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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL714
CHEMBL714
Compound Name ALBUTEROL
ChEMBL Synonyms PROAIR HFA | COMBIVENT | COBUTOLIN | VENTMAX SR | LIBETIST | SALBUTAMOL SULFATE | PROAIR RESPICLICK | VENTOLIN CR | Accuneb | ASMAVENT | ASMASAL SPACEHALER | AIROMIR | VOSPIRE ER | SCH 13949W SULFATE | Ventolin HFA | VOLMAX | SALIPRANEB | SALBULIN NOVOLIZER | RIMASAL | PROVENTIL-HFA | PROVENTIL | KENTAMOL | Duoneb | ASMASAL CLICKHALER | VENTOLIN HFA | ACCUNEB | STERI-NEB SALAMOL | SALBUTAMOL | SALAPIN | IPRAMOL STERI-NEB | VENTOLIN ROTACAPS | SCH-13949W | VENTOLIN E-BREATHE | Proventil HFA | Proair HFA | MAXIVENT | ALBUTEROL | AEROLIN | VENTODISKS | SALBUVENT | ASMAVEN | PROAIR | ALBUTEROL SULFATE | VENTOLIN | SALAMOL E-BREATHE | AEROLIN AUTO | AEROLIN 400 | COMBIVENT UDVS | AIRSALB
Max Phase 4 (Approved)
Trade Names PROAIR HFA | AEROLIN 400 | AIRSALB | COMBIVENT UDVS | PROAIR RESPICLICK | COBUTOLIN | COMBIVENT | LIBETIST | VENTMAX SR | VOSPIRE ER | AIROMIR | ASMASAL SPACEHALER | ASMAVENT | VENTOLIN CR | ACCUNEB | PROVENTIL | PROVENTIL-HFA | VENTOLIN HFA | VOLMAX | ASMASAL CLICKHALER | KENTAMOL | RIMASAL | SALBULIN NOVOLIZER | SALIPRANEB | Ventolin HFA | VENTOLIN ROTACAPS | IPRAMOL STERI-NEB | SALAPIN | STERI-NEB SALAMOL | AEROLIN | ALBUTEROL | MAXIVENT | Proair HFA | Proventil HFA | VENTOLIN E-BREATHE | ALBUTEROL SULFATE | PROAIR | ASMAVEN | SALBUVENT | VENTODISKS | VENTOLIN | AEROLIN AUTO | SALAMOL E-BREATHE
Molecular Formula C13H21NO3

Additional synonyms for CHEMBL714 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
Standard InChI InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8 ...
Download InChI
Standard InChI Key NDAUXUAQIAJITI-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • 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


CHEMBL714

Molecule Features

CHEMBL714 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y 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
AsthmaD001249EFO:0000270asthma4ClinicalTrials
ClinicalTrials
DailyMed
DailyMed
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Respiratory InsufficiencyD0121312ClinicalTrials
Bronchial SpasmD0019864DailyMed
DailyMed
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DailyMed
DailyMed
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DailyMed
DailyMed
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DailyMed
DailyMed
DailyMed
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DailyMed
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DailyMed
DailyMed
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DailyMed
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DailyMed
Diabetes MellitusD003920EFO:0000400diabetes mellitus1ClinicalTrials
Dysautonomia, FamilialD004402Orphanet:1764Familial dysautonomia3ClinicalTrials
HypersensitivityD006967EFO:0003785allergy2ClinicalTrials
Pulmonary Disease, Chronic ObstructiveD029424EFO:0000341chronic obstructive pulmonary disease4ClinicalTrials
DailyMed
DailyMed
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DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
FDA
ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0003956seasonal allergic rhinitis3ClinicalTrials
Lung DiseasesD008171EFO:0003818lung disease1ClinicalTrials
Asthma, Exercise-InducedD001250EFO:0000270asthma4DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
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DailyMed
Depressive DisorderD003866EFO:0003761unipolar depression1ClinicalTrials
Lung Diseases, ObstructiveD008173HP:0006536obstructive lung disease4ATC
ATC
LymphangioleiomyomatosisD018192Orphanet:538Lymphangioleiomyomatosis2ClinicalTrials
Bronchial SpasmD001986EFO:0000270asthma4FDA
Myasthenic Syndromes, CongenitalD020294Orphanet:590Congenital myasthenic syndromes1ClinicalTrials
DiseaseD0041944DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
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DailyMed
DailyMed
DailyMed
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Pulmonary EdemaD011654EFO:1001134pulmonary edema2ClinicalTrials
Respiratory Distress Syndrome, AdultD012128EFO:1000637acute respiratory distress syndrome2ClinicalTrials
BronchiolitisD001988HP:0011950Bronchiolitis2ClinicalTrials
Familial Primary Pulmonary HypertensionD065627Orphanet:275766Idiopathic pulmonary arterial hypertension2ClinicalTrials
Hypertension, PulmonaryD006976EFO:0001361pulmonary hypertension3ClinicalTrials
Memory DisordersD008569EFO:0001072memory impairment2ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease1ClinicalTrials
Glycogen Storage Disease Type IID006009Orphanet:365Glycogen storage disease due to acid maltase deficiency1ClinicalTrials
Heart FailureD006333EFO:0000373congestive heart failure3ClinicalTrials
Idiopathic Pulmonary FibrosisD054990EFO:0000768idiopathic pulmonary fibrosis1ClinicalTrials
Spinal Cord InjuriesD013119EFO:1001919Spinal cord injury2ClinicalTrials

Clinical Data

ClinicalTrials.gov ALBUTEROL
The Cochrane Collaboration ALBUTEROL

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 CHEMBL714. 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
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 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
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.846
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.752



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.999
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.987
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.249

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
239.3 239.1521 1.31 4 72.72 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.99 9.62 .69 -1.44 1 17 0.64

Structural Alerts

There are no structural alerts for CHEMBL714

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03C - ADRENERGICS FOR SYSTEMIC USE
R03CC - Selective beta-2-adrenoreceptor agonists
R03CC02 - salbutamol

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03A - ADRENERGICS, INHALANTS
R03AC - Selective beta-2-adrenoreceptor agonists
R03AC02 - salbutamol

ChemSpider ChemSpider:NDAUXUAQIAJITI-UHFFFAOYSA-N
DailyMed albuterol albuterol sulfate
PubChem SID: 104171238 SID: 144203817 SID: 170465034 SID: 50104505 SID: 90340718 SID: 90341530
Wikipedia Salbutamol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL714



ACToR 18559-94-9 35763-26-9
BindingDB 25769
Brenda 63162 114657
ChEBI 2549
ChemicalBook CB3129524
DrugBank DB01001
DrugCentral 105
eMolecules 511751 26756445
EPA CompTox Dashboard DTXSID5021255
Guide to Pharmacology 558
Human Metabolome Database HMDB0001937
IBM Patent System B6BD3BB452FF3568190FEA9EA01FE63A
LINCS LSM-5178
Mcule MCULE-4493408325
MolPort MolPort-001-838-925
Nikkaji J10.899E
PharmGKB PA448068
PubChem 2083
PubChem: Thomson Pharma 14749528
SureChEMBL SCHEMBL4913

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