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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL926
CHEMBL926
Compound Name DOBUTAMINE
ChEMBL Synonyms COMPOUND 81929 | POSIJECT | DOBUTREX | DOBUTAMINE HYDROCHLORIDE | 46236 | Dobutrex | DOBUTAMINE
Max Phase 4 (Approved)
Trade Names DOBUTREX | POSIJECT | DOBUTAMINE HYDROCHLORIDE
Molecular Formula C18H23NO3

Additional synonyms for CHEMBL926 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2
Standard InChI InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15 ...
Download InChI
Standard InChI Key JRWZLRBJNMZMFE-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL926

Molecule Features

CHEMBL926 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Beta-1 adrenergic receptor agonist Beta-1 adrenergic receptor FDA
Beta-2 adrenergic receptor agonist Beta-2 adrenergic receptor FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Heart FailureD006333EFO:0003144heart failure3ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
ClinicalTrials
Acute Lung InjuryD055371EFO:0004610acute lung injury2ClinicalTrials
Shock, SepticD012772EFO:0006834septic shock2ClinicalTrials
Wounds and InjuriesD014947EFO:0000546injury2ClinicalTrials

Clinical Data

ClinicalTrials.gov DOBUTAMINE
The Cochrane Collaboration DOBUTAMINE

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 CHEMBL926. 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
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.984
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.983
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.983
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.979
CHEMBL236 Delta opioid receptor Homo sapiens 0.953
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.948
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.947
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.914
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.912
CHEMBL233 Mu opioid receptor Homo sapiens 0.889
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.866
CHEMBL287 Sigma opioid receptor Homo sapiens 0.852
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.719
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.704
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.685



10uM


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
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL4358 Arachidonate 15-lipoxygenase Oryctolagus cuniculus 1.000
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.999
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.999
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.996
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.996
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.994
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.992
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.975
CHEMBL5043 Endoplasmic reticulum aminopeptidase 2 Homo sapiens 0.963
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.952
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.949
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.945
CHEMBL2885 Carbonic anhydrase III Homo sapiens 0.933

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
301.4 301.1678 2.96 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
9.65 10.37 2.53 -.02 2 22 0.59

Structural Alerts

There are 2 structural alerts for CHEMBL926. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01C - CARDIAC STIMULANTS EXCL. CARDIAC GLYCOSIDES
C01CA - Adrenergic and dopaminergic agents
C01CA07 - dobutamine

ChemSpider ChemSpider:JRWZLRBJNMZMFE-UHFFFAOYSA-N
DailyMed dobutamine hydrochloride
PubChem SID: 104171143 SID: 144203677 SID: 170465050 SID: 26751752 SID: 50104446 SID: 90341592
Wikipedia Dobutamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL926



ACToR 34368-04-2 74753-15-4
BindingDB 50325274
Brenda 166021 11198
ChEBI 4670
DrugBank DB00841
DrugCentral 937
EPA CompTox Dashboard DTXSID3022958
Guide to Pharmacology 535
Human Metabolome Database HMDB0014979
IBM Patent System EE94D046F0E6AA57DFD69C9FB8AD39A6
KEGG Ligand C06967
LINCS LSM-1807
Mcule MCULE-6655494898
MolPort MolPort-006-167-641
Nikkaji J399.069I J29.869G
PharmGKB PA449381
PubChem 36811
PubChem: Thomson Pharma 14825296
SureChEMBL SCHEMBL21237

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