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Compound Detail

CHEMBL1082607

SALMETEROL XINAFOATE
💊 Approved Drug
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💊 Approved Drug
O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1082607
Name SALMETEROL XINAFOATE
Phase Approved
Structure Type MOL
InChI Key XTZNCVSCVHTPAI-UHFFFAOYSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL1263
Active Moiety CHEMBL1263

Known Names

GR 33343 G GR-33343 G GR-33343X LIPO-202 Salmeterol 1-hydroxy-2-naphthoate Salmeterol xinafoate Salmeterol xinafoate component of advair Salmeterol xinafoate component of advair hfa Salmeterol xinafoate component of airduo respiclick Salmeterol xinafoate component of lipo-102 Serevent
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
11
Known Names
7
Indications
1
Mechanisms

Molecular Properties

415.6
MW (Da)
4.11
ALogP
5
HBA
4
HBD
82.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1994
Availability Prescription
Chirality Racemic

Routes of Administration

Topical

Flags

Black Box Warning
USAN Stem sal-; -terol
USAN Year 1990

Extended Properties

Molecular Formula C36H45NO7
MW 603.76
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.20

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Beta-2 adrenergic receptor agonist AGONIST Beta-2 adrenergic receptor ✓ ✓

Indications

Asthma Asthma, Exercise-Induced Bronchial Spasm Bronchitis, Chronic Emphysema Pulmonary Disease, Chronic Obstructive Obesity

Drug Warnings

Black Box Warning
respiratory toxicity
Country: United States

Activity Summary

IC50 7 meas. best 5.2
EC50 1 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.35 8.35 4.5 1
Plasmodium falciparum
CHEMBL364
 IC50 5.2 5.0 6309.6 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 4.49 nM 8.35 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -
Plasmodium falciparum IC50 = 6309.57 nM 5.2 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 3D7 after 72 hrs by SYBR g... 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 GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
20185316 10.1016/j.bmc.2010.01.068 Leishmania mexicana 1
23956101 10.1093/toxsci/kft176 Bile salt export pump 1
20185316 10.1016/j.bmc.2010.01.068 Cryptosporidium parvum 1
20185316 10.1016/j.bmc.2010.01.068 Entamoeba histolytica 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania amazonensis 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania donovani 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania infantum 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania major 1
20462258 10.1021/jm100326d ADMET 1
20185316 10.1016/j.bmc.2010.01.068 NON-PROTEIN TARGET 1
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1
20185316 10.1016/j.bmc.2010.01.068 Pneumocystis carinii 1
20185316 10.1016/j.bmc.2010.01.068 Toxoplasma gondii 1
20185316 10.1016/j.bmc.2010.01.068 Trichomonas vaginalis 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei brucei 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei rhodesiense 1

Data from ChEMBL 36 via Core Engine