General Information of Drug (ID: DM0CI4L)

Drug Name
N-[3H]methylhistamine
Synonyms
1-Methylhistamine; Tele-methylhistamine; 501-75-7; N1-Methylhistamine; N-Telle-methylhistamine; 2-(1-methyl-1H-imidazol-4-yl)ethanamine; 2-(1-methyl-1H-imidazol-4-yl)ethan-1-amine; 1-Methyl-1H-imidazole-4-ethanamine; 1H-Imidazole-4-ethanamine, 1-methyl-; 1-Methyl-4-histamine; UNII-KCB81T4EOF; N(sup 1)-Methylhistamine; NSC 66736; N-tele-Methylhistamine; CHEBI:29009; 1-methyl-4-(b-aminoethyl)imidazole; 1-Methyl-4-(2-aminoethyl)imidazole; KCB81T4EOF; 1-Methyl-4-(beta-aminoethyl)imidazole; BRN 0110757
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 125.17
Logarithm of the Partition Coefficient (xlogp) -0.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C6H11N3
IUPAC Name
2-(1-methylimidazol-4-yl)ethanamine
Canonical SMILES
CN1C=C(N=C1)CCN
InChI
InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3
InChIKey
FHQDWPCFSJMNCT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3614
ChEBI ID
CHEBI:29009
CAS Number
501-75-7
TTD ID
D0A4XL

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 Agonist [2]
Histamine H4 receptor (H4R) TTXJ178 HRH4_HUMAN Agonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Diamine oxidase (AOC1) OTRC220K AOC1_HUMAN Regulation of Drug Effects [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 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. (Ligand id: 1241).
2 Cloning and pharmacological characterization of a fourth histamine receptor (H(4)) expressed in bone marrow. Mol Pharmacol. 2001 Mar;59(3):420-6.
3 Human kidney diamine oxidase: heterologous expression, purification, and characterization. J Biol Inorg Chem. 2002 Jun;7(6):565-79.