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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 WO2000063425A2 US4892871 US5344776 US5879902 EP0885008A1 US6004569 WO2000063427A2 WO1985005008A1 US4108973 WO1998058076A1 US3966813 US4678775 EP0384266A2 US4783457 US5474898 EP0345572A2 WO2000048636A1 EP0384267B1 US5319142 EP0706797A3 WO1998054971A1 WO1993000811A1 EP0484325A1 EP0149405A2 WO1999021891A1 EP0179881A1 US4902690 WO2000075322A1 WO1996025163A1 US4591551 US5541082 WO1998014200A1 EP0706797A2 EP0384266B1
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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