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

General Information of Drug (ID: DMSE1C3)

• Drug Name: PMID19364658C33 Drug Info
• Synonyms: GTPL8163; BDBM50259563

Indication

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

• Cross-matching ID:
  PubChem CID: 25207521
  TTD Drug ID: DMSE1C3

Molecule-Related Drug Atlas

Drug(s) Targeting MAPK-activated protein kinase 2 (MAPKAPK2)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Zunsemetinib	DMNFNK7	Cryopyrin-associated periodic syndrome	4A60.1	Phase 2	[2]
CBP-501	DMCWVPU	Mesothelioma	2C51.2	Phase 1/2	[3]
MMI-0100	DMIMVEX	Airway inflammation	CA05	Phase 1	[4]
PMID17480064C16	DM4IABG	Discovery agent	N.A.	Investigative	[5]
PF-3644022	DM6KVIA	Discovery agent	N.A.	Investigative	[6]
CMPD1	DMKNUYF	Discovery agent	N.A.	Investigative	[7]

Drug(s) Targeting Rho-associated protein kinase 1 (ROCK1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Netarsudil	DM0LPI9	Open-angle glaucoma	9C61	Approved	[8]
SAR-407899	DMF95KD	Diabetic nephropathy	GB61.Z	Phase 2	[9]
H-1152	DM8XH3S	Pulmonary arterial hypertension	BB01.0	Phase 2	[10]
INS-117548	DMA46DO	Glaucoma/ocular hypertension	9C61	Phase 1	[11]
GSK269962A	DM5I2HL	Inflammation	1A00-CA43.1	Clinical trial	[12]
PMID28048944-Compound-19	DMPT3V9	N. A.	N. A.	Patented	[13]
PMID28048944-Compound-3	DM1BN74	N. A.	N. A.	Patented	[13]
PMID28048944-Compound-7	DMXZ368	N. A.	N. A.	Patented	[13]
PMID28048944-Compound-4	DMJAUWG	N. A.	N. A.	Patented	[13]
PMID28048944-Compound-5	DMAB987	N. A.	N. A.	Patented	[13]

Drug(s) Targeting Checkpoint kinase-1 (CHK1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
LY2603618	DMCXRZF	Pancreatic cancer	2C10	Phase 2	[14]
UCN-01	DMUNJZB	Non-small-cell lung cancer	2C25.Y	Phase 2	[15]
SCH-900776	DM67EMK	Solid tumour/cancer	2A00-2F9Z	Phase 2	[16]
LY2606368	DM4XMF7	Ovarian cancer	2C73	Phase 2	[17]
LY2880070	DMADEHZ	Solid tumour/cancer	2A00-2F9Z	Phase 1/2	[18]
RG7741	DMK6P9J	Lymphoma	2A80-2A86	Phase 1	[19]
GDC-0425	DMDZ26X	Lymphoma	2A80-2A86	Phase 1	[20]
AZD7762	DM1FW0C	Solid tumour/cancer	2A00-2F9Z	Phase 1	[21]
MK-8776	DMAS1RB	Hodgkin lymphoma	2B30	Phase 1	[22]
Diamidothiazole derivative 1	DM02V5Q	N. A.	N. A.	Patented	[23]

Drug(s) Targeting Ribosomal protein S6 kinase alpha-1 (RSK1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
1,6-diazanaphthalenes and pyrido[2,3-d] pyrimidine derivative 1	DMUQ9CF	N. A.	N. A.	Patented	[24]
Heterocyclic derivative 26	DM56T1P	N. A.	N. A.	Patented	[24]
1,6-diazanaphthalenes and pyrido[2,3-d] pyrimidine derivative 2	DMPZ0U8	N. A.	N. A.	Patented	[24]
Pyrrolo[2,3-d]pyrimidine derivative 1	DMYUEA6	N. A.	N. A.	Patented	[24]
Pyrrolo[2,3-d]pyrimidine derivative 2	DMJFYK1	N. A.	N. A.	Patented	[24]
BI-D1870	DMK3SAF	Chronic lymphocytic leukaemia	2A82.0	Preclinical	[25]
GSK-1838705A	DM4HLK3	Discovery agent	N.A.	Investigative	[26]

