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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL509336
CHEMBL509336
Compound Name RACTOPAMINE
ChEMBL Synonyms RACTOPAMINE HYDROCHLORIDE | RACTOPAMINE | EL737
Max Phase 0
Trade Names
Molecular Formula C18H23NO3

Additional synonyms for CHEMBL509336 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CCc1ccc(O)cc1)NCC(O)c2ccc(O)cc2
Standard InChI InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22 ...
Download InChI
Standard InChI Key YJQZYXCXBBCEAQ-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL509336

Molecule Features

CHEMBL509336 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 RACTOPAMINE
The Cochrane Collaboration RACTOPAMINE

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 CHEMBL509336. 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
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 1.000
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 1.000
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.989
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.950
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.634
CHEMBL338 Dopamine transporter Rattus norvegicus 0.542
CHEMBL287 Sigma opioid receptor Homo sapiens 0.395
CHEMBL2382 Calpain 2 Homo sapiens 0.345
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.286
CHEMBL1944 Neprilysin Homo sapiens 0.283
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.236



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL3754 Beta-2 adrenergic receptor Rattus norvegicus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 1.000
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.999
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.999
CHEMBL338 Dopamine transporter Rattus norvegicus 0.839
CHEMBL4358 Arachidonate 15-lipoxygenase Oryctolagus cuniculus 0.806
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.714
CHEMBL2323 Cathepsin B Bos taurus 0.699
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.651
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.518
CHEMBL287 Sigma opioid receptor Homo sapiens 0.467

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
301.4 301.1678 3.11 7 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
9.97 9.23 2.2 .31 2 22 0.63

Structural Alerts

There are 1 structural alerts for CHEMBL509336. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YJQZYXCXBBCEAQ-UHFFFAOYSA-N
PubChem SID: 26758024
Wikipedia Ractopamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL509336



ACToR 97825-25-7
BindingDB 27959
ChEBI 82647
eMolecules 902385
EPA CompTox Dashboard DTXSID7048378
IBM Patent System 267BCEBAE8993F2A5D916A2583F52392
Nikkaji J453.180I
PubChem 56052
PubChem: Thomson Pharma 14873840
SureChEMBL SCHEMBL144797

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