BETAHISTINE


Synonyms	Betahistine
Status
Molecule Category	Free-form
ATC	N07CA01
UNII	X32KK4201D
EPA CompTox	DTXSID3022665


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	UUQMNUMQCIQDMZ-UHFFFAOYSA-N
Smiles	CNCCc1ccccn1
InChI	InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H12N2
Molecular Weight	136.2
AlogP	0.84
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	24.92
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	10.0

Bioactivity

Mechanism of Action	Action	Reference
Histamine H1 receptor agonist	AGONIST	PubMed PubMed PubMed PubMed PubMed PubMed


Protein: Histamine H1 receptor Description: Histamine H1 receptor Organism : Homo sapiens P35367 ENSG00000196639











Protein: Histamine H3 receptor Description: Histamine H3 receptor Organism : Homo sapiens Q9Y5N1 ENSG00000101180

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor	-	-	-	2030	-

Cross References

Resources	Reference
ChEBI	35677
ChEMBL	CHEMBL24441
DrugBank	DB06698
DrugCentral	346
FDA SRS	X32KK4201D
Human Metabolome Database	HMDB0015644
PharmGKB	PA165958372
PubChem	2366
SureChEMBL	SCHEMBL125582
ZINC	ZINC000001675415

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).