Details of the Drug

General Information of Drug (ID: DMABMPQ)

Drug Name
4-methylhistamine
Synonyms
4-Methylhistamine; 5-Methylhistamine; 36507-31-0; 5(4)-Methylhistamine; 1H-Imidazole-4-ethanamine, 5-methyl-; 2-(5-methyl-1H-imidazol-4-yl)ethanamine; UNII-54ST71P9EE; 1H-Imidazo-4-ethanamine, 5-methyl-; 54ST71P9EE; CHEBI:74760; IMIDAZOLE, 4-(2-AMINOETHYL)-5-METHYL-; 2-(5-Methyl-4-imidazolyl)ethylamine; 2-(4-METHYL-1H-IMIDAZOL-5-YL)ETHANAMINE; p-methylhistamine; Methylhistamine-4; 5-(2-Aminoethyl)-4-methylimidazole; AC1L1XS2; SCHEMBL606803; CHEMBL275443; GTPL1269; SCHEMBL11452941; BDBM22880; UGYXPZQILZRKJJ-UHFFFAOYSA-N
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) -0.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C6H11N3
IUPAC Name
2-(5-methyl-1H-imidazol-4-yl)ethanamine
Canonical SMILES
CC1=C(N=CN1)CCN
InChI
InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)
InChIKey
UGYXPZQILZRKJJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
37463
ChEBI ID
CHEMBL275443
CAS Number
36507-31-0
TTD ID
D02SQF
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H4 receptor (H4R) TTXJ178 HRH4_HUMAN Agonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
C-C motif chemokine 2 (CCL2) OTAD2HEL CCL2_HUMAN Gene/Protein Processing [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 H4 receptor (H4R) DTT HRH4 1.32E-01 0.1 0.9
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: 1269).
2 Compared pharmacology of human histamine H3 and H4 receptors: structure-activity relationships of histamine derivatives. Br J Pharmacol. 2006 Apr;147(7):744-54.
3 Histamine downregulates monocyte CCL2 production through the histamine H4 receptor. J Allergy Clin Immunol. 2007 Aug;120(2):300-7. doi: 10.1016/j.jaci.2007.03.024. Epub 2007 May 15.