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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL53929
CHEMBL53929
Compound Name OCTOPAMINE
ChEMBL Synonyms ND 50 | OCTOPAMINE
Max Phase 0
Trade Names
Molecular Formula C8H11NO2

Additional synonyms for CHEMBL53929 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCC(O)c1ccc(O)cc1
Standard InChI InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5 ...
Download InChI
Standard InChI Key QHGUCRYDKWKLMG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL53929

Molecule Features

CHEMBL53929 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
CARDIOVASCULAR DISEASESD002318EFO:0000319CARDIOVASCULAR DISEASE4ATC

Clinical Data

ClinicalTrials.gov OCTOPAMINE
The Cochrane Collaboration OCTOPAMINE

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 CHEMBL53929. 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 0.999
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.998
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.998
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.970
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.792
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.785
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.727
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.583
CHEMBL242 Estrogen receptor beta Homo sapiens 0.582
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 0.417
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.210



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3754 Beta-2 adrenergic receptor Rattus norvegicus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.999
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.999
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.998
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.997
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.974
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.969
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.911
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.715
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.696
CHEMBL242 Estrogen receptor beta Homo sapiens 0.600
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.510
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.415
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.367
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.360
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 0.208

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
153.2 153.079 0.18 2 66.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 3 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.97 8.66 -.59 -2.45 1 11 0.57

Structural Alerts

There are no structural alerts for CHEMBL53929

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01C - CARDIAC STIMULANTS EXCL. CARDIAC GLYCOSIDES
C01CA - Adrenergic and dopaminergic agents
C01CA18 - octopamine

ChemSpider ChemSpider:QHGUCRYDKWKLMG-UHFFFAOYSA-N
PubChem SID: 104171205 SID: 144203766 SID: 170465959 SID: 90341287
Wikipedia Octopamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL53929



ACToR 104-14-3
BindingDB 32764
Brenda 1759 113348 95569 44657 114654
ChEBI 17134
DrugCentral 3396
eMolecules 1883549
EPA CompTox Dashboard DTXSID7043873
Guide to Pharmacology 2149
IBM Patent System 3E4398A7F242ED84A2B609E91B6655D9
LINCS LSM-4975
Mcule MCULE-8007176625
MolPort MolPort-002-052-044
Nikkaji J5.024E
PubChem 4581
PubChem: Thomson Pharma 15170928
SureChEMBL SCHEMBL22605

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