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Compound Detail

CHEMBL1256400

XYLOMETAZOLINE HYDROCHLORIDE
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Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256400
Name XYLOMETAZOLINE HYDROCHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key YGWFCQYETHJKNX-UHFFFAOYSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL312448
Active Moiety CHEMBL312448

Known Names

Nazo-mist Neo-synephrine ii NSC-757378 Otradrops Otraspray Otrivin hydrochloride Otrivine Otrivine hay fever for Xylomet hcl Xylometazoline hcl Xylometazoline hydrochloride
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
11
Known Names

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
USAN Stem -azoline

Extended Properties

Molecular Formula C16H25ClN2
MW 280.84
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.34

Activity Summary

IC50 9 meas. best 5.3
EC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 6.89 6.89 129.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.3 4.9714 5011.9 7
Unchecked
CHEMBL612545
 IC50 4.71 4.62 19449.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A EC50 = 129.0 nM 6.89 PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serot... -
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 15848.93 nM 4.8 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 15848.93 nM 4.8 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Unchecked IC50 = 19449.0 nM 4.71 PUBCHEM_BIOASSAY: Absorbance-based bacterial cell-based high throughput dose res... -
Unchecked IC50 = 29687.0 nM 4.53 PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... -

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
17417631 10.1038/nchembio873 Unchecked 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine