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

General Information of Drug (ID: DMPDVG2)

• Drug Name: Phenethylboronic acid Drug Info
• Synonyms: Phenethylboronic acid; 34420-17-2; 2-phenylethylboronic acid; Phenylethane boronic acid; PEBA; 2-Phenyl-1-ethylboronic acid; Phenylethaneboronic acid; (2-phenylethyl)boronic acid; 2-Phenylethyl-1-boronic acid; Boronic acid, (2-phenylethyl)-; 2-Phenylethyl boronic acid; PHENYLETHYLBORONIC ACID; Phenethylboronicacid; phenethyl boronic acid; PubChem14049; Alkylboronic Acid, 21; ACMC-1AFPT; (2-phenylethyl)boranediol; 2-phenylethane boronic acid; KSC489K8F; SCHEMBL129543; CHEMBL20461; AC1L235V; KS-00000ETI; BDBM26142; CTK3I9582

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Cross-matching ID:
  PubChem CID: 65389
  CAS Number: CAS 34420-17-2
  TTD Drug ID: DMPDVG2

Molecule-Related Drug Atlas

Drug(s) Targeting Fatty acid amide hydrolase (FAAH)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Propofol	DMB4OLE	Anaesthesia	9A78.6	Approved	[3]
Thiopental	DMGP8AX	Anaesthesia	9A78.6	Approved	[4]
JNJ-42165279	DM72GZO	Anxiety disorder	6B00-6B0Z	Phase 2	[5]
SSR411298	DMGTB2Q	Major depressive disorder	6A70.3	Phase 2	[6]
IW-6118	DMP42W1	Inflammation	1A00-CA43.1	Phase 2	[7]
PF-04457845	DMPRYU1	Liver disease	DB90-BD99	Phase 2	[8]
IPI-940	DMEIM5G	Pain	MG30-MG3Z	Phase 1	[9]
PMID29053063-Compound-11d	DMDRK68	N. A.	N. A.	Patented	[10]
Piperazine carbamic compound 1	DMZSYU4	N. A.	N. A.	Patented	[10]
Piperazine carbamic compound 2	DMMQ0ZO	N. A.	N. A.	Patented	[10]

Drug(s) Targeting Carbonic anhydrase I (CA-I)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Salicyclic acid	DM2F8XZ	Acne vulgaris	ED80	Approved	[11]
Ethoxzolamide	DMVO4ED	Glaucoma/ocular hypertension	9C61	Approved	[12]
Dichlorphenamide	DMH7IDQ	Chronic glaucoma	9C61.0Z	Approved	[12]
Methazolamide	DM7J2TA	Glaucoma/ocular hypertension	9C61	Approved	[13]
Acetazolamide	DM1AF5U	Absence epilepsy		Approved	[12]
Curcumin	DMQPH29	Solid tumour/cancer	2A00-2F9Z	Phase 3	[14]
PARABEN	DMEW5Z8	N. A.	N. A.	Phase 3	[15]
CG-100649	DMIKMA9	Arthritis	FA20	Phase 3	[16]
PHENOL	DM1QSM3	N. A.	N. A.	Phase 2/3	[14]
Coumate	DMVKW0N	Breast cancer	2C60-2C65	Phase 2	[17]

Drug(s) Targeting Carbonic anhydrase II (CA-II)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Salicyclic acid	DM2F8XZ	Acne vulgaris	ED80	Approved	[11]
Sulfamylon	DMIO1K0	Bacterial infection	1A00-1C4Z	Approved	[18]
Dorzolamide	DMA17D0	Ocular hypertension	9C61.01	Approved	[19]
Chlorothiazide	DMLHESP	Chronic heart failure	BD1Z	Approved	[20]
Ethoxzolamide	DMVO4ED	Glaucoma/ocular hypertension	9C61	Approved	[21]
Dichlorphenamide	DMH7IDQ	Chronic glaucoma	9C61.0Z	Approved	[21]
Cyclothiazide	DMJ4AWC	Congestive heart failure	BD10	Approved	[22]
Ethinamate	DMK57GB	Insomnia	7A00-7A0Z	Approved	[23]
Benzthiazide	DMQWZ0H	High blood pressure	BA00	Approved	[24]
Curcumin	DMQPH29	Solid tumour/cancer	2A00-2F9Z	Phase 3	[14]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[1]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Fatty acid amide hydrolase (FAAH)	TTDP1UC	NOUNIPROTAC	Inhibitor	[2]

