Details of the Drug

General Information of Drug (ID: DM260RG)

Drug Name

2-(3-bromophenyl)histamine

Synonyms

2-(3-Bromophenyl)histamine; CHEMBL26116; GTPL1194; SCHEMBL15974857; BDBM22863; PDSP2_001292; PDSP1_001308; AKOS022562838; AKOS023977997; 2-(3-Bromophenyl)-1H-imidazole-4-(ethanamine); 2-[2-(3-bromophenyl)-3H-imidazol-4-yl]ethanamine

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

266.14

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C11H12BrN3
IUPAC Name: 2-[2-(3-bromophenyl)-1H-imidazol-5-yl]ethanamine
Canonical SMILES: C1=CC(=CC(=C1)Br)C2=NC=C(N2)CCN
InChI: InChI=1S/C11H12BrN3/c12-9-3-1-2-8(6-9)11-14-7-10(15-11)4-5-13/h1-3,6-7H,4-5,13H2,(H,14,15)
InChIKey: VSKJPAMQPJDPLL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 23786499
TTD ID: D0G6AQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H1 receptor (H1R)	TTTIBOJ	HRH1_HUMAN	Agonist	[2]
Histamine H4 receptor (H4R)	TTXJ178	HRH4_HUMAN	Agonist	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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 H1 receptor (H1R)	DTT	HRH1	6.74E-01	0.13	0.43

Molecular Expression Atlas (MEA)

MEA Detail

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: 1194).
2	Multiple differences in agonist and antagonist pharmacology between human and guinea pig histamine H1-receptor. J Pharmacol Exp Ther. 2003 Jun;305(3):1104-15.
3	Evaluation of histamine H1-, H2-, and H3-receptor ligands at the human histamine H4 receptor: identification of 4-methylhistamine as the first pote... J Pharmacol Exp Ther. 2005 Sep;314(3):1310-21.