General Information of DFM (ID: F10878)
Name	Isotretinoin 30 mg capsule
Company	Dr Reddy's Laboratories
Active Pharmaceutical Ingredient (API)	Isotretinoin		API Info click to show the detail info of this API
	Acne vulgaris		ICD-11: ED80	Approved
Drug Inactive Ingredient (DIGs)
	DIG ID	DIG Info	DIG Name	DIG Functional Class
	E01VDF	DIG Info	Butyl alcohol	Flavoring agent ...
	E0QV6C	DIG Info	Butylhydroxyanisole	Antimicrobial preservative ...
	E0FY2S	DIG Info	Edetate disodium	Complexing agent
	E09YYN	DIG Info	Eisenoxyd	Colorant
	E0L3MB	DIG Info	FD&C blue no. 2	Colorant
	E0M0IE	DIG Info	Ferric hydroxide oxide yellow	Colorant
	E02FBG	DIG Info	Ferrosoferric oxide	Colorant
	E06WYP	DIG Info	Glycerin	Antimicrobial preservative ...
	E0X2OX	DIG Info	Medium-chain triglyceride	Emollient ...
	E0V6QI	DIG Info	methylparaben	Antimicrobial preservative
	E0KP0P	DIG Info	Propyl 4-hydroxybenzoate	Antimicrobial preservative
	E0M1JK	DIG Info	Propylene glycol	Antimicrobial preservative ...
	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: 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	FD&C blue no. 2
Biological Activity	IC50 = 1 uM (tested by experiment)					[1]
Tested Species	Homo sapiens (Human)
UniProt ID	AA3R_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 (1) 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
Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	Butylhydroxyanisole
Biological Activity	IC50 = 19 uM (tested by experiment)					[1]
Tested Species	Homo sapiens (Human)
UniProt ID	ACM1_HUMAN
DBT Name: Alpha-1A adrenoceptor (ADA1A)				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	Butylhydroxyanisole
Biological Activity	IC50 = 19 uM (tested by experiment)					[1]
Tested Species	Homo sapiens (Human)
UniProt ID	ADA1A_HUMAN
Oxidoreductase (ORase)
DBT Name: Monoamine oxidase A (MAO-A)				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. 2
Biological Activity	IC50 > 3 uM (tested by experiment)					[1]
Tested Species	Homo sapiens (Human)
UniProt ID	AOFA_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 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	Propyl 4-hydroxybenzoate
Biological Activity	IC50 > 3 uM (tested by experiment)					[1]
Tested Species	Homo sapiens (Human)
UniProt ID	PGH2_HUMAN
Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	Butylhydroxyanisole
Biological Activity	IC50 = 2.6 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. 2
Biological Activity	IC50 = 24 uM (tested by experiment)					[1]
Tested Species	Homo sapiens (Human)
UniProt ID	PGH2_HUMAN
DBT Name: Albendazole monooxygenase (CYP3A4)				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	Propylene glycol
Biological Activity	Inhibition ratio < 20 % (tested by experiment)					[2]
Tested Species	Homo sapiens (Human)
UniProt ID	CP3A4_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 (1) 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
Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	FD&C blue no. 2
Biological Activity	IC50 = 3.1 uM (tested by experiment)					[1]
Tested Species	Homo sapiens (Human)
UniProt ID	VGFR2_HUMAN
Hydrolase (HDase)
DBT Name: Protein-tyrosine phosphatase 1D (PTPN11)				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. 2
Biological Activity	IC50 = 7940 nM (estimated based on the structural similarity with CHEMBL3692077 )					[3]
Structural Similarity	Tanimoto coefficient = 0.822222222
Tested Species	Homo sapiens (Human)
UniProt ID	PTN11_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
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)					[4]
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 for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	methylparaben
Biological Activity	Ki = 3400 nM (tested by experiment)					[4]
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	methylparaben
Biological Activity	Ki = 5500 nM (tested by experiment)					[4]
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)					[4]
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)					[4]
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)					[4]
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)					[5]
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. 2
Biological Activity	Inhibition ratio = 26 % (tested by experiment)					[5]
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)					[6]
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)					[6]
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	Propyl 4-hydroxybenzoate
Biological Activity	IC50 = 11 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	FD&C blue no. 2
Biological Activity	IC50 > 10 uM (tested by experiment)					[1]
Tested Species	Homo sapiens (Human)
UniProt ID	ESR1_HUMAN
DBT Name: Progesterone receptor (PGR)				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	Butylhydroxyanisole
Biological Activity	IC50 = 29 uM (tested by experiment)					[1]
Tested Species	Homo sapiens (Human)
UniProt ID	PRGR_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)					[7]
Tested Species	Homo sapiens (Human)
Cellosaurus ID	CVCL_0023
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	Medium-chain triglyceride
Biological Activity	Inhibition ratio > 36 % (tested by experiment)					[8]
Tested Species	Homo sapiens (Human)
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)					[7]
Tested Species	Homo sapiens (Human)
Cellosaurus ID	CVCL_0027
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)					[9]
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)					[7]
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	Pharmaceutical excipients inhibit cytochrome P450 activity in cell free systems and after systemic administration. Eur J Pharm Biopharm. 2008 Sep;70(1):279-88.
3	US patent application no. 8987474B2, Inhibition of Shp2/PTPN11 Protein Tyrosine Phosphatase by NSC-87877, NSC-117199 and Their Analogs.
4	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.
5	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.
6	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.
7	Bioactive Phenolic Components from the Twigs of Atalantia buxifolia. J Nat Prod. 2018 Jul 27; 81(7):1534-1539.
8	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.
9	Synthesis and biological evaluation of 12 allenic aromatic ethers. Bioorg Med Chem Lett. 2007 May 15; 17(10):2785-8.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhang and Dr. Mou.