Details of the Drug

General Information of Drug (ID: DMQ0WKA)

• Drug Name: 2-(2-(pyrrolidin-1-yl)ethyl)phenol
• Synonyms: CHEMBL273002

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); 191.27
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C12H17NO
  IUPAC Name: 2-(2-pyrrolidin-1-ylethyl)phenol
  Canonical SMILES: C1CCN(C1)CCC2=CC=CC=C2O
  InChI: InChI=1S/C12H17NO/c14-12-6-2-1-5-11(12)7-10-13-8-3-4-9-13/h1-2,5-6,14H,3-4,7-10H2
  InChIKey: MCYUAYDQGCYEGH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44456361
  TTD ID: D05JZQ

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.