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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200515
CHEMBL1200515
Compound Name DESERPIDINE
ChEMBL Synonyms HARMONYL | RECANESCIN | DESERPIDINE
Max Phase 4 (Approved)
Trade Names HARMONYL
Molecular Formula C32H38N2O8

Additional synonyms for CHEMBL1200515 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2 ...
Download SMILES
Standard InChI InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31( ...
Download InChI
Standard InChI Key CVBMAZKKCSYWQR-WCGOZPBSSA-N

Sources

  • 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


CHEMBL1200515

Molecule Features

CHEMBL1200515 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Synaptic vesicular amine transporter inhibitor Synaptic vesicular amine transporter DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HypertensionD006973EFO:0000537hypertension4ATC

Clinical Data

ClinicalTrials.gov DESERPIDINE
The Cochrane Collaboration DESERPIDINE

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 CHEMBL1200515. 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
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.968
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.819
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.796
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.761
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.605



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.998
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.994
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.638
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.635
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.389
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.321
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.311
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.304
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.205

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
578.7 578.2628 4.16 7 108.55 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 1 1 10 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.7 4.95 4.48 3 42 0.41

Structural Alerts

There are 1 structural alerts for CHEMBL1200515. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C02 - ANTIHYPERTENSIVES
C02A - ANTIADRENERGIC AGENTS, CENTRALLY ACTING
C02AA - Rauwolfia alkaloids
C02AA05 - deserpidine

ChemSpider ChemSpider:CVBMAZKKCSYWQR-WCGOZPBSSA-N
PubChem SID: 144206199 SID: 144206653 SID: 50113288
Wikipedia Deserpidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200515



ACToR 131-01-1 959244-16-7
ChEBI 27478
DrugBank DB01089
DrugCentral 810
eMolecules 35870372
EPA CompTox Dashboard DTXSID8020383
FDA SRS 9016E3VB47
Guide to Pharmacology 7064
Human Metabolome Database HMDB0015221
IBM Patent System 0E48004B95E06F38864B3FC7D84C6CF1
KEGG Ligand C06541
Metabolights MTBLC27478
MolPort MolPort-006-110-868
Nikkaji J10.010B
PharmGKB PA164742966
PubChem 8550
PubChem: Thomson Pharma 16804317 16481684
SureChEMBL SCHEMBL259343
ZINC ZINC000004097186

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