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

General Information of Drug (ID: DM2A75P)

• Drug Name: PMID28454500-Compound-96 Drug Info
• Cross-matching ID:
  PubChem CID: 2761171
  ChEBI ID: CHEBI:4885
  CAS Number: CAS 536-33-4
  TTD Drug ID: DM2A75P
  ACDINA Drug ID: D00253

Molecule-Related Drug Atlas

Drug(s) Targeting Nuclear factor erythroid 2-related factor 2 (Nrf2)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Omaveloxolone	DMLMNFX	Friedreich's ataxia	8A03.10	Approved	[4]
CXA10	DMM7Z6K	Focal segmental glomerulosclerosis	MF8Y	Phase 2	[5]
SFX-01	DMAQW9M	Breast cancer	2C60-2C65	Phase 2	[6]
ABT-RTA-408	DM9Y1XB	Non-small-cell lung cancer	2C25.Y	Phase 2	[7]
OT-551	DMTNOXQ	Ocular inflammation	9C61.24	Phase 2	[8]
OT551	DMHKIOF	Age-related macular degeneration	9B75.0	Phase 2	[9]
HPP971	DMZXG7Q	Non-alcoholic steatohepatitis	DB92.1	Phase 1	[10]
PMID28454500-Compound-57	DMTK9M6	N. A.	N. A.	Patented	[1]
PMID28454500-Compound-8	DM6BQFA	N. A.	N. A.	Patented	[1]
Pyrazino[2,1-a]isoquinolin derivative 4	DMKTNBC	N. A.	N. A.	Patented	[1]

Drug(s) Affected By Angiotensin-converting enzyme 2 (ACE2)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Captopril	DM458UM	Chronic heart failure	BD1Z	Approved	[11]
Diazepam	DM08E9O	Alcohol withdrawal		Approved	[2]
Dantrolene	DM1D8XY	Hyperthermia	MG26	Approved	[2]
Methimazole	DM25FL8	Hyperthyroidism	5A02	Approved	[2]
Imipramine	DM2NUH3	Depression	6A70-6A7Z	Approved	[2]
Colchicine	DM2POTE	Acute gout flare	FA25.0	Approved	[2]
Sulindac	DM2QHZU	Acute myelogenous leukaemia	2A41	Approved	[2]
Simvastatin	DM30SGU	Arteriosclerosis	BD40	Approved	[2]
Penicillamine	DM40EF6	Cystinuria	5C60.2	Approved	[2]
Omeprazole	DM471KJ	Cystic fibrosis	CA25	Approved	[2]

Drug(s) Affected By Flavin-containing monooxygenase 2 (FMO2)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Propranolol	DM79NTF	Angina pectoris	BA40	Approved	[3]
Trifluoperazine	DMKBYWI	Anxiety		Approved	[3]
Calcitriol	DM8ZVJ7	Congenital alopecia	LC30	Approved	[12]
Ciclosporin	DMAZJFX	Graft-versus-host disease	4B24	Approved	[13]
Testosterone enanthate	DMB6871	N. A.	N. A.	Approved	[14]
Valproate	DMCFE9I	Epilepsy	8A60-8A68	Approved	[15]
Doxorubicin	DMVP5YE	Acute myelogenous leukaemia	2A41	Approved	[16]
Methimazole	DM25FL8	Hyperthyroidism	5A02	Approved	[17]
Docetaxel	DMDI269	Advanced cancer	2A00-2F9Z	Approved	[18]
Benzo(a)pyrene	DMN7J43	N. A.	N. A.	Phase 1	[19]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nuclear factor erythroid 2-related factor 2 (Nrf2)	TTA6ZN2	NF2L2_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Angiotensin-converting enzyme 2 (ACE2)	OTTRZGU7	ACE2_HUMAN	Gene/Protein Processing	[2]
Flavin-containing monooxygenase 2 (FMO2)	OTUJUL9S	FMO2_HUMAN	Biotransformations	[3]

References

• [1] Recent progress in the development of small molecule Nrf2 modulators: a patent review (2012-2016).Expert Opin Ther Pat. 2017 Jul;27(7):763-785.
• [2] Effect of common medications on the expression of SARS-CoV-2 entry receptors in liver tissue. Arch Toxicol. 2020 Dec;94(12):4037-4041. doi: 10.1007/s00204-020-02869-1. Epub 2020 Aug 17.
• [3] Human FMO2-based microbial whole-cell catalysts for drug metabolite synthesis. Microb Cell Fact. 2015 Jun 12;14:82.
• [4] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [5] The Keap1-Nrf2 pathway: promising therapeutic target to counteract ROS-mediated damage in cancers and neurodegenerative diseases. Biophys Rev. 2017 Feb;9(1):41-56.
• [6] Therapeutic targeting of the NRF2 and KEAP1 partnership in chronic diseases. Nat Rev Drug Discov. 2019 Apr;18(4):295-317.
• [7] National Cancer Institute Drug Dictionary (drug id 756624).
• [8] New hope for dry AMD. Nat Rev Drug Discov. 2013 Jul;12(7):501-2.
• [9] Nitroxide pharmaceutical development for age-related degeneration and disease. Front Genet. 2015 Nov 6;6:325.
• [10] Clinical pipeline report, company report or official report of vTv Therapeutics.
• [11] Polymorphisms of ACE2 gene are associated with essential hypertension and antihypertensive effects of Captopril in women. Clin Pharmacol Ther. 2007 Aug;82(2):187-96. doi: 10.1038/sj.clpt.6100214. Epub 2007 May 2.
• [12] Identification of vitamin D3 target genes in human breast cancer tissue. J Steroid Biochem Mol Biol. 2016 Nov;164:90-97.
• [13] 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.
• [14] Transcriptional profiling of testosterone-regulated genes in the skeletal muscle of human immunodeficiency virus-infected men experiencing weight loss. J Clin Endocrinol Metab. 2007 Jul;92(7):2793-802. doi: 10.1210/jc.2006-2722. Epub 2007 Apr 17.
• [15] 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.
• [16] Bringing in vitro analysis closer to in vivo: studying doxorubicin toxicity and associated mechanisms in 3D human microtissues with PBPK-based dose modelling. Toxicol Lett. 2018 Sep 15;294:184-192.
• [17] Haplotype and functional analysis of four flavin-containing monooxygenase isoform 2 (FMO2) polymorphisms in Hispanics. Pharmacogenet Genomics. 2005 Apr;15(4):245-56. doi: 10.1097/01213011-200504000-00008.
• [18] Pharmacogenomics variation in drug metabolizing enzymes and transporters in relation to docetaxel toxicity in Lebanese breast cancer patients: paving the way for OMICs in low and middle income countries. OMICS. 2013 Jul;17(7):353-67. doi: 10.1089/omi.2013.0019. Epub 2013 Jun 11.
• [19] Air pollution and DNA methylation alterations in lung cancer: A systematic and comparative study. Oncotarget. 2017 Jan 3;8(1):1369-1391. doi: 10.18632/oncotarget.13622.