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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL59
CHEMBL59
Compound Name DOPAMINE
ChEMBL Synonyms Sabax Dopamin | Intropin | Parcopa | ASL-279 | Dopamin-Natterman | INTROPIN | DOPAMINE HYDROCHLORIDE | Dynatra | DOPAMINE | Carbilev | Sinemet
Max Phase 4 (Approved)
Trade Names Sabax Dopamin | Dopamine hydrochloride | Dopamin-Natterman | INTROPIN | Dynatra
Molecular Formula C8H11NO2

Additional synonyms for CHEMBL59 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCc1ccc(O)c(O)c1
Standard InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3 ...
Download InChI
Standard InChI Key VYFYYTLLBUKUHU-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL59

Molecule Features

CHEMBL59 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PARKINSON DISEASED010300EFO:0002508PARKINSON'S DISEASE3ClinicalTrials

Clinical Data

ClinicalTrials.gov DOPAMINE
The Cochrane Collaboration DOPAMINE

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 CHEMBL59. 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
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.998
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.998
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.991
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.986
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.929
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.911
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 0.821
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.767
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.743
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.712
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.694
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.686
CHEMBL5855 Serine/threonine-protein kinase Nek1 Homo sapiens 0.667
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.640
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 0.590
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.505
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.500
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.372
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.358
CHEMBL242 Estrogen receptor beta Homo sapiens 0.346



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.999
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.999
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.997
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.995
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.994
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.992
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.991
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.978
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.969
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.962
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.955
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.928
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 0.914
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 0.871
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.868
CHEMBL6152 Alpha-synuclein Homo sapiens 0.813
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.732
CHEMBL2980 Arachidonate 5-lipoxygenase Bos taurus 0.727
CHEMBL3402 Alkaline phosphatase placental-like Homo sapiens 0.668
CHEMBL5855 Serine/threonine-protein kinase Nek1 Homo sapiens 0.663

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
153.2 153.079 0.77 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
9.39 10.11 .05 -2.21 1 11 0.55

Structural Alerts

There are 2 structural alerts for CHEMBL59. 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
C01CA04 - dopamine

ChemSpider ChemSpider:VYFYYTLLBUKUHU-UHFFFAOYSA-N
DailyMed dopamine hydrochloride
PubChem SID: 104171172 SID: 11111282 SID: 124880336 SID: 124880337 SID: 124880340 SID: 144203718 SID: 170464942 SID: 26750067 SID: 26753786 SID: 26753787 SID: 50107800 SID: 57288369 SID: 90341661
Wikipedia Dopamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL59



ACToR 50444-17-2 51-61-6
Atlas dopamine
BindingDB 55121
Brenda 32437 12331 44243 30584 6038 43243 106358 242 107597
ChEBI 18243
DrugBank DB00988
DrugCentral 947
eMolecules 739600
EPA CompTox Dashboard DTXSID6022420
FDA SRS VTD58H1Z2X
Guide to Pharmacology 940
Human Metabolome Database HMDB0000073
IBM Patent System 96CD1346AC554463B47A68C91EDAE414
KEGG Ligand C03758
LINCS LSM-4630
Mcule MCULE-7558764100
Metabolights MTBLC18243
Nikkaji J4.120C J968.027F
PDBe LDP
PharmGKB PA449396
PubChem 681
PubChem: Thomson Pharma 15170929
SureChEMBL SCHEMBL8505
ZINC ZINC000000033882

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