References

• [1] Carbonic anhydrase inhibitors. Inhibition of the fungal beta-carbonic anhydrases from Candida albicans and Cryptococcus neoformans with boronic acids. Bioorg Med Chem Lett. 2009 May 15;19(10):2642-5.
• [2] Discovery of boronic acids as novel and potent inhibitors of fatty acid amide hydrolase. J Med Chem. 2008 Nov 27;51(22):7057-60.
• [3] Glutamate- and GABA-based CNS therapeutics. Curr Opin Pharmacol. 2006 Feb;6(1):7-17.
• [4] The general anesthetic propofol increases brain N-arachidonylethanolamine (anandamide) content and inhibits fatty acid amide hydrolase. Br J Pharmacol. 2003 Jul;139(5):1005-13.
• [5] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [6] Pharma & Vaccines. Product Development Pipeline. April 29 2009.
• [7] The Discovery and Development of Inhibitors of Fatty Acid Amide Hydrolase (FAAH). Bioorg Med Chem Lett. 2011 August 15; 21(16): 4674-4685.
• [8] Discovery of PF-04457845: A Highly Potent, Orally Bioavailable, and Selective Urea FAAH Inhibitor. ACS Med Chem Lett. 2011 Feb 10;2(2):91-96.
• [9] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1400).
• [10] A patent review of Monoacylglycerol Lipase (MAGL) inhibitors (2013-2017).Expert Opin Ther Pat. 2017 Dec;27(12):1341-1351.
• [11] Carbonic anhydrase inhibitors: inhibition of mammalian isoforms I-XIV with a series of substituted phenols including paracetamol and salicylic acid. Bioorg Med Chem. 2008 Aug 1;16(15):7424-8.
• [12] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
• [13] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2597).
• [14] Carbonic anhydrase inhibitors. Antioxidant polyphenols effectively inhibit mammalian isoforms I-XV. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5050-3.
• [15] Carbonic anhydrase inhibitors. Inhibition of mammalian isoforms I-XIV with a series of natural product polyphenols and phenolic acids. Bioorg Med Chem. 2010 Mar 15;18(6):2159-2164.
• [16] Understanding the Dual Inhibition of COX-2 and Carbonic Anhydrase-II by Celecoxib and CG100649 Using Density Functional Theory Calculations and other Molecular Modelling Approaches. Protein Pept Lett. 2015;22(10):903-12.
• [17] Carbonic anhydrase inhibitors. Interaction of the antitumor sulfamate EMD 486019 with twelve mammalian carbonic anhydrase isoforms: Kinetic and X-r... Bioorg Med Chem Lett. 2008 Aug 1;18(15):4282-6.
• [18] Sulfonamide linked neoglycoconjugates--a new class of inhibitors for cancer-associated carbonic anhydrases. J Med Chem. 2010 Apr 8;53(7):2913-26.
• [19] Carbonic anhydrase inhibitors. Inhibition studies of a coral secretory isoform by sulfonamides. Bioorg Med Chem. 2009 Jul 15;17(14):5054-8.
• [20] Localization of diuretic effects along the loop of Henle: an in vivo microperfusion study in rats. Clin Sci (Lond). 2000 Apr;98(4):481-8.
• [21] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
• [22] Selective effect of thiazides on the human osteoblast-like cell line MG-63. Kidney Int. 1996 Nov;50(5):1476-82.
• [23] Inhibition of carbonic anhydrases I and II by N-unsubstituted carbamate esters. J Biol Chem. 1992 Dec 15;267(35):25044-50.
• [24] Nature of the inhibition of carbonic anhydrase by acetazolamide and benzthiazide. J Pharmacol Exp Ther. 1961 Mar;131:271-4.