General Information of DFM (ID: F19965)
Name	Simethicone 125 mg tablet
Company	Wal-Mart Stores
Active Pharmaceutical Ingredient (API)	Simethicone		API Info click to show the detail info of this API
	Irritable bowel syndrome		ICD-11: DD91	Approved
Drug Inactive Ingredient (DIGs)
	DIG ID	DIG Info	DIG Name	DIG Functional Class
	E01VHX	DIG Info	D&C red no. 30	Colorant
	E0NN4I	DIG Info	Dextrin	Binding agent ...
	E01UTP	DIG Info	Magnesium stearate	lubricant
	E01UTV	DIG Info	Silicon dioxide	Anticaking agent ...
	E04KTP	DIG Info	Sucralose	Flavoring agent

Full List of Biological Targets of DIG (DBTs) Regulated by DIG(s) in This DFM
Oxidoreductase (ORase)
DBT Name: Albendazole monooxygenase (CYP3A4)				Click to Show/Hide
Detailed Information	DBT Info click to show the detail info of this DBT
Experiment (1) for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	Magnesium stearate
Biological Activity	Protein expression downregulation (tested by experiment)					[1]
Tested Species	Homo sapiens (Human)
UniProt ID	CP3A4_HUMAN
Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	Silicon dioxide
Biological Activity	Protein expression downregulation (tested by experiment)					[1]
Tested Species	Homo sapiens (Human)
UniProt ID	CP3A4_HUMAN
Lyase/isomerase/ligase (L/I/G)
DBT Name: Carbonic anhydrase II (CA2)				Click to Show/Hide
Detailed Information	DBT Info click to show the detail info of this DBT
Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	Sucralose
Biological Activity	Ki = 300 nM (tested by experiment)					[2]
Tested Species	Homo sapiens (Human)
UniProt ID	CAH2_HUMAN
DBT Name: Carbonic anhydrase IX (CA9)				Click to Show/Hide
Detailed Information	DBT Info click to show the detail info of this DBT
Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	Sucralose
Biological Activity	Ki = 2200 nM (tested by experiment)					[2]
Tested Species	Homo sapiens (Human)
UniProt ID	CAH9_HUMAN
Other protein families (OPF)
DBT Name: Heat shock factor 1 (HSF1)				Click to Show/Hide
Detailed Information	DBT Info click to show the detail info of this DBT
Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	D&C red no. 30
Biological Activity	EC50 = 9054 nM (estimated based on the structural similarity with CHEMBL1339303 )					[3]
Structural Similarity	Tanimoto coefficient = 0.776859504
Tested Species	Mus musculus (Mouse)
UniProt ID	HSF1_MOUSE
DBT Name: Nuclear factor-kappa B (NFKB)				Click to Show/Hide
Detailed Information	DBT Info click to show the detail info of this DBT
Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	D&C red no. 30
Biological Activity	EC50 = 122869 nM (estimated based on the structural similarity with CHEMBL1339303 )					[3]
Structural Similarity	Tanimoto coefficient = 0.776859504
Tested Species	Homo sapiens (Human)
UniProt ID	NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN
Cell line (CELL)
DBT Name: Colon cancer Caco-2 cells (Caco-2)				Click to Show/Hide
Detailed Information	DBT Info click to show the detail info of this DBT
Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	Dextrin
Biological Activity	Inhibition ratio > 55 % (tested by experiment)					[4]
Tested Species	Homo sapiens (Human)

References
1	Effects of commonly used excipients on the expression of CYP3A4 in colon and liver cells. Pharm Res. 2010 Aug;27(8):1703-12.
2	Sweet Binders: Carbonic Anhydrase IX in Complex with Sucralose. ACS Med Chem Lett. 2018 May 10; 9(7):657-661.
3	PubChem BioAssay data set.
4	Interactions between human multidrug resistance related protein (MRP2; ABCC2) and excipients commonly used in self-emulsifying drug delivery systems (SEDDS). Int J Pharm. 2013 Apr 15;447(1-2):192-8.

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