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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106274
CHEMBL2106274
Compound Name DESOMORPHINE
ChEMBL Synonyms DESOMORPHINE
Max Phase 0
Trade Names
Molecular Formula C17H21NO2

Additional synonyms for CHEMBL2106274 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CC[C@]23[C@@H]4CCC[C@H]2[C@H]1Cc5ccc(O)c(O4)c35
Standard InChI InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6 ...
Download InChI
Standard InChI Key LNNWVNGFPYWNQE-GMIGKAJZSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106274

Molecule Features

CHEMBL2106274 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov DESOMORPHINE
The Cochrane Collaboration DESOMORPHINE

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 CHEMBL2106274. 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
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 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
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.827
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.671
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.594



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.994
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.978
CHEMBL3638334 Opioid growth factor receptor-like protein 1 Homo sapiens 0.815
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.767
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.685
CHEMBL1795167 Toll-like receptor 4 Mus musculus 0.507
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.368
CHEMBL2014 Nociceptin receptor Homo sapiens 0.346

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
271.4 271.1572 2.45 0 32.7 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.68 8.81 1.34 .04 1 20 0.79

Structural Alerts

There are no structural alerts for CHEMBL2106274

Compound Cross References

ChemSpider ChemSpider:LNNWVNGFPYWNQE-GMIGKAJZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106274



ACToR 427-00-9
Brenda 50695
ChEBI 135119
DrugBank DB01531
DrugCentral 3134
EPA CompTox Dashboard DTXSID10195390
FDA SRS 7OP86J5E33
IBM Patent System 08C588DFDFC1915D82A687CC89E4916D
Metabolights MTBLC135119
Nikkaji J5.726F
PubChem 5362456
PubChem: Thomson Pharma 15442070
SureChEMBL SCHEMBL24969
ZINC ZINC000004215567

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