Therapeutic Targets Database
BIDD Pharmainformatics Databases


Target Validation Information
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]
(2-hydroxy-3-phenoxypropyl)(propan-2-yl)amineIC50 = 18000 nM[11]
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]
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]
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]
(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


Welcome to sign our Guestbook.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhu.

Dr. Chen Yuzong
Deputy Director of Center for Computational Science and Engineering
Professor in Department of Pharmacy
National University of Singapore, Singapore

All rights reserved.

Computer-aided Drug Design
About BIDD | Databases | Software | Teaching | Research |  Links

Department of Computational Science | National University of Singapore | Blk S17, 3 Science Drive 2, Singapore 117543