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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1037
CHEMBL1037
Compound Name GUANADREL
ChEMBL Synonyms HYLOREL | GUANADREL | U-28,288D | CL-1388R | GUANADREL SULFATE | Hylorel
Max Phase 4 (Approved)
Trade Names HYLOREL
Molecular Formula C10H19N3O2

Additional synonyms for CHEMBL1037 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)NCC1COC2(CCCCC2)O1
Standard InChI InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-1 ...
Download InChI
Standard InChI Key HPBNRIOWIXYZFK-UHFFFAOYSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1037

Molecule Features

CHEMBL1037 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Norepinephrine transporter substrate Norepinephrine transporter ISBN PubMed

Clinical Data

ClinicalTrials.gov GUANADREL
The Cochrane Collaboration GUANADREL

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 CHEMBL1037. 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
CHEMBL1075317 WD repeat-containing protein 5 Homo sapiens 0.689
CHEMBL2079849 Serine protease hepsin Homo sapiens 0.590
CHEMBL204 Thrombin Homo sapiens 0.205

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1075317 WD repeat-containing protein 5 Homo sapiens 0.742
CHEMBL2079849 Serine protease hepsin Homo sapiens 0.584
CHEMBL5952 Neuropeptide FF receptor 2 Homo sapiens 0.414
CHEMBL4822 Beta-secretase 1 Homo sapiens 0.245
CHEMBL204 Thrombin Homo sapiens 0.236
CHEMBL5951 Neuropeptide FF receptor 1 Homo sapiens 0.205

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
213.3 213.1477 0.55 2 80.36 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 12.29 .55 -1.45 0 15 0.46

Structural Alerts

There are 4 structural alerts for CHEMBL1037. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HPBNRIOWIXYZFK-UHFFFAOYSA-N
Wikipedia Guanadrel

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1037



ACToR 40580-59-4
ChEBI 5555
DrugBank DB00226
DrugCentral 1339
EPA CompTox Dashboard DTXSID2048533
Guide to Pharmacology 7193
Human Metabolome Database HMDB0014371
IBM Patent System 523BE596F927F17B6376D55FB6871E2A
KEGG Ligand C07035
LINCS LSM-43257
Mcule MCULE-3794032460
Nikkaji J16.514J
PharmGKB PA164745308
PubChem 38521
PubChem: Thomson Pharma 14969403
SureChEMBL SCHEMBL180963

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