General Information of DFM (ID: F14017)
Name	Metyrapone 250 mg capsule
Company	HRA Pharma
Active Pharmaceutical Ingredient (API)	Metyrapone		API Info click to show the detail info of this API
	Cushing syndrome		ICD-11: 5A70	Approved
Drug Inactive Ingredient (DIGs)
	DIG ID	DIG Info	DIG Name	DIG Functional Class
	E01EBV	DIG Info	Ethyl vanillin	Flavoring agent
	E06WYP	DIG Info	Glycerin	Antimicrobial preservative ...
	E0X6QO	DIG Info	Propylparaben sodium	Antimicrobial preservative
	E05BSD	DIG Info	Titanium dioxide	Coating agent ...

Full List of Biological Targets of DIG (DBTs) Regulated by DIG(s) in This DFM
Oxidoreductase (ORase)
DBT Name: Aldehyde dehydrogenase 5A1 (ALDH5A1)				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	Ethyl vanillin
Biological Activity	IC50 = 15600 nM (estimated based on the structural similarity with CHEMBL13883 )					[1]
Structural Similarity	Tanimoto coefficient = 0.975806452
Tested Species	Homo sapiens (Human)
UniProt ID	SSDH_HUMAN
Nuclear receptor (NR)
DBT Name: Estrogen receptor alpha (ESR1)				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	Propylparaben sodium
Biological Activity	EC50 = 38200 nM (estimated based on the structural similarity with CHEMBL15841 )					[2]
Structural Similarity	Tanimoto coefficient = 0.946428571
Tested Species	Homo sapiens (Human)
UniProt ID	ESR1_HUMAN
Cell line (CELL)
DBT Name: Lung cancer A-549 cells (A-549)				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	Ethyl vanillin
Biological Activity	IC50 = 16.42 ug.mL-1 (estimated based on the structural similarity with CHEMBL13883 )					[3]
Structural Similarity	Tanimoto coefficient = 0.975806452
Tested Species	Homo sapiens (Human)
Cellosaurus ID	CVCL_0023
DBT Name: Breast cancer MCF7 cells (MCF7)				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	Ethyl vanillin
Biological Activity	IC50 = 15.69 ug.mL-1 (estimated based on the structural similarity with CHEMBL13883 )					[3]
Structural Similarity	Tanimoto coefficient = 0.975806452
Tested Species	Homo sapiens (Human)
Cellosaurus ID	CVCL_0031

References
1	Inhibition of GABA shunt enzymes' activity by 4-hydroxybenzaldehyde derivatives. Bioorg Med Chem Lett. 2006 Feb; 16(3):592-5.
2	Discovery of natural estrogen receptor modulators with structure-based virtual screening. Bioorg Med Chem Lett. 2013 Jun 1; 23(11):3329-33.
3	Influenza A (H(1)N(1)) Antiviral and Cytotoxic Agents from Ferula assa-foetida. J Nat Prod. 2009 Sep; 72(9):1568-72.

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