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

General Information of Drug (ID: DMW02H7)

• Drug Name: Ac-DEVD-CHO Drug Info
• Synonyms: 169332-60-9; Caspase-3 Inhibitor I; N-acetyl-asp-glu-val-asp-al; acetyl-aspartyl-glutamyl-valyl-aspartal; Ac-Asp-Glu-Val-Asp-Aldehyde; AC-ASP-GLU-VAL-ASP-H; CHEMBL417149; CHEBI:59385; 184179-08-6; (4S,7S,10S,13S)-7-(2-carboxyethyl)-4-(carboxymethyl)-13-formyl-10-isopropyl-2,5,8,11-tetraoxo-3,6,9,12-tetraazapentadecan-15-oic acid; acetyl-Asp-Glu-Val-Asp-aldehyde; acetyl-Asp-Glu-Val-Asp aldehyde; N-acetyl-Asp-Glu-Val-Asp aldehyde; N-acetyl-Asp-Glu-Val-Asp-aldehyde

Indication

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

• Cross-matching ID:
  PubChem CID: 644345
  ChEBI ID: CHEBI:59385
  TTD Drug ID: DMW02H7

Molecule-Related Drug Atlas

Drug(s) Targeting Caspase-3 (CASP3)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
PAC1	DMYQUIP	Anaplastic astrocytoma	2A00.0	Phase 1	[3]
M826	DM9NPE4	Discovery agent	N.A.	Investigative	[4]
Isoquinoline-1,3,4(2H)-trione	DMT4RI2	Discovery agent	N.A.	Investigative	[5]
Glionitrin A	DM98CSW	Solid tumour/cancer	2A00-2F9Z	Investigative	[6]
5-(piperidin-1-ylsulfonyl)indoline-2,3-dione	DMT60AM	Discovery agent	N.A.	Investigative	[7]
SJ-8002	DMEQBU2	Solid tumour/cancer	2A00-2F9Z	Investigative	[8]
AZ10417808	DMNO6PL	Discovery agent	N.A.	Investigative	[9]
2-phenethylisoquinoline-1,3,4-trione	DMPWG21	Discovery agent	N.A.	Investigative	[5]
2-benzylisoquinoline-1,3,4-trione	DME7SAV	Discovery agent	N.A.	Investigative	[5]
2-(4-methoxy-benzyl)isoquinoline-1,3,4-trione	DMHAE31	Discovery agent	N.A.	Investigative	[5]

Drug(s) Targeting Caspase (CASP)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
NCX-1000	DM2YIZH	Cardiovascular disease	BA00-BE2Z	Phase 2	[10]
Z-VAD-fmk	DMTDG7L	Pulmonary fibrosis	CB03.4	Preclinical	[11]
VX-166	DMZKY56	Hepatic fibrosis	DB93.0	Preclinical	[12]
ALS-769	DMGBT9Z	Solid tumour/cancer	2A00-2F9Z	Terminated	[13]
Isoquinoline-1,3,4(2H)-trione	DMT4RI2	Discovery agent	N.A.	Investigative	[5]
2-aminophenoxazine-3-one	DMBVGAO	T-cell leukaemia	2A90	Investigative	[14]
IDN-1965	DMRQSN2	Discovery agent	N.A.	Investigative	[15]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Caspase (CASP)	TTZY5KP	NOUNIPROTAC	Inhibitor	[2]
Caspase-3 (CASP3)	TTPF2QI	CASP3_HUMAN	Inhibitor	[2]

References

• [1] 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. (Ligand id: 6527).
• [2] Synthesis and evaluation of vinyl sulfones as caspase-3 inhibitors. A structure-activity study. Eur J Med Chem. 2010 Sep;45(9):3858-63.
• [3] Small-molecule activation of procaspase-3 to caspase-3 as a personalized anticancer strategy. Nat Chem Biol. 2006 Oct;2(10):543-50.
• [4] Novel pyrazinone mono-amides as potent and reversible caspase-3 inhibitors. Bioorg Med Chem Lett. 2005 Feb 15;15(4):1173-80.
• [5] Design, synthesis, and biological evaluation of isoquinoline-1,3,4-trione derivatives as potent caspase-3 inhibitors. J Med Chem. 2006 Mar 9;49(5):1613-23.
• [6] Glionitrin A, a new diketopiperazine disulfide, activates ATM-ATR-Chk1/2 via 53BP1 phosphorylation in DU145 cells and shows antitumor effect in xenograft model. Biol Pharm Bull. 2014;37(3):378-86.
• [7] Design, synthesis, and discovery of novel non-peptide inhibitor of Caspase-3 using ligand based and structure based virtual screening approach. Bioorg Med Chem. 2009 Aug 15;17(16):6040-7.
• [8] 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: 1619).
• [9] Novel small molecule inhibitors of caspase-3 block cellular and biochemical features of apoptosis. J Pharmacol Exp Ther. 2003 Jan;304(1):433-40.
• [10] Liver delivery of NO by NCX-1000 protects against acute liver failure and mitochondrial dysfunction induced by APAP in mice. Br J Pharmacol. 2004 Sep;143(1):33-42.
• [11] Clinical pipeline report, company report or official report of InvivoGen.
• [12] VX-166: a novel potent small molecule caspase inhibitor as a potential therapy for sepsis. Crit Care. 2009;13(5):R146.
• [13] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800025089)
• [14] Apoptosis as a mechanism for the treatment of adult T cell leukemia: promising drugs from benchside to bedside. Drug Discov Today. 2020 Jul;25(7):1189-1197.
• [15] Inhibition of cardiac myocyte apoptosis improves cardiac function and abolishes mortality in the peripartum cardiomyopathy of Galpha(q) transgenic ... Circulation. 2003 Dec 16;108(24):3036-41.