Drug(s) Targeting Fungal Protein kinase A (Fung ypkA)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
BALANOL	DMDLN9E	N. A.	N. A.	Terminated	[27]
4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol	DMSKJ1X	Discovery agent	N.A.	Investigative	[28]
Ro-4396686	DM5DMCH	Discovery agent	N.A.	Investigative	[29]
PMID20005102C1	DMMESBW	Discovery agent	N.A.	Investigative	[30]
[3H]cAMP	DMZRQU7	Discovery agent	N.A.	Investigative	[31]
BX-912	DMZA45C	Discovery agent	N.A.	Investigative	[32]
BX-795	DMRIMLJ	Discovery agent	N.A.	Investigative	[32]
chelerythrine	DMCP1G9	Discovery agent	N.A.	Investigative	[33]
PMID21742770C1	DME3JMH	Discovery agent	N.A.	Investigative	[34]
Rp-adenosine 3',5'-cyclic monophosphothioate triethylamine (Rp-cAMPS)	DM1JWGH	Discovery agent	N.A.	Investigative	[35]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Casein kinase I gamma-1 (CSNK1G1)	TTQR5YD	KC1G1_HUMAN	Inhibitor	[1]
Checkpoint kinase-1 (CHK1)	TTTU902	CHK1_HUMAN	Inhibitor	[1]
Fungal Protein kinase A (Fung ypkA)	TTYVI76	Q56921_YEREN	Inhibitor	[1]
MAPK-activated protein kinase 2 (MAPKAPK2)	TTMUG9D	MAPK2_HUMAN	Inhibitor	[1]
Rho-associated protein kinase 1 (ROCK1)	TTZN7RP	ROCK1_HUMAN	Inhibitor	[1]
Ribosomal protein S6 kinase alpha-1 (RSK1)	TTIXKA4	KS6A1_HUMAN	Inhibitor	[1]

References

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• [3] National Cancer Institute Drug Dictionary (drug id 577812).
• [4] 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: 2094).
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• [6] A benzothiophene inhibitor of mitogen-activated protein kinase-activated protein kinase 2 inhibits tumor necrosis factor alpha production and has oral anti-inflammatory efficacy in acute and chronic models of inflammation. J Pharmacol Exp Ther. 2010 Jun;333(3):797-807.
• [7] Synthesis and in vivo activity of MK2 and MK2 substrate-selective p38alpha(MAPK) inhibitors in Werner syndrome cells. Bioorg Med Chem Lett. 2007 Dec 15;17(24):6832-5.
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• [14] Characterization and preclinical development of LY2603618: a selective and potent Chk1 inhibitor. Invest New Drugs. 2014 Apr;32(2):213-26.
• [15] Characterization of an inhibitory dynamic pharmacophore for the ERCC1-XPA interaction using a combined molecular dynamics and virtual screening app... J Mol Graph Model. 2009 Sep;28(2):113-30.
• [16] Targeting the replication checkpoint using SCH 900776, a potent and functionally selective CHK1 inhibitor identified via high content screening. Mol Cancer Ther. 2011 Apr;10(4):591-602.
• [17] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [18] A phase Ib study of oral Chk1 inhibitor LY2880070 in combination with gemcitabine in patients with advanced or metastatic cancer. Journal of Clinical Oncology 38, no. 15_suppl (May 20, 2020) 3581-3581.
• [19] National Cancer Institute Drug Dictionary (drug id 730054).
• [20] Quantitative assessment of BCL-2:BIM complexes as a pharmacodynamic marker for venetoclax (ABT-199).
• [21] Clinical pipeline report, company report or official report of AstraZeneca (2009).
• [22] Chk1 Inhibitor MK-8776 Restores the Sensitivity of Chemotherapeutics in P-glycoprotein Overexpressing Cancer Cells. Int J Mol Sci. 2019 Aug 22;20(17):4095.
• [23] Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.
• [24] Ribosomal S6 kinase (RSK) modulators: a patent review.Expert Opin Ther Pat. 2016 Sep;26(9):1061-78.
• [25] BI-D1870 is a specific inhibitor of the p90 RSK (ribosomal S6 kinase) isoforms in vitro and in vivo. Biochem J. 2007 Jan 1;401(1):29-38.
• [26] GSK1838705A inhibits the insulin-like growth factor-1 receptor and anaplastic lymphoma kinase and shows antitumor activity in experimental models of human cancers. Mol Cancer Ther. 2009 Oct;8(10):2811-20.
• [27] Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry. J Med Chem. 2005 Sep 8;48(18):5613-38. Address
• [28] 4-arylazo-3,5-diamino-1H-pyrazole CDK inhibitors: SAR study, crystal structure in complex with CDK2, selectivity, and cellular effects. J Med Chem. 2006 Nov 2;49(22):6500-9.
• [29] Biological evaluation of a multi-targeted small molecule inhibitor of tumor-induced angiogenesis. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1950-3.
• [30] 2,3,5-Trisubstituted pyridines as selective AKT inhibitors. Part II: Improved drug-like properties and kinase selectivity from azaindazoles. Bioorg Med Chem Lett. 2010 Jan 15;20(2):679-83.
• [31] 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: 1694).
• [32] Novel small molecule inhibitors of 3-phosphoinositide-dependent kinase-1. J Biol Chem. 2005 May 20;280(20):19867-74.
• [33] 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.
• [34] A Potent and Selective Quinoxalinone-Based STK33 Inhibitor Does Not Show Synthetic Lethality in KRAS-Dependent Cells. ACS Med Chem Lett. 2012 Dec 13;3(12):1034-1038.
• [35] Inhibition of protein kinase A activity interferes with long-term, but not short-term, memory of conditioned taste aversions. Behav Neurosci. 2002 Dec;116(6):1070-4.