Therapeutic Targets Database
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Target Validation Information
TTD IDTTDS00475
Target NameCytochrome P450 2D6    
Type of TargetSuccessful target    
Drug Potency against Target2-Hexyloxy-5-imidazol-1-yl-pyridineIC50 = 1000 nM[1]
4-methylaminomethyl-7-methoxycoumarinIC50 = 10000 nM[2]
2-(4-Imidazol-1-yl-phenoxymethyl)-pyridineIC50 = 1040 nM[1]
4-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridineIC50 = 1040 nM[1]
1H-1,2,3-benzotriazol-1-amineIC50 = 10500 nM[3]
3-(6-Methoxynaphthalen-2-yl)pyridin-4-amineIC50 = 11100 nM[4]
GSK-1070916IC50 = 12000 nM[5]
GB-12819IC50 = 1210 nM[6]
Bis-(5-pyridin-3-yl-thiophen-2-ylmethyl)-amineIC50 = 12900 nM[7]
3-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridineIC50 = 1300 nM[1]
Methyl-(5-pyridin-3-yl-thiophen-2-yl)-amineIC50 = 14400 nM[7]
BS 7581IC50 = 150 nM[6]
2-Fluoro-4-[5-(3-hydroxyphenyl)-2-thienyl]phenolIC50 = 1500 nM[8]
4-[5-(3-Hydroxyphenyl)-3-thienyl]-2-methylphenolIC50 = 1500 nM[8]
4-[5-(3-Hydroxyphenyl)-2-thienyl)-2-methyl]phenolIC50 = 1500 nM[8]
GBR-12289IC50 = 15000 nM[6]
BMS-694153IC50 = 1600 nM[9]
DIHYDROCUBEBINIC50 = 17500 nM[10]
(2-hydroxy-3-phenoxypropyl)(propan-2-yl)amineIC50 = 18000 nM[11]
QUINIDINE SULFATEIC50 = 20 nM[6]
1,5-bis(4-hydroxyphenyl)penta-1,4-dien-3-oneIC50 = 2000 nM[12]
GBR 12530IC50 = 210 nM[6]
ICI-199441IC50 = 26 nM[13]
BS 9106IC50 = 260 nM[6]
1-(3,4-DICHLOROPHENYL)-6-(METHOXYMETHYL)-3-AZABICYCLO[4.1.0]HEPTANE (ENANTIOMERIC MIX)IC50 = 3000 nM[14]
6-(3,4-DICHLOROPHENYL)-1-[1-(METHYLOXY)-3-BUTEN-1-YL]-3-AZABICYCLO[4.1.0]HEPTANE (DIASTEREOMERIC MIX)IC50 = 3000 nM[14]
GSK-369796IC50 = 3000 nM[15]
desethyl isoquineIC50 = 3400 nM[15]
4-[2-(4-Imidazol-1-yl-phenoxy)-ethyl]-morpholineIC50 = 399 nM[1]
GNF-PF-2094IC50 = 4200 nM[16]
4-(Spiro[chromene-2,4'-piperidine]-4-yl)benzamideIC50 = 440 nM[17]
1-(4-Butoxy-phenyl)-1H-imidazoleIC50 = 460 nM[1]
kaempferol-3-O-methyl etherIC50 = 4630 nM[18]
4-(3-Phenylethynyl-benzyl)-1H-imidazoleIC50 = 488 nM[19]
BUCINDOLOLIC50 = 50 nM[11]
BS 7840IC50 = 60 nM[6]
Go-Y022IC50 = 600 nM[12]
2-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridineIC50 = 620 nM[1]
DESETHYL AMODIAQUINEIC50 = 6400 nM[15]
4-(3-Pent-1-ynyl-benzyl)-1H-imidazoleIC50 = 644 nM[19]
2-(2-(4-tert-Butylphenylthio)ethyl)-1H-imidazoleIC50 = 680 nM[20]
ISOQUINEIC50 = 7000 nM[15]
1-(METHOXYMETHYL)-6-(NAPHTHALEN-2-YL)-3-AZABICYCLO[4.1.0]HEPTANE (ENANTIOMERIC MIX)IC50 = 8000 nM[14]
(5-phenylfuran-2-yl)methanamineKi = 14800 nM[21]
ProdipineKi = 4.8 nM[22]
(5-(pyridin-3-yl)furan-2-yl)methanamineKi = 5700 nM[21]
(5-pyridin-3-yl-furan-2-yl)methanethiolKi = 700 nM[21]
GNF-PF-5411Ki = 7500 nM[22]
GNF-PF-4292Ki = 8000 nM[22]
Ref 1Bioorg Med Chem Lett. 2004 Jan 19;14(2):333-6.Imidazole derivatives as new potent and selective 20-HETE synthase inhibitors. To Reference
Ref 2J Med Chem. 2010 Oct 14;53(19):7129-39.Exploration of the amine terminus in a novel series of 1,2,4-triazolo-3-yl-azabicyclo[3.1.0]hexanes as selective dopamine D3 receptor antagonists. To Reference
Ref 3Bioorg Med Chem Lett. 2001 Dec 3;11(23):2993-5.Discovery of a N'-hydroxyphenylformamidine derivative HET0016 as a potent and selective 20-HETE synthase inhibitor. To Reference
Ref 4J Med Chem. 2008 Aug 28;51(16):5064-74. Epub 2008 Aug 1.Overcoming undesirable CYP1A2 inhibition of pyridylnaphthalene-type aldosterone synthase inhibitors: influence of heteroaryl derivatization on potency and selectivity. To Reference
Ref 5J Med Chem. 2010 May 27;53(10):3973-4001.Discovery of GSK1070916, a potent and selective inhibitor of Aurora B/C kinase. To Reference
