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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL156901
CHEMBL156901
Compound Name MOPROLOL
ChEMBL Synonyms Moprolol
Max Phase 0
Trade Names
Molecular Formula C13H21NO3

Additional synonyms for CHEMBL156901 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1OCC(O)CNC(C)C
Standard InChI InChI=1S/C13H21NO3/c1-10(2)14-8-11(15)9-17-13-7-5-4-6-12(13) ...
Download InChI
Standard InChI Key LFTFGCDECFPSQD-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL156901

Molecule Features

CHEMBL156901 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 MOPROLOL
The Cochrane Collaboration MOPROLOL

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 CHEMBL156901. 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
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL4302 P-glycoprotein 1 Homo sapiens 1.000
CHEMBL1878 Calcium sensing receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.990
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.909
CHEMBL3815 Squalene synthetase Rattus norvegicus 0.589
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.512
CHEMBL228 Serotonin transporter Homo sapiens 0.265
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.215
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.210



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL1878 Calcium sensing receptor Homo sapiens 1.000
CHEMBL4302 P-glycoprotein 1 Homo sapiens 1.000
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.998
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.990
CHEMBL3815 Squalene synthetase Rattus norvegicus 0.937
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.930
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.646
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.489
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.454
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.215

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
239.3 239.1521 1.43 7 50.72 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.89 9.44 1.62 -.49 1 17 0.76

Structural Alerts

There are 1 structural alerts for CHEMBL156901. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LFTFGCDECFPSQD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL156901



ACToR 77164-19-3 81562-77-8 5741-22-0
ChEBI 134974
DrugCentral 1839
eMolecules 10231011
Human Metabolome Database HMDB0041935
IBM Patent System A153811A8A07C99887B9AEAFFFA183F6
Mcule MCULE-3527798315
MolPort MolPort-005-933-141
Nikkaji J8.057H
PubChem 71213
PubChem: Thomson Pharma 14847409
SureChEMBL SCHEMBL80724

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