Details of the Drug Formulation (DFM)

General Information of DFM (ID: F13520)
Name
Methylergonovine 0.2 mg tablet
Company
Bryant Ranch Prepack; Novartis Pharmaceuticals Corporation
Active Pharmaceutical Ingredient (API) Methylergonovine API Info click to show the detail info of this API
Migraine ICD-11: 8A80 Approved
Drug Inactive Ingredient (DIGs)
DIG ID DIG Info DIG Name DIG Functional Class
E0SJ4H DIG Info Beta-D-lactose Diluent ...
E0IC9H DIG Info FD&C blue no. 1 Colorant
E0DI4R DIG Info Lithol rubin BCA Colorant
E0G0VL DIG Info Maleic acid Acidulant ...
E0V6QI DIG Info methylparaben Antimicrobial preservative
E0KP0P DIG Info Propyl 4-hydroxybenzoate Antimicrobial preservative
E0Q3PU DIG Info Saccharose Binding agent ...
E0Y7PW DIG Info Sodium benzoate Antimicrobial preservative ...
E0L2PN DIG Info Sodium hydroxide Alkalizing agent
E06VNY DIG Info Stearic acid Emulsifying agent ...
E0QY1F DIG Info Talc Anticaking agent ...
E05BSD DIG Info Titanium dioxide Coating agent ...
Full List of Biological Targets of DIG (DBTs) Regulated by DIG(s) in This DFM
      G-protein coupled receptor (GPCR)
            DBT Name: Serotonin receptor 2B (5HT2B) 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 FD&C blue no. 1
                    Biological Activity EC50 > 10 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID 5HT2B_HUMAN
            DBT Name: Adenosine receptor A3 (AA3R) 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 Stearic acid
                    Biological Activity IC50 = 10 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID AA3R_HUMAN
            DBT Name: Cannabinoid CB2 receptor (CNR2) 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 FD&C blue no. 1
                    Biological Activity EC50 = 608.6 nM (estimated based on the structural similarity with CHEMBL2326294 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.805970149
                    Tested Species Homo sapiens (Human)
                    UniProt ID CNR2_HUMAN
            DBT Name: Muscarinic receptor M1 (ACM1) 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 Propyl 4-hydroxybenzoate
                    Biological Activity IC50 = 23 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ACM1_HUMAN
      Oxidoreductase (ORase)
            DBT Name: D-amino acid oxidase (DAAO) 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 Maleic acid
                    Biological Activity IC50 = 357000 nM (estimated based on the structural similarity with CHEMBL1213528 ) [3]
                    Structural Similarity Tanimoto coefficient = 0.911764706
                    Tested Species Homo sapiens (Human)
                    UniProt ID OXDA_HUMAN
            DBT Name: Prostaglandin G/H synthase 1 (COX-1) 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 Stearic acid
                    Biological Activity IC50 > 500000 nM (tested by experiment) [4]
                    Tested Species Bos taurus (Bovine)
                    UniProt ID PGH1_BOVIN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Interacting DIG Propyl 4-hydroxybenzoate
                    Biological Activity IC50 > 3 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PGH1_HUMAN
            DBT Name: Prostaglandin G/H synthase 2 (COX-2) 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 Stearic acid
                    Biological Activity IC50 > 500000 nM (tested by experiment) [4]
                    Tested Species Ovis aries (Sheep)
                    UniProt ID PGH2_SHEEP
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Interacting DIG Propyl 4-hydroxybenzoate
                    Biological Activity IC50 > 3 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PGH2_HUMAN
               Experiment (3) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Interacting DIG FD&C blue no. 1
                    Biological Activity IC50 = 22 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PGH2_HUMAN
      Transferase (TFase)
            DBT Name: VEGF-2 receptor (KDR) 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 Propyl 4-hydroxybenzoate
                    Biological Activity IC50 = 24 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID VGFR2_HUMAN
      Hydrolase (HDase)
            DBT Name: Acetylcholinesterase (ACHE) 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 FD&C blue no. 1
                    Biological Activity IC50 > 10 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ACES_HUMAN
            DBT Name: Leukotriene A-4 hydrolase (LTA4H) 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 Propyl 4-hydroxybenzoate
                    Biological Activity Ki = 260 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID LKHA4_HUMAN
            DBT Name: Phosphodiesterase 3A (PDE3A) 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 Stearic acid
                    Biological Activity IC50 = 3.1 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PDE3A_HUMAN
            DBT Name: Phosphodiesterase 4D (PDE4D) 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 Stearic acid
                    Biological Activity IC50 = 6.7 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PDE4D_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Interacting DIG FD&C blue no. 1
                    Biological Activity IC50 = 28 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PDE4D_HUMAN
      Lyase/isomerase/ligase (L/I/G)
            DBT Name: Carbonic anhydrase I (CA1) 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 methylparaben
                    Biological Activity Ki = 2600 nM (tested by experiment) [5]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH1_HUMAN
            DBT Name: Carbonic anhydrase II (CA2) 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 methylparaben
                    Biological Activity Ki = 3400 nM (tested by experiment) [5]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH2_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Interacting DIG Sodium benzoate
                    Biological Activity Ki = 30000 nM (tested by experiment) [6]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH2_HUMAN
            DBT Name: Carbonic anhydrase IV (CA4) 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 Sodium benzoate
                    Biological Activity Ki = 74700 nM (tested by experiment) [6]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH4_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 methylparaben
                    Biological Activity Ki = 5500 nM (tested by experiment) [5]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH9_HUMAN
            DBT Name: Carbonic anhydrase VII (CA7) 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 methylparaben
                    Biological Activity Ki = 780 nM (tested by experiment) [5]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH7_HUMAN
