ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1760
CHEMBL1760
Compound Name TERBUTALINE
ChEMBL Synonyms Brethaire | Brethine | MONOVENT | MONOVENT SA | TERBUTALINE SULPHATE | Bricanyl | KWD 2019 | BRICANYL SA | BRICANYL | TERBASMIN | BRETHINE | BRETHAIRE | KWD-2019 | TERBUTALINE SULFATE | Terbutaline
Max Phase 4 (Approved)
Trade Names MONOVENT SA | MONOVENT | BRICANYL | BRICANYL SA | BRETHAIRE | BRETHINE | TERBASMIN | TERBUTALINE SULFATE
Molecular Formula C12H19NO3

Additional synonyms for CHEMBL1760 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NCC(O)c1cc(O)cc(O)c1
Standard InChI InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8 ...
Download InChI
Standard InChI Key XWTYSIMOBUGWOL-UHFFFAOYSA-N

Sources

  • 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


CHEMBL1760

Molecule Features

CHEMBL1760 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:Y 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
AsthmaD001249EFO:0000270asthma4ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
Lung Diseases, ObstructiveD008173HP:0006536obstructive lung disease4ATC
ATC
ATC
NeuralgiaD009437EFO:0005762neuropathic pain2ClinicalTrials
Diabetes Mellitus, Type 1D003922EFO:0001359type I diabetes mellitus1ClinicalTrials

Clinical Data

ClinicalTrials.gov TERBUTALINE
The Cochrane Collaboration TERBUTALINE

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 CHEMBL1760. 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
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 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 0.999
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.872
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.494



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
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.979
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.501
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.341

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
225.3 225.1365 1.52 3 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
9.11 9.65 .7 -1.44 1 16 0.63

Structural Alerts

There are no structural alerts for CHEMBL1760

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03C - ADRENERGICS FOR SYSTEMIC USE
R03CC - Selective beta-2-adrenoreceptor agonists
R03CC53 - terbutaline, combinations

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03C - ADRENERGICS FOR SYSTEMIC USE
R03CC - Selective beta-2-adrenoreceptor agonists
R03CC03 - terbutaline

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03A - ADRENERGICS, INHALANTS
R03AC - Selective beta-2-adrenoreceptor agonists
R03AC03 - terbutaline

ChemSpider ChemSpider:XWTYSIMOBUGWOL-UHFFFAOYSA-N
DailyMed terbutaline sulfate
PubChem SID: 90341646
Wikipedia Terbutaline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1760



ACToR 46719-29-3 23031-25-6
BindingDB 25770
ChEBI 9449
DrugBank DB00871
DrugCentral 2598
eMolecules 31228026 27524076
EPA CompTox Dashboard DTXSID7021310
Guide to Pharmacology 560
Human Metabolome Database HMDB0015009
IBM Patent System 329A79137752DA7CC9C8CE8F8C14D216
KEGG Ligand C07129
LINCS LSM-5065
Mcule MCULE-3821114202
Nikkaji J11.466I
PharmGKB PA451616
PubChem 5403
PubChem: Thomson Pharma 15220540
SureChEMBL SCHEMBL4391

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