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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL312448
CHEMBL312448
Compound Name XYLOMETAZOLINE
ChEMBL Synonyms NEO-SYNEPHRINE II | XYLOMETAZOLINE | OTRASPRAY | OTRIVINE | XYLOMET HCL | NAZO-MIST | OTRADROPS | XYLOMETAZOLINE HYDROCHLORIDE | OTRIVIN HYDROCHLORIDE | OTRIVINE HAY FEVER FOR
Max Phase 4 (Approved)
Trade Names OTRIVINE | NAZO-MIST | OTRIVINE HAY FEVER FOR | OTRADROPS | XYLOMET HCL | OTRASPRAY | NEO-SYNEPHRINE II | OTRIVIN HYDROCHLORIDE
Molecular Formula C16H24N2

Additional synonyms for CHEMBL312448 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(cc(C)c1CC2=NCCN2)C(C)(C)C
Standard InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17- ...
Download InChI
Standard InChI Key HUCJFAOMUPXHDK-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL312448

Molecule Features

CHEMBL312448 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Nasal ObstructionD015508HP:0001742Nasal obstruction4ATC
ATC
Common ColdD003139EFO:0007214common cold3ClinicalTrials
Eye ManifestationsD005132EFO:0005751eye allergy4ATC
ATC

Clinical Data

ClinicalTrials.gov XYLOMETAZOLINE
The Cochrane Collaboration XYLOMETAZOLINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL312448. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.992
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.949
CHEMBL5221 Nischarin Rattus norvegicus 0.945
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.943
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.921
CHEMBL266 Alpha-2b adrenergic receptor Rattus norvegicus 0.612
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.608
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.565
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.327



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL5221 Nischarin Rattus norvegicus 1.000
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.999
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.965
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.841
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.835
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.714
CHEMBL266 Alpha-2b adrenergic receptor Rattus norvegicus 0.679
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.255

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
244.4 244.1939 3.15 2 24.39 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.62 4.59 2.62 1 18 0.85

Structural Alerts

There are no structural alerts for CHEMBL312448

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R01 - NASAL PREPARATIONS
R01A - DECONGESTANTS AND OTHER NASAL PREPARATIONS FOR TOPICAL USE
R01AA - Sympathomimetics, plain
R01AA07 - xylometazoline

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01G - DECONGESTANTS AND ANTIALLERGICS
S01GA - Sympathomimetics used as decongestants
S01GA53 - xylometazoline, combinations

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01G - DECONGESTANTS AND ANTIALLERGICS
S01GA - Sympathomimetics used as decongestants
S01GA03 - xylometazoline

R - RESPIRATORY SYSTEM
R01 - NASAL PREPARATIONS
R01A - DECONGESTANTS AND OTHER NASAL PREPARATIONS FOR TOPICAL USE
R01AB - Sympathomimetics, combinations excl. corticosteroids
R01AB06 - xylometazoline

ChemSpider ChemSpider:HUCJFAOMUPXHDK-UHFFFAOYSA-N
PubChem SID: 11111974 SID: 11111975 SID: 174007471 SID: 50100368 SID: 50104259 SID: 90340774
Wikipedia Xylometazoline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL312448



ACToR 526-36-3
BindingDB 30703
ChEBI 10082
DrugBank DB06694
DrugCentral 3658
eMolecules 828796
EPA CompTox Dashboard DTXSID8046957
FDA SRS WPY40FTH8K
Guide to Pharmacology 517
Human Metabolome Database HMDB0015640
IBM Patent System 79C23A121340E2932C5CB67910B34AAA
KEGG Ligand C07913
LINCS LSM-5262
Mcule MCULE-9501725536
MolPort MolPort-000-198-725
Nikkaji J6.660E
PharmGKB PA165958368
PubChem 5709
PubChem: Thomson Pharma 14823275
SureChEMBL SCHEMBL34087
ZINC ZINC000000057534

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/HUCJFAOMUPXHDK-UHFFFAOYSA-N spacer
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