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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL545437
CHEMBL545437
Compound Name AMIBEGRON HYDROCHLORIDE
ChEMBL Synonyms AMIBEGRON HYDROCHLORIDE | SR58611A | SR-58611A
Max Phase 3
Trade Names
Molecular Formula C22H27Cl2NO4

Additional synonyms for CHEMBL545437 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CCOC(=O)COc1ccc2CC[C@@H](Cc2c1)NC[C@H](O)c3cccc(Cl)c3
Standard InChI InChI=1S/C22H26ClNO4.ClH/c1-2-27-22(26)14-28-20-9-7-15-6-8-1 ...
Download InChI
Standard InChI Key NQIZCDQCNYCVAS-RQBPZYBGSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL545437

Molecule Features

CHEMBL545437 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Beta-3 adrenergic receptor agonist Beta-3 adrenergic receptor PubMed

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 CHEMBL545437. 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
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.997
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.995

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.994
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.992

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
403.9 403.155 3.46 8 67.79 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.67 8.77 4.11 2.7 2 28 0.66

Structural Alerts

There are 2 structural alerts for CHEMBL545437. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NQIZCDQCNYCVAS-RQBPZYBGSA-N
Wikipedia Amibegron

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL545437



ACToR 121524-09-2
BindingDB 50212977
eMolecules 36500859
FDA SRS N910CJ679E
MolPort MolPort-023-277-019
PubChem 67108482 121888
PubChem: Thomson Pharma 14905889 14808038
SureChEMBL SCHEMBL1650845

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