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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

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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL53929

Alternate Forms of Compound in ChEMBL


CHEMBL53929

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 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.998
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.997
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.969
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.840
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.788
CHEMBL3833 Trace amine-associated receptor 1 Rattus norvegicus 0.607
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.523
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 0.431
CHEMBL242 Estrogen receptor beta Homo sapiens 0.387
CHEMBL3437 Amine oxidase, copper containing Homo sapiens 0.268
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.205



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3754 Beta-2 adrenergic receptor Rattus norvegicus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
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 0.998
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.987
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.972
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.958
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.755
CHEMBL3833 Trace amine-associated receptor 1 Rattus norvegicus 0.617
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.483
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.429
CHEMBL242 Estrogen receptor beta Homo sapiens 0.361
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.353
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.318
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 0.261
CHEMBL3437 Amine oxidase, copper containing Homo sapiens 0.251
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.202
CHEMBL3222 Delta opioid receptor Mus musculus 0.201

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

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: 90341287
Wikipedia Octopamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL53929



ACToR 104-14-3
BindinDB 32764
ChEBI 17134
eMolecules 1883549
Guide to Pharmacology 2149
IBM Patent System 3E4398A7F242ED84A2B609E91B6655D9
IBM Patents US4719223 WO2007070606A3 WO2010042870A1 EP2263459A1 WO2006083780A2 US20010026926 WO2008144061A2 US20060024658 US6667327 WO2006014484A2 US20050143260 WO2006113602A2 EP2240454A1 US20090263461 US20040077090 EP1319070A2 EP0924194B1 US6951884 WO2006113557A2 WO2002040670A2 EP1542971A1 US4772723 WO2003051400A1 US20040116707 US20060263403 WO2004113545A1 US20090226450 EP0382533A1 US5993836 EP1885708A2 WO2006127426A3 WO2006097197A1 US20040110814 US20100205767 US7544706 WO2007081553A2 US20050222345 US6903095 EP0029715A1 US20070207222 EP0946561B1 WO2003061596A2 WO1995008529A1 US20090298934 WO2010045651A1 US7048949 US6841145 US20050196418 EP2263461A1 EP0288488A1 WO2008030651A1 US4883801 WO2009043355A2 EP0962537A2 US7223533 US20080167318 US20070148131 US20080261920 WO2006101940A2 US20070020192 US5366975 WO2009070777A1 EP1778012A2 US20070141644 WO2010124089A2 WO2007053596A1 US7083958 US20100210601 US7803838 EP1051195A1 EP0911039A2 EP1199935B1 WO2008002602A1 US20080214451 US20090176747 US20050166270 EP1601366A1 US7838552 US20030022183 US20100210465 US7173023 EP0371732A1 US20020151046 US4275150 US7056685 US20100204281 US6524856 EP2083920A1 EP1294766A2 US20050170024 US20070167506 EP0180634A1 WO2008036846A2 US20020102215 WO2007030538A2 WO2009152344A2 US7250175 US5929209 US20030100057 US5919369
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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