            DBT Name: Carbonic anhydrase XII (CA12) 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 methylparaben
                    Biological Activity Ki = 820 nM (tested by experiment) [5]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH12_HUMAN
            DBT Name: Carbonic anhydrase XIV (CA14) 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 methylparaben
                    Biological Activity Ki = 4100 nM (tested by experiment) [5]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH14_HUMAN
      Potential-driven transporter (PDT)
            DBT Name: Norepinephrine transporter (NET) 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 Propyl 4-hydroxybenzoate
                    Biological Activity IC50 = 30 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SC6A2_HUMAN
            DBT Name: Solute carrier SLCO2B1 (OATPB) 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 Propyl 4-hydroxybenzoate
                    Biological Activity Inhibition ratio = 25.1 % (tested by experiment) [7]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Interacting DIG Propyl 4-hydroxybenzoate
                    Biological Activity Ki = 200 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
               Experiment (3) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Interacting DIG FD&C blue no. 1
                    Biological Activity Inhibition ratio = 80.5 % (tested by experiment) [7]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
               Experiment (4) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Interacting DIG FD&C blue no. 1
                    Biological Activity Ki = 13 uM (tested by experiment) [7]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
      Nuclear receptor (NR)
            DBT Name: Androgen receptor (AR) 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 Propyl 4-hydroxybenzoate
                    Biological Activity IC50 = 309029.54 nM (tested by experiment) [8]
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID ANDR_RAT
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Interacting DIG methylparaben
                    Biological Activity IC50 > 426579.52 nM (tested by experiment) [8]
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID ANDR_RAT
            DBT Name: Estrogen receptor alpha (ESR1) 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 Stearic acid
                    Biological Activity IC50 = 16 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ESR1_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Interacting DIG Propyl 4-hydroxybenzoate
                    Biological Activity IC50 = 11 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ESR1_HUMAN
            DBT Name: PPAR-alpha (PPARA) 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 Stearic acid
                    Biological Activity IC50 = 1100 nM (tested by experiment) [9]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PPARA_HUMAN
            DBT Name: PPAR-delta (PPARD) 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 Stearic acid
                    Biological Activity IC50 = 6000 nM (tested by experiment) [9]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PPARD_HUMAN
            DBT Name: PPAR-gamma (PPARG) 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 Stearic acid
                    Biological Activity IC50 = 30000 nM (tested by experiment) [9]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PPARG_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 methylparaben
                    Biological Activity IC50 > 20 ug.mL-1 (tested by experiment) [10]
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0023
            DBT Name: Colon cancer COLO 205 cells (COLO 205) 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 Stearic acid
                    Biological Activity IC50 > 200000 nM (tested by experiment) [11]
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0218
            DBT Name: Hepatoblastoma HepG2 cells (HepG2) 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 methylparaben
                    Biological Activity IC50 > 20 ug.mL-1 (tested by experiment) [10]
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0027
            DBT Name: Colon cancer HT-29 cells (HT-29) 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 Stearic acid
                    Biological Activity IC50 > 200000 nM (tested by experiment) [11]
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0320
            DBT Name: Cervical cancer KB cells (KB) 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 methylparaben
                    Biological Activity IC50 > 200000 nM (tested by experiment) [12]
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0372
            DBT Name: Carcinoma MDA-MB-231 cells (MDA-MB-231) 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 methylparaben
                    Biological Activity IC50 > 20 ug.mL-1 (tested by experiment) [10]
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0062
References
1 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
2 Novel triaryl sulfonamide derivatives as selective cannabinoid receptor 2 inverse agonists and osteoclast inhibitors: discovery, optimization, and biological evaluation. J Med Chem. 2013 Mar 14; 56(5):2045-58.
3 Identification of novel D-amino acid oxidase inhibitors by in silico screening and their functional characterization in vitro. J Med Chem. 2013 Mar 14; 56(5):1894-907.
4 Cox-2 inhibitory effects of naturally occurring and modified fatty acids. J Nat Prod. 2001 Jun; 64(6):745-9.
5 Mono-/dihydroxybenzoic acid esters and phenol pyridinium derivatives as inhibitors of the mammalian carbonic anhydrase isoforms I, II, VII, IX, XII and XIV. Bioorg Med Chem. 2013 Mar 15; 21(6):1564-9.
6 Carbonic anhydrase inhibitors. Interaction of isozymes I, II, IV, V, and IX with carboxylates. Bioorg Med Chem Lett. 2005 Feb 1; 15(3):573-8.
7 Bacterial metabolism rescues the inhibition of intestinal drug absorption by food and drug additives. Proc Natl Acad Sci U S A. 2020 Jul 7;117(27):16009-16018.
8 Impact of induced fit on ligand binding to the androgen receptor: a multidimensional QSAR study to predict endocrine-disrupting effects of environmental chemicals. J Med Chem. 2005 Sep 8; 48(18):5666-74.
9 Molecular properties of fatty acids related to PPAR binding and metabolic diseases. Med Chem Res (2013) 22:3126-3133.
10 Bioactive Phenolic Components from the Twigs of Atalantia buxifolia. J Nat Prod. 2018 Jul 27; 81(7):1534-1539.
11 Liposomal formulation of retinoids designed for enzyme triggered release. J Med Chem. 2010 May 13; 53(9):3782-92.
12 Synthesis and biological evaluation of 12 allenic aromatic ethers. Bioorg Med Chem Lett. 2007 May 15; 17(10):2785-8.

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