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

General Information of Drug (ID: DMQ95EB)

• Drug Name: AS-601245 Drug Info
• Synonyms: JNK Inhibitor V; SAPK Inhibitor V; 1,3-Benzothiazol-2-yl-(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile; GTPL5997; SCHEMBL12242792; MolPort-044-724-552; HMS3229I20; CCG-206858; RT-013405; J-019673

Indication

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

• Cross-matching ID:
  PubChem CID: 10109823
  ChEBI ID: CHEBI:91345
  CAS Number: CAS 345987-15-7
  TTD Drug ID: DMQ95EB

Molecule-Related Drug Atlas

Drug(s) Targeting Stress-activated protein kinase JNK3 (JNK3)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
PMID25991433-Compound-A1	DM89LF0	N. A.	N. A.	Patented	[4]
PMID25991433-Compound-F2	DM37VIQ	N. A.	N. A.	Patented	[4]
7-azaindole derivative 1	DMQL5B7	N. A.	N. A.	Patented	[4]
7-azaindole derivative 5	DMV3H98	N. A.	N. A.	Patented	[4]
PMID25991433-Compound-P6	DMNDVC9	N. A.	N. A.	Patented	[4]
PMID25991433-Compound-J3	DM17P3F	N. A.	N. A.	Patented	[4]
PMID25991433-Compound-P1	DMD8AX6	N. A.	N. A.	Patented	[4]
PMID25991433-Compound-O3	DMVOWS5	N. A.	N. A.	Patented	[4]
PMID25991433-Compound-J2	DMZSOCK	N. A.	N. A.	Patented	[4]
7-azaindole derivative 3	DMQ7BV4	N. A.	N. A.	Patented	[4]

Drug(s) Targeting JNK2 messenger RNA (JNK2 mRNA)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
N-(4-amino-5-cyano-6-phenylpyridin-2-yl)acetamide	DMUFVM6	Discovery agent	N.A.	Investigative	[5]
Aminopyridine deriv. 2	DM94KQP	Discovery agent	N.A.	Investigative	[5]
IN-1166	DMMS6D3	Discovery agent	N.A.	Investigative	[6]
N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)acetamide	DMY1FMG	Discovery agent	N.A.	Investigative	[5]
JNK-IN-8	DMLWYJB	Discovery agent	N.A.	Investigative	[7]
N-(4-amino-6-butoxy-5-cyanopyridin-2-yl)acetamide	DMSAD87	Discovery agent	N.A.	Investigative	[5]
AC1LG8KT	DMFKV97	Discovery agent	N.A.	Investigative	[8]
ISIS 18078	DMHZPJ0	Solid tumour/cancer	2A00-2F9Z	Investigative	[9]

Drug(s) Targeting Stress-activated protein kinase JNK1 (JNK1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
NKP-1339	DM5AWK1	Solid tumour/cancer	2A00-2F9Z	Phase 1	[10]
PMID25991433-Compound-A1	DM89LF0	N. A.	N. A.	Patented	[4]
PMID25991433-Compound-F2	DM37VIQ	N. A.	N. A.	Patented	[4]
7-azaindole derivative 1	DMQL5B7	N. A.	N. A.	Patented	[4]
7-azaindole derivative 5	DMV3H98	N. A.	N. A.	Patented	[4]
PMID25991433-Compound-P6	DMNDVC9	N. A.	N. A.	Patented	[4]
PMID25991433-Compound-J3	DM17P3F	N. A.	N. A.	Patented	[4]
PMID25991433-Compound-P1	DMD8AX6	N. A.	N. A.	Patented	[4]
PMID25991433-Compound-O3	DMVOWS5	N. A.	N. A.	Patented	[4]
PMID25991433-Compound-L1	DM2135Y	N. A.	N. A.	Patented	[4]

