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

General Information of Drug (ID: DM98CSW)

• Drug Name: Glionitrin A Drug Info
• Synonyms: Glionitrin A; CHEMBL550491

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]

• Cross-matching ID:
  PubChem CID: 25243252
  ChEBI ID: CHEBI:65967
  CAS Number: CAS 1116153-15-1
  TTD Drug ID: DM98CSW

Molecule-Related Drug Atlas

Drug(s) Targeting Caspase-8 (CASP8)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Acetyl-Ile-Glu-Thr-Asp-aldehyde	DM1VE6S	Discovery agent	N.A.	Investigative	[2]
Amooranin	DMC15DM	Autoimmune diabetes	5A10	Investigative	[1]

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]
Ac-DEVD-CHO	DMW02H7	Discovery agent	N.A.	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-9 (CASP9)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
isatin sulfonamide 34	DM21Y8J	Cystic fibrosis	CA25	Clinical trial	[10]
Z-LEHD-fmk	DMEFHQI	Discovery agent	N.A.	Investigative	[11]
NVX-207	DMBQRA8	Solid tumour/cancer	2A00-2F9Z	Investigative	[12]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Caspase-3 (CASP3)	TTPF2QI	CASP3_HUMAN	Modulator	[1]
Caspase-8 (CASP8)	TTEVCT0	CASP8_HUMAN	Modulator	[1]
Caspase-9 (CASP9)	TTB6T7O	CASP9_HUMAN	Modulator	[1]

References

• [1] 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.
• [2] The atomic-resolution structure of human caspase-8, a key activator of apoptosis. Structure. 1999 Sep 15;7(9):1135-43.
• [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] Synthesis and evaluation of vinyl sulfones as caspase-3 inhibitors. A structure-activity study. Eur J Med Chem. 2010 Sep;45(9):3858-63.
• [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] Potent and selective nonpeptide inhibitors of caspases 3 and 7. J Med Chem. 2001 Jun 7;44(12):2015-26.
• [11] The expression of Smac and XIAP in rat hippocampus following limbic seizure induced by kainic acid injection into amygdaloid nucleus. Sheng Li Xue Bao. 2004 Apr 25;56(2):172-7.
• [12] 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: 1625).