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

General Information of Drug (ID: DM2YKHI)

• Drug Name: 3-(1-benzylpiperidin-4-yl)-5-chloro-1H-indole Drug Info
• Synonyms: CHEMBL210770; 3-(1-benzylpiperidin-4-yl)-5-chloro-1H-indole; SCHEMBL14280723; NRIVFQIOYWIUPX-UHFFFAOYSA-N; BDBM50185792

Indication

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

• Cross-matching ID:
  PubChem CID: 44413409
  TTD Drug ID: DM2YKHI

Molecule-Related Drug Atlas

Drug(s) Targeting Opioid receptor mu (MOP)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Buprenorphine	DMPRI8G	Opioid dependence	6C43.2Z	Approved	[2]
Morphine	DMRMS0L	Advanced cancer	2A00-2F9Z	Approved	[3]
Hydromorphone	DMHP21E	Back pain	ME84.Z	Approved	[4]
Tapentadol hydrochloride	DMXLSH3	Acute pain	MG31	Approved	[5]
Fentanyl	DM8WAHT	Analgesia	MB40.8	Approved	[6]
Alfentanil	DMVO0UB	Anaesthesia	9A78.6	Approved	[7]
Naloxegol	DML0B41	Opioid-induced constipation	DB32.1	Approved	[8]
Eluxadoline	DMYZ0P1	Diarrhea-predominant irritable bowel syndrome	DD91.01	Approved	[9]
Nalfurafine hcl	DMA9DHW	Uremic pruritus	EC90.10	Approved	[10]
Oxycodone	DMXLKHV	Osteoarthritis	FA00-FA05	Approved	[11]

Drug(s) Targeting Nociceptin receptor (OPRL1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
PMX-53	DMZUAJ4	Atopic dermatitis	EA80	Phase 2	[12]
SER-100	DMDW5ZC	Heart failure	BD10-BD13	Phase 2	[13]
BTRX-246040	DMA9238	Major depressive disorder	6A70.3	Phase 2	[14]
LY-2940094	DMB5L6Q	Major depressive disorder	6A70.3	Phase 2	[15]
NOCICEPTIN	DMUPA7C	Headache	8A80-8A84	Phase 1	[16]
JTC-801	DMV3UN4	Pain	MG30-MG3Z	Discontinued in Phase 2	[17]
ND1251	DMMLESX	Depression	6A70-6A7Z	Discontinued in Phase 1	[18]
ATI-17000	DMZJVR5	Irritable bowel syndrome	DD91.0	Preclinical	[19]
4-phenyl-1-(1-phenylbutyl)piperidin-4-ol	DMVCIJB	Discovery agent	N.A.	Investigative	[20]
1-(dio-tolylmethyl)-4-phenylpiperidin-4-ol	DMLYO8P	Discovery agent	N.A.	Investigative	[20]

Drug(s) Targeting Opioid receptor kappa (OPRK1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Nalbuphine	DMOSQGU	Pain	MG30-MG3Z	Approved	[21]
Nalfurafine hcl	DMA9DHW	Uremic pruritus	EC90.10	Approved	[10]
CHLOROXINE	DMFZBMQ	Erythema	ME64.0	Approved	[22]
Difelikefalin	DMHZBEO	Pruritus	EC90	Approved	[23]
Dezocine	DMJDB0Y	Pain	MG30-MG3Z	Approved	[24]
Asimadoline	DMND3AB	Diarrhea-predominant irritable bowel syndrome	DD91.01	Phase 3	[25]
JNJ 67953964	DMJ8Y5N	Major depressive disorder	6A70.3	Phase 3	[26]
PHN-131	DM1SV8I	Pain	MG30-MG3Z	Phase 2/3	[27]
CR-845	DMJYTUQ	Pain	MG30-MG3Z	Phase 2/3	[28]
Carfentanil	DM7ADGX	N. A.	N. A.	Phase 2	[29]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nociceptin receptor (OPRL1)	TTNT7K8	OPRX_HUMAN	Inhibitor	[1]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[1]

References

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• [2] Buprenorphine is a weak partial agonist that inhibits opioid receptor desensitization. J Neurosci. 2009 Jun 3;29(22):7341-8.
• [3] Antianalgesia: stereoselective action of dextro-morphine over levo-morphine on glia in the mouse spinal cord.J Pharmacol Exp Ther.2005 Sep;314(3):1101-8.
• [4] Clinical pipeline report, company report or official report of signaturerx.
• [5] 2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.
• [6] The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.
• [7] Concentration-effect relationship of intravenous alfentanil and ketamine on peripheral neurosensory thresholds, allodynia and hyperalgesia of neuropathic pain. Pain. 2001 Mar;91(1-2):177-87.
• [8] 2014 FDA drug approvals. Nat Rev Drug Discov. 2015 Feb;14(2):77-81.
• [9] Molecular characterization of eluxadoline as a potential ligand targeting mu-delta opioid receptor heteromers.Biochem Pharmacol.2014 Dec 1;92(3):448-56.
• [10] Drug design and synthesis of a novel kappa opioid receptor agonist with an oxabicyclo[2.2.2]octane skeleton and its pharmacology. Bioorg Med Chem Lett. 2010 Jan 1;20(1):121-4.
• [11] 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: 319).
• [12] Peptidomimetic C5a receptor antagonists with hydrophobic substitutions at the C-terminus: increased receptor specificity and in vivo activity. Bioorg Med Chem Lett. 2006 Oct 1;16(19):5088-92.
• [13] Clinical pipeline report, company report or official report of Serodus ASA.
• [14] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [15] Emerging mechanisms and treatments for depression beyond SSRIs and SNRIs. Biochemical Pharmacology Volume 95, Issue 2, 15 May 2015, Pages 81-97.
• [16] Binding and in vitro activities of peptides with high affinity for the nociceptin/orphanin FQ receptor, ORL1. J Pharmacol Exp Ther. 1997 Nov;283(2):735-41.
• [17] Nociceptin receptor antagonist JTC-801 inhibits nitrous oxide-induced analgesia in mice. J Anesth. 2009;23(2):301-3.
• [18] The nociceptin receptor as a potential target in drug design. Drug News Perspect. 2001 Aug;14(6):335-45.
• [19] Nocistatin and nociceptin given centrally induce opioid-mediated gastric mucosal protection. Peptides. 2008 Dec;29(12):2257-65.
• [20] Bioorg Med Chem Lett. 2007 Jun 1;17(11):3023-7. Epub 2007 Mar 23.Synthesis and structure-activity relationships of 4-hydroxy-4-phenylpiperidines as nociceptin receptor ligands: Part 1.
• [21] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
• [22] In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.
• [23] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [24] Pharmacological profiles of opioid ligands at kappa opioid receptors. BMC Pharmacol. 2006 Jan 25;6:3.
• [25] Emerging drugs for irritable bowel syndrome. Expert Opin Emerg Drugs. 2006 May;11(2):293-313.
• [26] Kappa Opioid Receptor Antagonists as Potential Therapeutics for Mood and Substance Use Disorders. Handb Exp Pharmacol. 2022;271:473-491.
• [27] Nalbuphine: an autoradiographic opioid receptor binding profile in the central nervous system of an agonist/antagonist analgesic. J Pharmacol Exp Ther. 1988 Jan;244(1):391-402.
• [28] Peptide Kappa Opioid Receptor Ligands: Potential for Drug Development. AAPS J. 2009 June; 11(2): 312-322.
• [29] Wax PM, Becker CE, Curry SC: Unexpected gas casualties in Moscow: a medical toxicology perspective. Ann Emerg Med. 2003 May;41(5):700-5.