Ref 6J Med Chem. 2006 Apr 20;49(8):2417-30.Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking. To Reference
Ref 7J Med Chem. 2005 Jan 13;48(1):224-39.5-substituted, 6-substituted, and unsubstituted 3-heteroaromatic pyridine analogues of nicotine as selective inhibitors of cytochrome P-450 2A6. To Reference
Ref 8J Med Chem. 2009 Nov 12;52(21):6724-43.New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1) inhibitory activity and selectivity. To Reference
Ref 9J Med Chem. 2008 Aug 28;51(16):4858-61. Epub 2008 Jul 30.Discovery of (R)-4-(8-fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-yl)-N-(3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-(piperidin-1-yl)piperidin-1-yl)propan-2-yl)piperidine-1-carboxamide (BMS-694153): a potent antagonist of the human calcitonin gene-related peptide receptor for migraine with rapid and efficient intranasal exposure. To Reference
Ref 10J Nat Prod. 2005 Jan;68(1):64-8.Potent CYP3A4 inhibitory constituents of Piper cubeba. To Reference
Ref 11Bioorg Med Chem Lett. 2005 Sep 1;15(17):3816-20.A 3D-QSAR model for CYP2D6 inhibition in the aryloxypropanolamine series. To Reference
Ref 12Eur J Med Chem. 2008 Aug;43(8):1621-31. Epub 2007 Nov 17.Structure-activity relationships for the inhibition of recombinant human cytochromes P450 by curcumin analogues. To Reference
Ref 13Bioorg Med Chem Lett. 2005 May 16;15(10):2647-52.Arylacetamide kappa opioid receptor agonists with reduced cytochrome P450 2D6 inhibitory activity. To Reference
Ref 14J Med Chem. 2010 Jul 8;53(13):4989-5001.6-(3,4-dichlorophenyl)-1-[(methyloxy)methyl]-3-azabicyclo[4.1.0]heptane: a new potent and selective triple reuptake inhibitor. To Reference
Ref 15J Med Chem. 2009 Mar 12;52(5):1408-15.Candidate selection and preclinical evaluation of N-tert-butyl isoquine (GSK369796), an affordable and effective 4-aminoquinoline antimalarial for the 21st century. To Reference
Ref 16Bioorg Med Chem Lett. 2010 Jan 1;20(1):228-31. Epub 2009 Oct 31.Synthesis and antiplasmodial activity of novel 2,4-diaminopyrimidines. To Reference
Ref 17J Med Chem. 2009 Sep 24;52(18):5685-702.Spirocyclic delta opioid receptor agonists for the treatment of pain: discovery of N,N-diethyl-3-hydroxy-4-(spiro[chromene-2,4'-piperidine]-4-yl) benzamide (ADL5747). To Reference
Ref 18J Nat Prod. 2004 Jul;67(7):1079-83.Sesquiterpenes and flavonol glycosides from Zingiber aromaticum and their CYP3A4 and CYP2D6 inhibitory activities. To Reference
Ref 19J Med Chem. 2008 May 22;51(10):2944-53. Epub 2008 Apr 24.4-benzyl-1H-imidazoles with oxazoline termini as histamine H3 receptor agonists. To Reference
Ref 20J Med Chem. 2010 May 13;53(9):3840-4.Role of hydrophobic substituents on the terminal nitrogen of histamine in receptor binding and agonist activity: development of an orally active histamine type 3 receptor agonist and evaluation of its antistress activity in mice. To Reference
Ref 21J Med Chem. 2006 Nov 30;49(24):6987-7001.Synthetic inhibitors of cytochrome P-450 2A6: inhibitory activity, difference spectra, mechanism of inhibition, and protein cocrystallization. To Reference
Ref 22J Med Chem. 1993 Apr 30;36(9):1136-45.Development of a pharmacophore for inhibition of human liver cytochrome P-450 2D6: molecular modeling and inhibition studies. To Reference



 

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Professor in Department of Pharmacy
National University of Singapore, Singapore


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