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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1263
CHEMBL1263
Compound Name SALMETEROL
ChEMBL Synonyms SALMATEROL | GR-33343 G | GR-33343X | GR 33343 G | GR 33343 X | SALMETEROL | SEREVENT | Serevent | SALMETEROL XINAFOATE
Max Phase 4 (Approved)
Trade Names SEREVENT
Molecular Formula C25H37NO4

Additional synonyms for CHEMBL1263 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc2ccccc2
Standard InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-2 ...
Download InChI
Standard InChI Key GIIZNNXWQWCKIB-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL1263

Molecule Features

CHEMBL1263 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Beta-2 adrenergic receptor agonist Beta-2 adrenergic receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication
ASTHMAD001249EFO:0000270ASTHMA4
BRONCHITIS, CHRONICD029481HP:0004469CHRONIC BRONCHITIS4
EMPHYSEMAD004646EFO:0000464EMPHYSEMA4
LUNG DISEASES, OBSTRUCTIVED008173HP:0006536OBSTRUCTIVE LUNG DISEASE4
OBESITY, ABDOMINALD056128EFO:0001073OBESITY2
PULMONARY DISEASE, CHRONIC OBSTRUCTIVED029424EFO:0000341CHRONIC OBSTRUCTIVE PULMONARY DISEASE4
RHINITIS, ALLERGIC, SEASONALD006255EFO:0005854ALLERGIC RHINITIS4

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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 CHEMBL1263. 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
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.997
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.985
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.362
CHEMBL2243 Anandamide amidohydrolase Homo sapiens 0.316
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.300
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.274



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.999
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.999
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.924
CHEMBL2243 Anandamide amidohydrolase Homo sapiens 0.882
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.762
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.749
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.727
CHEMBL3754 Beta-2 adrenergic receptor Rattus norvegicus 0.591
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.513
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.289

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
415.6 415.2723 4.25 16 81.95 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.99 9.26 3.71 1.79 2 30 0.31

Structural Alerts

There are 5 structural alerts for CHEMBL1263. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03A - ADRENERGICS, INHALANTS
R03AC - Selective beta-2-adrenoreceptor agonists
R03AC12 - salmeterol

ChemSpider ChemSpider:GIIZNNXWQWCKIB-UHFFFAOYSA-N
DailyMed salmeterol xinafoate
PubChem SID: 144207133 SID: 26719802
Wikipedia Salmeterol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1263



ACToR 89365-50-4
BindingDB 25771
ChEBI 64064
DrugBank DB00938
DrugCentral 2419
eMolecules 902442 27523850
EPA CompTox Dashboard DTXSID6023571
Guide to Pharmacology 559
Human Metabolome Database HMDB15073
IBM Patent System 0F21D255C577F4311374E5333DC55C80
KEGG Ligand C07241
LINCS LSM-1240
NIH Clinical Collection SAM001247096
Nikkaji J707.866H
PharmGKB PA451300
PubChem 5152
PubChem: Thomson Pharma 14904552
SureChEMBL SCHEMBL4767

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