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

General Information of Drug (ID: DMKC2BE)

• Drug Name: (5-pyridin-3-yl-furan-2-yl)methanethiol Drug Info
• Synonyms: 2-Furanmethanethiol, 5-(3-pyridinyl)-; 859239-19-3; (5-pyridin-3-yl-furan-2-yl)methanethiol; CHEMBL214784; SCHEMBL3611340; CTK2I3858; BDBM12360; DTXSID30475409; GLMNDKCXHHOKIQ-UHFFFAOYSA-N; nicotine 3-heteroaromatic analogue 14; [5-(pyridin-3-yl)furan-2-yl]methanethiol

Indication

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

• Cross-matching ID:
  PubChem CID: 11993866
  CAS Number: CAS 859239-19-3
  TTD Drug ID: DMKC2BE

Molecule-Related Drug Atlas

Drug(s) Targeting Albendazole monooxygenase (CYP3A4)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Curcumin	DMQPH29	Solid tumour/cancer	2A00-2F9Z	Phase 3	[2]
PMX-53	DMZUAJ4	Atopic dermatitis	EA80	Phase 2	[3]
BMS-536924	DMXJB4N	Discovery agent	N.A.	Investigative	[4]
Heme	DMGC287	Discovery agent	N.A.	Investigative	[5]
ML-3163	DM3S5UC	Discovery agent	N.A.	Investigative	[6]
6-(3-Hydroxy-phenyl)-naphthalen-2-ol	DMH8WA2	Discovery agent	N.A.	Investigative	[7]
2-(2-(4-tert-Butylphenylthio)ethyl)-1H-imidazole	DMZVBPG	Discovery agent	N.A.	Investigative	[8]
ML-3375	DMXJY6W	Discovery agent	N.A.	Investigative	[6]
ML-3403	DMTQWI8	Discovery agent	N.A.	Investigative	[6]
4-[5-(3-Hydroxyphenyl)-3-thienyl]-2-methylphenol	DM7ERYJ	Discovery agent	N.A.	Investigative	[9]

Drug(s) Targeting Debrisoquine 4-hydroxylase (CYP2D6)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Glutethimide	DMGE0CW	Insomnia	7A00-7A0Z	Approved	[10]
ISOQUINE	DMR17YI	Malaria	1F40-1F45	Phase 1	[11]
ICI-199441	DMEWZ80	Discovery agent	N.A.	Investigative	[12]
ML-3163	DM3S5UC	Discovery agent	N.A.	Investigative	[6]
4-(Spiro[chromene-2,4'-piperidine]-4-yl)benzamide	DM0XDG6	Discovery agent	N.A.	Investigative	[13]
2-(2-(4-tert-Butylphenylthio)ethyl)-1H-imidazole	DMZVBPG	Discovery agent	N.A.	Investigative	[8]
4-[5-(3-Hydroxyphenyl)-3-thienyl]-2-methylphenol	DM7ERYJ	Discovery agent	N.A.	Investigative	[9]
2-Fluoro-4-[5-(3-hydroxyphenyl)-2-thienyl]phenol	DMUGAT8	Discovery agent	N.A.	Investigative	[9]
4-[5-(3-Hydroxyphenyl)-2-thienyl)-2-methyl]phenol	DMK4ICB	Discovery agent	N.A.	Investigative	[9]
4-[2-(4-Imidazol-1-yl-phenoxy)-ethyl]-morpholine	DM9UGO0	Discovery agent	N.A.	Investigative	[14]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Albendazole monooxygenase (CYP3A4)	TTXV4FI	CP3A4_HUMAN	Inhibitor	[1]
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_HUMAN	Inhibitor	[1]

References

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• [2] Structure-activity relationships for the inhibition of recombinant human cytochromes P450 by curcumin analogues. Eur J Med Chem. 2008 Aug;43(8):1621-31.
• [3] 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.
• [4] Discovery and evaluation of 4-(2-(4-chloro-1H-pyrazol-1-yl)ethylamino)-3-(6-(1-(3-fluoropropyl)piperidin-4-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)py... J Med Chem. 2008 Oct 9;51(19):5897-900.
• [5] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
• [6] Novel substituted pyridinyl imidazoles as potent anticytokine agents with low activity against hepatic cytochrome P450 enzymes. J Med Chem. 2003 Jul 17;46(15):3230-44.
• [7] Design, synthesis, and biological evaluation of (hydroxyphenyl)naphthalene and -quinoline derivatives: potent and selective nonsteroidal inhibitors... J Med Chem. 2008 Apr 10;51(7):2158-69.
• [8] Role of hydrophobic substituents on the terminal nitrogen of histamine in receptor binding and agonist activity: development of an orally active hi... J Med Chem. 2010 May 13;53(9):3840-4.
• [9] New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.
• [10] A study of the effects of large doses of glutethimide that were used for self-poisoning during pregnancy on human fetuses. Toxicol Ind Health. 2008 Feb-Mar;24(1-2):69-78.
• [11] Candidate selection and preclinical evaluation of N-tert-butyl isoquine (GSK369796), an affordable and effective 4-aminoquinoline antimalarial for ... J Med Chem. 2009 Mar 12;52(5):1408-15.
• [12] Arylacetamide kappa opioid receptor agonists with reduced cytochrome P450 2D6 inhibitory activity. Bioorg Med Chem Lett. 2005 May 16;15(10):2647-52.
• [13] Spirocyclic delta opioid receptor agonists for the treatment of pain: discovery of N,N-diethyl-3-hydroxy-4-(spiro[chromene-2,4'-piperidine]-4-yl) b... J Med Chem. 2009 Sep 24;52(18):5685-702.
• [14] Imidazole derivatives as new potent and selective 20-HETE synthase inhibitors. Bioorg Med Chem Lett. 2004 Jan 19;14(2):333-6.