Details of the Drug

General Information of Drug (ID: DMX64E3)

• Drug Name: 5-ethyl-2-(2-(pyrrolidin-1-yl)ethyl)pyridine
• Synonyms: CHEMBL271300; SCHEMBL13990825; ZINC29131629

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 204.31
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C13H20N2
  IUPAC Name: 5-ethyl-2-(2-pyrrolidin-1-ylethyl)pyridine
  Canonical SMILES: CCC1=CN=C(C=C1)CCN2CCCC2
  InChI: InChI=1S/C13H20N2/c1-2-12-5-6-13(14-11-12)7-10-15-8-3-4-9-15/h5-6,11H,2-4,7-10H2,1H3
  InChIKey: LTRFAPGENZNRNS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44456496
  TTD ID: D0M7QR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histamine H3 receptor (H3R)	DTT	HRH3	3.62E-02	-0.09	-0.22

References

• [1] In vitro SAR of pyrrolidine-containing histamine H3 receptor antagonists: trends across multiple chemical series. Bioorg Med Chem Lett. 2008 Jan 1;18(1):355-9.