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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL588
CHEMBL588
Compound Name FENOLDOPAM
ChEMBL Synonyms SK-82526 | SK-82526-J | SK&F 82526-J | FENOLDOPAM MESYLATE | CORLOPAM | Fenoldopam Bromide | SK&F-82526 | FENOLDOPAM
Max Phase 4 (Approved)
Trade Names FENOLDOPAM MESYLATE | CORLOPAM
Molecular Formula C16H16ClNO3

Additional synonyms for CHEMBL588 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23
Standard InChI InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9 ...
Download InChI
Standard InChI Key TVURRHSHRRELCG-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • 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


CHEMBL588

Molecule Features

CHEMBL588 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
Dopamine D1 receptor agonist Dopamine D1 receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
HypertensionD006973EFO:0000537hypertension1ClinicalTrials
Acute Kidney InjuryD058186HP:0001919Acute kidney injury3ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov FENOLDOPAM
The Cochrane Collaboration FENOLDOPAM

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 CHEMBL588. 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
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL1850 Dopamine D5 receptor Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 0.999
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.997
CHEMBL238 Dopamine transporter Homo sapiens 0.994
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.993
CHEMBL228 Serotonin transporter Homo sapiens 0.985
CHEMBL313 Serotonin transporter Rattus norvegicus 0.811
CHEMBL2368 Dopamine D1 receptor Carassius auratus 0.745
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.614
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.552
CHEMBL236 Delta opioid receptor Homo sapiens 0.336
CHEMBL237 Kappa opioid receptor Homo sapiens 0.331



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL1850 Dopamine D5 receptor Homo sapiens 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL238 Dopamine transporter Homo sapiens 0.999
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.998
CHEMBL228 Serotonin transporter Homo sapiens 0.996
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.982
CHEMBL313 Serotonin transporter Rattus norvegicus 0.864
CHEMBL2368 Dopamine D1 receptor Carassius auratus 0.847
CHEMBL3438 Protein kinase C zeta Homo sapiens 0.797
CHEMBL236 Delta opioid receptor Homo sapiens 0.664
CHEMBL237 Kappa opioid receptor Homo sapiens 0.640
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.442
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.278
CHEMBL233 Mu opioid receptor Homo sapiens 0.253

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
305.8 305.0819 2.73 1 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
8.5 9.49 2.06 .21 2 21 0.61

Structural Alerts

There are 2 structural alerts for CHEMBL588. 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
C01CA19 - fenoldopam

ChemSpider ChemSpider:TVURRHSHRRELCG-UHFFFAOYSA-N
DailyMed fenoldopam mesylate
PubChem SID: 104171160 SID: 144203703 SID: 170465321 SID: 26752227 SID: 50104923 SID: 90340762
Wikipedia Fenoldopam

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL588



ACToR 67227-56-9 95865-71-7
BindingDB 60917
Brenda 163539
ChEBI 5002
DrugBank DB00800
DrugCentral 1153
eMolecules 36518021
EPA CompTox Dashboard DTXSID0043896
Guide to Pharmacology 939
Human Metabolome Database HMDB0014938
IBM Patent System 37FDAD987C93E64CFE591C6E4917769E
KEGG Ligand C07693
LINCS LSM-1609
Mcule MCULE-7876003953
MolPort MolPort-006-167-637
Nikkaji J23.754J
PharmGKB PA164784034
PubChem 3341
PubChem: Thomson Pharma 14898629
Selleck fenoldopam-corlopam
SureChEMBL SCHEMBL34250

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