Drug(s) Targeting Glycogen synthase kinase-3 beta (GSK-3B)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
AMO-02	DMJRU3A	Myotonic dystrophy	8C71.0	Phase 2/3	[11]
LY2090314	DMTBFE4	Acute myeloid leukaemia	2A60	Phase 2	[12]
Lithium	DMZ3OU6	Fragile X syndrome	LD55	Phase 2	[13]
Tideglusib	DME4LA1	Osteosarcoma	2B51	Phase 2	[14]
9-ING-41	DM57TY3	Myelofibrosis	2A20.2	Phase 2	[15]
Neu-120	DMXKOUC	Parkinson disease	8A00.0	Phase 1/2	[16]
KENPAULLONE	DMAGVXW	Discovery agent	N.A.	Patented	[17]
CHIR-99021	DMB8MNU	Allergic inflammation	4A80-4A85	Patented	[18]
TDZD-8	DMG6Q45	Malignant glioma	2A00.0	Patented	[19]
AR-A014418	DMUPN01	Ovarian cancer	2C73	Patented	[20]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycogen synthase kinase-3 beta (GSK-3B)	TTRSMW9	GSK3B_HUMAN	Inhibitor	[2]
JNK2 messenger RNA (JNK2 mRNA)	TT3IVG2	MK09_HUMAN	Inhibitor	[2]
Stress-activated protein kinase JNK1 (JNK1)	TT0K6EO	MK08_HUMAN	Inhibitor	[2]
Stress-activated protein kinase JNK3 (JNK3)	TT056SO	MK10_HUMAN	Inhibitor	[3]

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: 5997).
• [2] The selectivity of protein kinase inhibitors: a further update. Biochem J. 2007 Dec 15;408(3):297-315.
• [3] A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases. Proc Natl Acad Sci U S A. 2007 Dec 18;104(51):20523-8.
• [4] c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.
• [5] Aminopyridine-based c-Jun N-terminal kinase inhibitors with cellular activity and minimal cross-kinase activity. J Med Chem. 2006 Jun 15;49(12):3563-80.
• [6] Synthesis and biological evaluation of 4(5)-(6-alkylpyridin-2-yl)imidazoles as transforming growth factor-beta type 1 receptor kinase inhibitors. J Med Chem. 2007 Jun 28;50(13):3143-7.
• [7] Discovery of potent and selective covalent inhibitors of JNK. Chem Biol. 2012 Jan 27;19(1):140-54.
• [8] N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3. Bioorg Med Chem Lett. 2007 Mar 1;17(5):1296-301.
• [9] US patent application no. 7,425,545, Modulation of C-reactive protein expression.
• [10] 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: 1496).
• [11] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [12] Glycogen synthase kinase 3 (GSK-3) inhibitors: a patent update (2014-2015).Expert Opin Ther Pat. 2017 Jun;27(6):657-666.
• [13] The GSK3 kinase inhibitor lithium produces unexpected hyperphosphorylation of -catenin, a GSK3 substrate, in human glioblastoma cells. Biol Open. 2018 Jan 26;7(1):bio030874.
• [14] Evidence for irreversible inhibition of glycogen synthase kinase-3beta by tideglusib. J Biol Chem. 2012 Jan 6;287(2):893-904.
• [15] 9-ING-41, a small molecule inhibitor of GSK-3beta, potentiates the effects of anticancer therapeutics in bladder cancer. Sci Rep. 2019 Dec 27;9(1):19977.
• [16] Company report (Neurim Pharmaceuticals)
• [17] 1-Azakenpaullone is a selective inhibitor of glycogen synthase kinase-3 beta. Bioorg Med Chem Lett. 2004 Jan 19;14(2):413-6.
• [18] Selective glycogen synthase kinase 3 inhibitors potentiate insulin activation of glucose transport and utilization in vitro and in vivo. Diabetes. 2003 Mar;52(3):588-95.
• [19] Identification of novel scaffold of benzothiazepinones as non-ATP competitive glycogen synthase kinase-3beta inhibitors through virtual screening. Bioorg Med Chem Lett. 2012 Dec 1;22(23):7232-6.
• [20] Fragment and knowledge-based design of selective GSK-3beta inhibitors using virtual screening models. Eur J Med Chem. 2009 Jun;44(6):2361-71.