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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL434
CHEMBL434
Compound Name ISOPROTERENOL
ChEMBL Synonyms Norisodrine aerotrol | ISUPREL | ISOPRENALINE | Oriconazole | Medihaler-Iso | Isoprenaline | Imuprel | VAPO-ISO | ISOPROTERENOL HYDROCHLORIDE | Isoproterenol | NORISODRINE | ISOPROTERENOL SULFATE | MEDIHALER-ISO | AEROLONE | ISOPROPYLARTERENOL HYDROCHLORIDE | ISOPROPYLARTERENOL SULFATE | L-ISOPRENALINE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names Imuprel | Isoprenaline | Isoproterenol hydrochloride | Oriconazole | ISUPREL | Norisodrine aerotrol | VAPO-ISO | NORISODRINE | MEDIHALER-ISO | AEROLONE
Molecular Formula C11H17NO3

Additional synonyms for CHEMBL434 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NCC(O)c1ccc(O)c(O)c1
Standard InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3 ...
Download InChI
Standard InChI Key JWZZKOKVBUJMES-UHFFFAOYSA-N

Sources

  • 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


CHEMBL434

Molecule Features

CHEMBL434 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:Y Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adrenergic receptor beta agonist Adrenergic receptor beta DailyMed FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ASTHMAD001249EFO:0000270ASTHMA4DailyMed

Clinical Data

ClinicalTrials.gov ISOPROTERENOL
The Cochrane Collaboration ISOPROTERENOL

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 CHEMBL434. 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
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.996
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.996
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.987
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.986
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.781
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.458
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.214



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3754 Beta-2 adrenergic receptor Rattus norvegicus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.996
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.986
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.946
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.857
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.282
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.277
CHEMBL3402 Alkaline phosphatase placental-like Homo sapiens 0.215

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
211.3 211.1208 1.1 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
9.6 9.26 .32 -1.55 1 15 0.56

Structural Alerts

There are 2 structural alerts for CHEMBL434. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03C - ADRENERGICS FOR SYSTEMIC USE
R03CB - Non-selective beta-adrenoreceptor agonists
R03CB51 - isoprenaline, combinations

C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01C - CARDIAC STIMULANTS EXCL. CARDIAC GLYCOSIDES
C01CA - Adrenergic and dopaminergic agents
C01CA02 - isoprenaline

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03C - ADRENERGICS FOR SYSTEMIC USE
R03CB - Non-selective beta-adrenoreceptor agonists
R03CB01 - isoprenaline

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03A - ADRENERGICS, INHALANTS
R03AB - Non-selective beta-adrenoreceptor agonists
R03AB02 - isoprenaline

ChemSpider ChemSpider:JWZZKOKVBUJMES-UHFFFAOYSA-N
DailyMed isoproterenol hydrochloride isoproterenol sulfate
PubChem SID: 104171176 SID: 144203723 SID: 170464679 SID: 26752240 SID: 50104946 SID: 50111114 SID: 90340610
Wikipedia Isoprenaline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL434



ACToR 7683-59-2 2964-04-7 149-53-1
BindingDB 25392
Brenda 147680 9595 114655 1682 23437 136281
ChEBI 64317
DrugBank DB01064
DrugCentral 1499
eMolecules 901993
EPA CompTox Dashboard DTXSID4023175
Guide to Pharmacology 536
Human Metabolome Database HMDB0015197
IBM Patent System B5DDD360B74DDD8E6059C8278D4D2D46
KEGG Ligand C07056
LINCS LSM-4311
Mcule MCULE-6061231962
Nikkaji J28.477G
PharmGKB PA450121
PubChem 3779
PubChem: Thomson Pharma 14748912
SureChEMBL SCHEMBL4165

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