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

General Information of Drug (ID: DMB9U5E)

• Drug Name: HE3286 Drug Info
• Synonyms: Triolex; HE3286; UNII-PH8858757I; PH8858757I; 1004264-32-7; HE 3286; HE-3286; 1001100-69-1; SCHEMBL512549; 3beta,7beta,17beta-Trihydroxy-17alpha-ethynylandrost-5-ene; DB05212; Pregn-5-en-20-yne-3,7,17-triol, (3beta,7beta,17alpha)-

Indication

Disease Entry	ICD 11	Status	REF
Type-2 diabetes	5A11	Phase 3	[1]

• Cross-matching ID:
  PubChem CID: 16739648
  CAS Number: CAS 1001100-69-1
  TTD Drug ID: DMB9U5E
  INTEDE Drug ID: DR0804

Molecule-Related Drug Atlas

Drug(s) Metabolized By Cytochrome P450 3A4 (CYP3A4)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Doxorubicin	DMVP5YE	Acute myelogenous leukaemia	2A41	Approved	[4]
Progesterone	DMUY35B	Amenorrhea	GA20.0	Approved	[5]
Tamoxifen	DMLB0EZ	Breast cancer	2C60-2C65	Approved	[6]
Estradiol	DMUNTE3	Acne vulgaris	ED80	Approved	[7]
Acetaminophen	DMUIE76	Allergic rhinitis	CA08.0	Approved	[8]
Imatinib	DM7RJXL	Acute lymphoblastic leukaemia	2A85	Approved	[9]
Etoposide	DMNH3PG	Acute myelogenous leukaemia	2A41	Approved	[10]
Zidovudine	DM4KI7O	Human immunodeficiency virus infection	1C62	Approved	[11]
Prasterone	DM67VKL	Chronic obstructive pulmonary disease	CA22	Approved	[5]
Verapamil	DMA7PEW	Angina pectoris	BA40	Approved	[12]

Drug(s) Affected By C-reactive protein (CRP)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Lidocaine	DML4ZOT	Anaesthesia	9A78.6	Approved	[13]
Indinavir	DM0T3YH	Human immunodeficiency virus infection	1C62	Approved	[14]
Simvastatin	DM30SGU	Arteriosclerosis	BD40	Approved	[15]
Quercetin	DM3NC4M	Obesity	5B81	Approved	[16]
obeticholic acid	DM3Q1SM	Primary biliary cholangitis	DB96.1	Approved	[17]
Acalabrutinib	DM7GCVW	leukaemia	2A60-2B33	Approved	[18]
Penicillamine	DM40EF6	Cystinuria	5C60.2	Approved	[19]
Thalidomide	DM70BU5	Adult T-cell leukemia/lymphoma		Approved	[20]
Tibolone	DM78XFG	Anabolic metabolism	5C50-5C8Z	Approved	[21]
Testosterone	DM7HUNW	Hot flushes	GA30	Approved	[22]

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4) Main DME	DE4LYSA	CP3A4_HUMAN	Substrate	[2]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
C-reactive protein (CRP)	OT0RFT8F	CRP_HUMAN	Gene/Protein Processing	[3]

References

• [1] HE3286: a novel synthetic steroid as an oral treatment for autoimmune disease. Ann N Y Acad Sci. 2009 Sep;1173:781-90.
• [2] Studies of the pharmacology of 17alpha-ethynyl-androst-5-ene-3beta,7beta,17beta-triol, a synthetic anti-inflammatory androstene. Int J Clin Exp Med. 2011;4(2):119-35.
• [3] Molecular targets for 17-ethynyl-5-androstene-3,7,17-triol, an anti-inflammatory agent derived from the human metabolome. PLoS One. 2012;7(2):e32147. doi: 10.1371/journal.pone.0032147. Epub 2012 Feb 24.
• [4] Expression levels and activation of a PXR variant are directly related to drug resistance in osteosarcoma cell lines. Cancer. 2007 Mar 1;109(5):957-65.
• [5] Contribution of human hepatic cytochrome P450 isoforms to regioselective hydroxylation of steroid hormones. Xenobiotica. 1998 Jun;28(6):539-47.
• [6] Comprehensive evaluation of tamoxifen sequential biotransformation by the human cytochrome P450 system in vitro: prominent roles for CYP3A and CYP2D6. J Pharmacol Exp Ther. 2004 Sep;310(3):1062-75.
• [7] Isoform-specific regulation of cytochromes P450 expression by estradiol and progesterone. Drug Metab Dispos. 2013 Feb;41(2):263-9.
• [8] Metabolic interactions between acetaminophen (paracetamol) and two flavonoids, luteolin and quercetin, through in-vitro inhibition studies. J Pharm Pharmacol. 2017 Dec;69(12):1762-1772.
• [9] Potent mechanism-based inhibition of CYP3A4 by imatinib explains its liability to interact with CYP3A4 substrates. Br J Pharmacol. 2012 Apr;165(8):2787-98.
• [10] Effects of morin on the pharmacokinetics of etoposide in rats. Biopharm Drug Dispos. 2007 Apr;28(3):151-6.
• [11] The metabolism of zidovudine by human liver microsomes in vitro: formation of 3'-amino-3'-deoxythymidine. Biochem Pharmacol. 1994 Jul 19;48(2):267-76.
• [12] Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675.
• [13] 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.
• [14] C-Reactive protein levels over time and cardiovascular risk in HIV-infected individuals suppressed on an indinavir-based regimen: AIDS Clinical Trials Group 5056s. AIDS. 2004 Dec 3;18(18):2434-7.
• [15] Simvastatin combined with ramipril treatment in hypercholesterolemic patients. Hypertension. 2004 Aug;44(2):180-5. doi: 10.1161/01.HYP.0000133310.42762.25. Epub 2004 Jun 7.
• [16] The anti-inflammatory flavones quercetin and kaempferol cause inhibition of inducible nitric oxide synthase, cyclooxygenase-2 and reactive C-protein, and down-regulation of the nuclear factor kappaB pathway in Chang Liver cells. Eur J Pharmacol. 2007 Feb 28;557(2-3):221-9.
• [17] Pharmacotoxicology of clinically-relevant concentrations of obeticholic acid in an organotypic human hepatocyte system. Toxicol In Vitro. 2017 Mar;39:93-103.
• [18] Inhibition of Bruton tyrosine kinase in patients with severe COVID-19. Sci Immunol. 2020 Jun 5;5(48):eabd0110. doi: 10.1126/sciimmunol.abd0110. Epub 2020 Jun 5.
• [19] The influence of alclofenac treatment on acute-phase proteins, plasma tryptophan, and erythrocyte sedimentation rate in patients with rheumatoid arthritis. Curr Med Res Opin. 1975;3(5):286-97. doi: 10.1185/03007997509114779.
• [20] Intractable insomnia after cessation of treatment with thalidomide. Gastroenterology. 2001 May;120(6):1567-8. doi: 10.1053/gast.2001.24495.
• [21] Effects of hormone treatment on hemostasis variables. Climacteric. 2007 Oct;10 Suppl 2:32-7. doi: 10.1080/13697130701598548.
• [22] The exosome-like vesicles derived from androgen exposed-prostate stromal cells promote epithelial cells proliferation and epithelial-mesenchymal transition. Toxicol Appl Pharmacol. 2021 Jan 15;411:115384. doi: 10.1016/j.taap.2020.115384. Epub 2020 Dec 25.