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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1363
CHEMBL1363
Compound Name ARFORMOTEROL
ChEMBL Synonyms BROVANA | ARFORMOTEROL | BD-40A | ARFORMOTEROL TARTRATE | YM-08316 | CGP-25827A
Max Phase 4 (Approved)
Trade Names BROVANA
Molecular Formula C19H24N2O4

Additional synonyms for CHEMBL1363 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(C[C@@H](C)NC[C@H](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-YJYMSZOUSA-N

Sources

  • AstraZeneca Deposited Data
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1363

Molecule Features

CHEMBL1363 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer 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 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Bronchitis, ChronicD029481EFO:0006505chronic bronchitis3ClinicalTrials
Pulmonary Disease, Chronic ObstructiveD029424EFO:0000341chronic obstructive pulmonary disease4ClinicalTrials
DailyMed
EmphysemaD004646EFO:0000464emphysema4ClinicalTrials
DailyMed

Clinical Data

ClinicalTrials.gov ARFORMOTEROL
The Cochrane Collaboration ARFORMOTEROL

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 CHEMBL1363. 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 CHEMBL1363. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BPZSYCZIITTYBL-YJYMSZOUSA-N
DailyMed arformoterol tartrate
Wikipedia Formoterol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1363



ACToR 67346-49-0 208102-40-3 73573-87-2
BindingDB 50151720
ChEBI 408174
ChemicalBook CB7722411
DrugBank DB01274
DrugCentral 4943
EPA CompTox Dashboard DTXSID1023077 DTXSID40110071
FDA SRS F91H02EBWT
Guide to Pharmacology 7479
Human Metabolome Database HMDB0015399
IBM Patent System 862DED2EF41AE437A6E86D3EE11F9E4E
MolPort MolPort-003-847-486
Nikkaji J245.605B
PharmGKB PA164743977
PubChem 3083544
PubChem: Thomson Pharma 14900508 14827391
SureChEMBL SCHEMBL4247
ZINC ZINC000002599970

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