Details of the Drug-Related molecule(s) Interaction Atlas

General Information of Drug (ID: DMKVF5Q)

• Drug Name: TCPOBOP Drug Info
• Synonyms: tcpobop; 76150-91-9; 1,4-Bis[2-(3,5-dichloropyridyloxy)]benzene; 1,4-BDPOB; CCRIS 3521; 2,2'-[1,4-phenylenebis(oxy)]bis(3,5-dichloropyridine); 1,4-Bis(2-(3,5-dichloropyridyloxy))benzene; 3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOXY}PYRIDINE; MLS000532100; 2,2'-[benzene-1,4-diylbis(oxy)]bis(3,5-dichloropyridine); 1,4-Bis-[2-(3,5-dichloropyridyloxy)]benzene; 1,4-bis((3,5-dichloropyridin-2-yl)oxy)benzene; Pyridine,2,2'-[1,4-phenylenebis(oxy)]bis[3,5-dichloro-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Cross-matching ID:
  PubChem CID: 5382
  CAS Number: CAS 76150-91-9
  TTD Drug ID: DMKVF5Q

Molecule-Related Drug Atlas

Drug(s) Targeting Orphan nuclear receptor NR1I3 (NR1I3)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Meclizine	DMS7T13	Dizziness	MB48	Approved	[6]
(5BETA)-PREGNANE-3,20-DIONE	DMVQ6RN	Discovery agent	N.A.	Investigative	[7]
CITCO	DM0N634	Discovery agent	N.A.	Investigative	[8]
androstenol	DM7RXQ6	Discovery agent	N.A.	Investigative	[9]
androstanol	DMPXF5I	Discovery agent	N.A.	Investigative	[9]

Drug(s) Affected By Cytochrome P450 1A2 (CYP1A2)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Zolmitriptan	DM1IB4Q	Migraine	8A80	Approved	[10]
Rofecoxib	DM3P5DA	Osteoarthritis	FA00-FA05	Approved	[10]
Etoricoxib	DM6A4NW	Rheumatoid arthritis	FA20	Approved	[10]
Capsaicin	DMGMF6V	Back pain	ME84.Z	Approved	[11]
Hesperetin	DMKER83	High blood cholesterol level	5C80.00	Approved	[12]
Stiripentol	DMMSDOY	Dravet syndrome	8A61.11	Approved	[13]
Nifedipine	DMSVOZT	Angina pectoris	BA40	Approved	[14]
Zileuton	DMVRIC2	Allergic asthma	CA23.0	Approved	[15]
Nicotine	DMWX5CO	Lung cancer	2C25.0	Approved	[16]
Clonidine	DM6RZ9Q	Attention deficit hyperactivity disorder	6A05.Z	Approved	[17]

Drug(s) Affected By Nuclear receptor subfamily 1 group I member 2 (NR1I2)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Verapamil	DMA7PEW	Angina pectoris	BA40	Approved	[18]
Vidarabine	DM0N85H	Hepatosplenic T-cell lymphoma		Approved	[18]
Beta-carotene	DM0RXBT	Vitamin deficiency	5B55-5B71	Approved	[19]
Fulvestrant	DM0YZC6	Breast cancer	2C60-2C65	Approved	[20]
Secobarbital	DM14RF5	Epilepsy	8A60-8A68	Approved	[21]
Etidronic acid	DM1XHYJ	Bone Paget disease		Approved	[18]
Tiaprofenic acid	DM23D7J	Osteoarthritis	FA00-FA05	Approved	[18]
Bromperidol	DM24XYQ	Schizophrenia	6A20	Approved	[18]
Simvastatin	DM30SGU	Arteriosclerosis	BD40	Approved	[22]
Deoxycholic acid	DM3GYAL	Subcutaneous fat disorder	EF02	Approved	[23]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Orphan nuclear receptor NR1I3 (NR1I3)	TTRANFM	NR1I3_HUMAN	Agonist	[2]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 1A2 (CYP1A2)	OTLLBX48	CP1A2_HUMAN	Gene/Protein Processing	[3]
Nuclear receptor subfamily 1 group I member 2 (NR1I2)	OTC5U0N5	NR1I2_HUMAN	Gene/Protein Processing	[4]
UDP-glucuronosyltransferase 2B7	OT2Q71VQ	UD2B7_HUMAN	Gene/Protein Processing	[5]

