-19(9-13-24)10-14-25(29)30/h3-9,11-13,15,23,27-28H,10,14,16-18H2,1-2H3,(H,29,30)/t23-/m1/s1
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n/an/a 52n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%