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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1685
CHEMBL1685
Compound Name DEZOCINE
ChEMBL Synonyms WY-16,225 | DALGAN | DEZOCINE
Max Phase 4 (Approved)
Trade Names DALGAN
Molecular Formula C16H23NO

Additional synonyms for CHEMBL1685 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc13)[C@@H]2N
Standard InChI InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18 ...
Download InChI
Standard InChI Key VTMVHDZWSFQSQP-VBNZEHGJSA-N

Sources

  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1685

Molecule Features

CHEMBL1685 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Kappa opioid receptor antagonist Kappa opioid receptor ISBN PubMed
Mu opioid receptor partial agonist Mu opioid receptor ISBN PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PainD010146EFO:0003843pain4ATC

Clinical Data

ClinicalTrials.gov DEZOCINE
The Cochrane Collaboration DEZOCINE

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 CHEMBL1685. 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
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 0.999
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.993
CHEMBL3041 Mu opioid receptor Bos taurus 0.920
CHEMBL220 Acetylcholinesterase Homo sapiens 0.652
CHEMBL3465 Sigma opioid receptor Mus musculus 0.628
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.621
CHEMBL242 Estrogen receptor beta Homo sapiens 0.555
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.449
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.426
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.304



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.998
CHEMBL3465 Sigma opioid receptor Mus musculus 0.995
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.959
CHEMBL3041 Mu opioid receptor Bos taurus 0.943
CHEMBL220 Acetylcholinesterase Homo sapiens 0.916
CHEMBL242 Estrogen receptor beta Homo sapiens 0.760
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.710
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.703
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.585

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
245.4 245.178 3.11 0 46.25 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.05 10.55 3.68 .99 1 18 0.74

Structural Alerts

There are no structural alerts for CHEMBL1685

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02A - OPIOIDS
N02AX - Other opioids
N02AX03 - dezocine

ChemSpider ChemSpider:VTMVHDZWSFQSQP-VBNZEHGJSA-N
Wikipedia Dezocine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1685



ACToR 53648-55-8
BindingDB 50276568
ChEBI 4474
DrugBank DB01209
DrugCentral 847
EPA CompTox Dashboard DTXSID2022911
FDA SRS VHX8K5SV4X
Human Metabolome Database HMDB0015340
IBM Patent System 24E4BFE1804095AF2A41485536D8AB43
Nikkaji J10.888J
PubChem 3033053
PubChem: Drugs of the Future 12012733
SureChEMBL SCHEMBL3072

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