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2756).
• [2] The nuclear receptor CAR is a regulator of thyroid hormone metabolism during caloric restriction. J Biol Chem. 2004 May 7;279(19):19832-8.
• [3] Characterization of activating signal cointegrator-2 as a novel transcriptional coactivator of the xenobiotic nuclear receptor constitutive androstane receptor. Mol Endocrinol. 2005 Jul;19(7):1711-9.
• [4] Evidence for triclosan-induced activation of human and rodent xenobiotic nuclear receptors. Toxicol In Vitro. 2013 Oct;27(7):2049-60.
• [5] Inhibition of human UGT2B7 gene expression in transgenic mice by the constitutive androstane receptor. Mol Pharmacol. 2011 Jun;79(6):1053-60.
• [6] Synthetic drugs and natural products as modulators of constitutive androstane receptor (CAR) and pregnane X receptor (PXR). Drug Metab Rev. 2006;38(1-2):51-73.
• [7] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
• [8] Identification of a novel human constitutive androstane receptor (CAR) agonist and its use in the identification of CAR target genes. J Biol Chem. 2003 May 9;278(19):17277-83.
• [9] Androstane metabolites bind to and deactivate the nuclear receptor CAR-beta. Nature. 1998 Oct 8;395(6702):612-5.
• [10] In vitro inhibition of CYP1A2 by model inhibitors, anti-inflammatory analgesics and female sex steroids: predictability of in vivo interactions. Basic Clin Pharmacol Toxicol. 2008 Aug;103(2):157-65.
• [11] Effects of capsaicin and dihydrocapsaicin on human and rat liver microsomal CYP450 enzyme activities in vitro and in vivo. J Asian Nat Prod Res. 2012;14(4):382-95.
• [12] Drug interaction study of flavonoids toward CYP3A4 and their quantitative structure activity relationship (QSAR) analysis for predicting potential effects. Toxicol Lett. 2018 Sep 15;294:27-36.
• [13] Stiripentol. Expert Opin Investig Drugs. 2005 Jul;14(7):905-11.
• [14] Inhibition of human cytochrome P450 enzymes by 1,4-dihydropyridine calcium antagonists: prediction of in vivo drug-drug interactions. Eur J Clin Pharmacol. 2000 Feb-Mar;55(11-12):843-52.
• [15] Mechanism-based inhibition of human liver microsomal cytochrome P450 1A2 by zileuton, a 5-lipoxygenase inhibitor. Drug Metab Dispos. 2003 Nov;31(11):1352-60.
• [16] Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors. J Med Chem. 2005 Jun 2;48(11):3808-15.
• [17] ADReCS-Target: target profiles for aiding drug safety research and application. Nucleic Acids Res. 2018 Jan 4;46(D1):D911-D917. doi: 10.1093/nar/gkx899.
• [18] Screening of a chemical library reveals novel PXR-activating pharmacologic compounds. Toxicol Lett. 2015 Jan 5;232(1):193-202. doi: 10.1016/j.toxlet.2014.10.009. Epub 2014 Oct 16.
• [19] Induction of PXR-mediated metabolism by beta-carotene. Biochim Biophys Acta. 2005 May 30;1740(2):162-9. doi: 10.1016/j.bbadis.2004.11.013. Epub 2004 Dec 8.
• [20] Lignans, bacteriocides and organochlorine compounds activate the human pregnane X receptor (PXR). Toxicol Appl Pharmacol. 2005 Dec 1;209(2):123-33. doi: 10.1016/j.taap.2005.03.015.
• [21] Identification and validation of novel human pregnane X receptor activators among prescribed drugs via ligand-based virtual screening. Drug Metab Dispos. 2011 Feb;39(2):337-44. doi: 10.1124/dmd.110.035808. Epub 2010 Nov 10.
• [22] Identification of HMG-CoA reductase inhibitors as activators for human, mouse and rat constitutive androstane receptor. Drug Metab Dispos. 2005 Jul;33(7):924-9.
• [23] Acetylated deoxycholic (DCA) and cholic (CA) acids are potent ligands of pregnane X (PXR) receptor. Toxicol Lett. 2017 Jan 4;265:86-96.