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Compound Detail

CHEMBL312448

XYLOMETAZOLINE
🧪 Phase III
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🧪 Phase III
Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312448
Name XYLOMETAZOLINE
Phase Phase III
Structure Type MOL
InChI Key HUCJFAOMUPXHDK-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Balminil Xilometazolina Xylometazoline
7
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
3
Known Names
3
Indications
1
Mechanisms

Molecular Properties

244.4
MW (Da)
3.15
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -azoline

Extended Properties

Molecular Formula C16H24N2
MW 244.38
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.34

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Adrenergic receptor alpha agonist AGONIST Adrenergic receptor alpha ✓ ✓

Indications

Eye Manifestations Nasal Obstruction Common Cold

ATC Classification

R01AA07
xylometazoline
Level 1: RESPIRATORY SYSTEM
Level 2: NASAL PREPARATIONS
R01AB06
xylometazoline
Level 1: RESPIRATORY SYSTEM
Level 2: NASAL PREPARATIONS
S01GA03
xylometazoline
Level 1: SENSORY ORGANS
Level 2: OPHTHALMOLOGICALS
S01GA53
xylometazoline, combinations
Level 1: SENSORY ORGANS
Level 2: OPHTHALMOLOGICALS

Activity Summary

Ki 7 meas. best 9.15
IC50 2 meas. best 7.64
EC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 9.15 9.15 0.7 2
Adrenergic receptor alpha
CHEMBL2094111
 Ki 8.32 8.32 4.8 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.89 7.87 13.0 2
Adrenergic receptor alpha-2
CHEMBL2093864
 IC50 7.64 7.64 23.0 1
Adrenergic receptor alpha
CHEMBL2095203
 Ki 7.04 7.04 91.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.04 7.04 91.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 6.43 6.43 369.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 0.7 nM 9.15 Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT tr... 9632357
5-hydroxytryptamine receptor 1D Ki = 0.7 nM 9.15 Binding affinity towards human 5-hydroxytryptamine 1D receptor 15324890
Adrenergic receptor alpha Ki = 4.8 nM 8.32 Displacement of [3H]clonidine from alpha-adrenergic receptor in rat brain 42798
5-hydroxytryptamine receptor 1B Ki = 13.0 nM 7.89 Binding affinity towards human 5-hydroxytryptamine 1B receptor 15324890
5-hydroxytryptamine receptor 1B Ki = 14.0 nM 7.85 Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT tr... 9632357
Adrenergic receptor alpha-2 IC50 = 23.0 nM 7.64 Binding affinity against Alpha-2 adrenergic receptor is the ability to inhibit t... 6142954
Adrenergic receptor alpha Ki = 91.0 nM 7.04 Binding affinity towards Alpha-1 adrenergic receptor 9632357
Alpha-1A adrenergic receptor Ki = 91.0 nM 7.04 Binding affinity towards human Alpha-1 adrenergic receptor 15324890
5-hydroxytryptamine receptor 1D EC50 = 369.0 nM 6.43 Tested for 5-hydroxytryptamine 1D like receptor-mediated vascular effect in rabb... 9632357
Adrenergic receptor alpha-1 IC50 = 580.0 nM 6.24 Binding affinity against alpha-1 adrenergic receptor is the ability to inhibit t... 6142954

Literature References

PubMed DOI Target Context # Activities
9632357 10.1021/jm970513p 5-hydroxytryptamine receptor 1D 4
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 4
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 3
9632357 10.1021/jm970513p 5-hydroxytryptamine receptor 1B 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 3
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 2
6142954 10.1021/jm00370a011 Oryctolagus cuniculus 2
6264080 10.1021/jm00137a006 Adrenergic receptor alpha 2
37468498 10.1038/s41467-023-40064-9 Beta-1 adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 2
37468498 10.1038/s41467-023-40064-9 Beta-2 adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2

Data from ChEMBL 36 via Core Engine