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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL49080
CHEMBL49080
Compound Name CLENBUTEROL
ChEMBL Synonyms CLENBUTEROL | CLENBUTEROL HYDROCHLORIDE | SPIROPENT MITE | SPIROPENT | NAB 365
Max Phase 4 (Approved)
Trade Names SPIROPENT | SPIROPENT MITE
Molecular Formula C12H18Cl2N2O

Additional synonyms for CHEMBL49080 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
Standard InChI InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9( ...
Download InChI
Standard InChI Key STJMRWALKKWQGH-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL49080

Molecule Features

CHEMBL49080 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:N Black Box:N Availability Type:Unknown

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Lung Diseases, ObstructiveD008173HP:0006536obstructive lung disease4ATC
ATC
Glycogen Storage Disease Type IID006009Orphanet:365Glycogen storage disease due to acid maltase deficiency1ClinicalTrials

Clinical Data

ClinicalTrials.gov CLENBUTEROL
The Cochrane Collaboration CLENBUTEROL

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 CHEMBL49080. 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
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.999
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.999
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.962



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
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.999
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.999
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.999
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.242

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
277.2 276.0796 3 3 58.28 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 3 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.29 9.52 2.63 .58 1 17 0.74

Structural Alerts

There are 3 structural alerts for CHEMBL49080. 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
R03AC14 - clenbuterol

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03C - ADRENERGICS FOR SYSTEMIC USE
R03CC - Selective beta-2-adrenoreceptor agonists
R03CC13 - clenbuterol

ChemSpider ChemSpider:STJMRWALKKWQGH-UHFFFAOYSA-N
PubChem SID: 144205569 SID: 170465955 SID: 26756514 SID: 29216418
Wikipedia Clenbuterol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL49080



ACToR 50306-03-1 50499-60-0 37148-27-9
BindingDB 27958
ChEBI 174690
DrugBank DB01407
DrugCentral 673
eMolecules 901664 26754555
EPA CompTox Dashboard DTXSID7022833
Human Metabolome Database HMDB0015477
IBM Patent System C9CC31B5B6D9D38D86B39B70A81FAD03
LINCS LSM-5144
Nikkaji J261.530D J19.704A
PharmGKB PA164745640
PubChem 2783
PubChem: Thomson Pharma 15222099
SureChEMBL SCHEMBL4722

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