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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1256786
CHEMBL1256786
Compound Name FORMOTEROL
ChEMBL Synonyms FORMOTEROL | BD 40A | PERFOROMIST | OXIS 12 | FORMOTEROL FUMARATE DIHYDRATE | Performist | YM-08316 | OXIS 6 | EFORMOTEROL | CGP 25827A | FORMOTEROL FUMARATE | ATIMOS MODULITE | FORADIL | Foradil | FORADIL CERTIHALER
Max Phase 4 (Approved)
Trade Names FORADIL CERTIHALER | Performist | ATIMOS MODULITE | OXIS 12 | PERFOROMIST | OXIS 6 | FORADIL
Molecular Formula C19H24N2O4

Additional synonyms for CHEMBL1256786 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1
Standard InChI InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(2 ...
Download InChI
Standard InChI Key BPZSYCZIITTYBL-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1256786

Molecule Features

CHEMBL1256786 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:Y Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Respiratory Distress Syndrome, AdultD012128EFO:1000637acute respiratory distress syndrome2ClinicalTrials
Lung Diseases, ObstructiveD008173HP:0006536obstructive lung disease4ATC
EmphysemaD004646EFO:0000464emphysema3ClinicalTrials
HypersensitivityD006967EFO:0003785allergy2ClinicalTrials
Tobacco Use DisorderD014029EFO:0003768nicotine dependence3ClinicalTrials
Lung NeoplasmsD008175EFO:0001071lung carcinoma1ClinicalTrials
Pulmonary Disease, Chronic ObstructiveD029424EFO:0000341chronic obstructive pulmonary disease4ClinicalTrials
DailyMed
DailyMed
DailyMed
ClinicalTrials
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease2ClinicalTrials
AsthmaD001249EFO:0000270asthma4ClinicalTrials
DailyMed
Bronchiolitis ObliteransD001989EFO:0007183bronchiolitis obliterans2ClinicalTrials

Clinical Data

ClinicalTrials.gov FORMOTEROL
The Cochrane Collaboration FORMOTEROL

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 CHEMBL1256786. 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
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.966
CHEMBL275 Phosphodiesterase 4B Homo sapiens 0.860
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.504
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.254
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.231



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
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.990
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.977
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.919
CHEMBL275 Phosphodiesterase 4B Homo sapiens 0.274

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
344.4 344.1736 2.22 9 90.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.95 1.82 2.03 .37 2 25 0.41

Structural Alerts

There are 5 structural alerts for CHEMBL1256786. 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
R03AC13 - formoterol

ChemSpider ChemSpider:BPZSYCZIITTYBL-UHFFFAOYSA-N
DailyMed formoterol fumarate formoterol fumarate dihydrate
PubChem SID: 50125837

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1256786



ACToR 128954-45-0
BindingDB 86453
ChEBI 63082
DrugBank DB00983
DrugCentral 1239
eMolecules 901916
Guide to Pharmacology 3465
Human Metabolome Database HMDB0015118
IBM Patent System D29F51A7E71E1A71DF4D849EB1965565
KEGG Ligand C07805
MolPort MolPort-005-934-219
PharmGKB PA134687907
PubChem 3410
PubChem: Thomson Pharma 14875897
SureChEMBL SCHEMBL349579

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