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

General Information of Drug (ID: DMHO56W)

• Drug Name: Equilenin Drug Info
• Synonyms: EQUILENIN; 517-09-9; UNII-W8FTJ17C4J; 3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one; W8FTJ17C4J; Equilenina [Spanish]; 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one; CCRIS 9075; Equilenin solution; EINECS 208-230-5; (13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one; BRN 2335367; EQU; 3-Hydroxyoestra-1,3,5(10),6,8-pentaen-17-one; 1ogz; 1ogx; 1w6y; AC1L9H0U; 4-08-00-01420 (Beilstein Handbook Reference); SCHEMBL120922; CHEMBL225546; DTXSID2052156; CTK8F9475; ZINC393154; LMST02010007; BDBM50423545

Indication

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

• Cross-matching ID:
  PubChem CID: 444865
  ChEBI ID: CHEBI:34739
  CAS Number: CAS 517-09-9
  TTD Drug ID: DMHO56W
  INTEDE Drug ID: DR0594

Molecule-Related Drug Atlas

Drug(s) Targeting Hydroxysteroid dehydrogenase 3-beta (HSD3B)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
2-Sulfhydryl-Ethanol	DMJBO3D	Discovery agent	N.A.	Investigative	[1]
4-ANDROSTENE-3-17-DIONE	DMSE8NU	Discovery agent	N.A.	Investigative	[1]
5alpha-Androstan-3,17-Dione	DMHI7Y2	Discovery agent	N.A.	Investigative	[1]
4-MA	DMNCVIP	Discovery agent	N.A.	Investigative	[4]
17 beta-N,N-diethylcarbamoyl-4-aza-5 alpha-androstan-3-one (4MA)	DMDR1M6	Discovery agent	N.A.	Investigative	[5]
Epostane	DMV8PB4	Abortion	JA00	Investigative	[6]

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	[7]
Progesterone	DMUY35B	Amenorrhea	GA20.0	Approved	[8]
Tamoxifen	DMLB0EZ	Breast cancer	2C60-2C65	Approved	[9]
Estradiol	DMUNTE3	Acne vulgaris	ED80	Approved	[10]
Acetaminophen	DMUIE76	Allergic rhinitis	CA08.0	Approved	[11]
Imatinib	DM7RJXL	Acute lymphoblastic leukaemia	2A85	Approved	[12]
Etoposide	DMNH3PG	Acute myelogenous leukaemia	2A41	Approved	[13]
Zidovudine	DM4KI7O	Human immunodeficiency virus infection	1C62	Approved	[14]
Prasterone	DM67VKL	Chronic obstructive pulmonary disease	CA22	Approved	[8]
Verapamil	DMA7PEW	Angina pectoris	BA40	Approved	[15]

Drug(s) Affected By Steryl-sulfatase (STS)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Methotrexate	DM2TEOL	Anterior urethra cancer		Approved	[16]
Tretinoin	DM49DUI	Acne vulgaris	ED80	Approved	[17]
Methylprednisolone	DM4BDON	Acute adrenal insufficiency		Approved	[16]
Tazarotene	DM8SMD1	Acne vulgaris	ED80	Approved	[18]
Ciclosporin	DMAZJFX	Graft-versus-host disease	4B24	Approved	[19]
Valproate	DMCFE9I	Epilepsy	8A60-8A68	Approved	[20]
Demecolcine	DMCZQGK	Solid tumour/cancer	2A00-2F9Z	Approved	[21]
Danazol	DML8KTN	Menorrhagia	GA20.50	Approved	[22]
Alitretinoin	DMME8LH	Kaposi sarcoma	2B57	Approved	[18]
Azathioprine	DMMZSXQ	Lupus nephritis	4A40.0Y	Approved	[16]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hydroxysteroid dehydrogenase 3-beta (HSD3B)	TTZT9R2	3BHS1_HUMAN; 3BHS2_HUMAN	Inhibitor	[1]

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
Steryl-sulfatase (STS)	OTXTJQPC	STS_HUMAN	Regulation of Drug Effects	[3]

References

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• [3] Simultaneous azo-coupling method for an estrogen sulfatase in human tissues. Histochemistry. 1983;78(2):241-9. doi: 10.1007/BF00489502.
• [4] Activity and inhibition of 3-beta-hydroxysteroid dehydrogenase/delta-5-4-isomerase in human skin. Skin Pharmacol. 1997;10(3):160-8.
• [5] Inhibition of 3 beta-hydroxysteroid-dehydrogenase: an approach for prostate cancer treatment Anticancer Res. 1995 Jul-Aug;15(4):1349-54.
• [6] Termination of early pregnancy by the 3 beta-hydroxysteroid dehydrogenase inhibitor epostane. N Engl J Med. 1988 Sep 29;319(13):813-7.
• [7] 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.
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• [9] 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.
• [10] Isoform-specific regulation of cytochromes P450 expression by estradiol and progesterone. Drug Metab Dispos. 2013 Feb;41(2):263-9.
• [11] 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.
• [12] 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.
• [13] Effects of morin on the pharmacokinetics of etoposide in rats. Biopharm Drug Dispos. 2007 Apr;28(3):151-6.
• [14] 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.
• [15] 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.
• [16] Antirheumatic drug response signatures in human chondrocytes: potential molecular targets to stimulate cartilage regeneration. Arthritis Res Ther. 2009;11(1):R15.
• [17] Development of a neural teratogenicity test based on human embryonic stem cells: response to retinoic acid exposure. Toxicol Sci. 2011 Dec;124(2):370-7.
• [18] Retinoid-mediated stimulation of steroid sulfatase activity in myeloid leukemic cell lines requires RARalpha and RXR and involves the phosphoinositide 3-kinase and ERK-MAP kinase pathways. J Cell Biochem. 2006 Feb 1;97(2):327-50. doi: 10.1002/jcb.20579.
• [19] Comparison of HepG2 and HepaRG by whole-genome gene expression analysis for the purpose of chemical hazard identification. Toxicol Sci. 2010 May;115(1):66-79.
• [20] Integrative omics data analyses of repeated dose toxicity of valproic acid in vitro reveal new mechanisms of steatosis induction. Toxicology. 2018 Jan 15;393:160-170.
• [21] Characterization of formaldehyde's genotoxic mode of action by gene expression analysis in TK6 cells. Arch Toxicol. 2013 Nov;87(11):1999-2012.
• [22] Synthesis and steroid sulphatase inhibitory activity of C19- and C21-steroidal derivatives bearing a benzyl-inhibiting group. Eur J Med Chem. 2001 Jul-Aug;36(7-8):659-71. doi: 10.1016/s0223-5234(01)01262-4.