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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL327122
CHEMBL327122
Compound Name METATEROL
ChEMBL Synonyms Metaterol
Max Phase 0
Trade Names
Molecular Formula C11H17NO2

Additional synonyms for CHEMBL327122 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NCC(O)c1cccc(O)c1
Standard InChI InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-4-3-5-10(13)6-9/h3-6, ...
Download InChI
Standard InChI Key LVISWIXSNZQRHA-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL327122

Molecule Features

CHEMBL327122 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov METATEROL
The Cochrane Collaboration METATEROL

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 CHEMBL327122. 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
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.997
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.983
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.982
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.677
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.667
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.578
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.539
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.485
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.425
CHEMBL237 Kappa opioid receptor Homo sapiens 0.273
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.218



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
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.997
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.996
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.980
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.720
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.687
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.679
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.543
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.386
CHEMBL236 Delta opioid receptor Homo sapiens 0.380
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.329

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
195.3 195.1259 1.42 4 52.49 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.76 9.27 .98 -.94 1 14 0.68

Structural Alerts

There are no structural alerts for CHEMBL327122

Compound Cross References

ChemSpider ChemSpider:LVISWIXSNZQRHA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL327122



ACToR 3571-71-9
BindingDB 92679
IBM Patent System 74C4479CF83FAB1FCF91B00CB7D50D46
Nikkaji J8.163I
PubChem 19136
PubChem: Thomson Pharma 15244083
SureChEMBL SCHEMBL249460

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