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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL511142
CHEMBL511142
Compound Name BUPRENORPHINE
ChEMBL Synonyms NIH 8805 | PREFIBIN | SUBUTEX | RX 6029-M HCL | UM 952 | HAPOCTASIN | SEVODYNE | TEPHINE | BUPEAZE | BUPLAST | PRENOTRIX | TEMGESIC | TRANSTEC | BELBUCA | BUPRENORPHINE HYDROCHLORIDE | GABUP | ESPRANOR | NATZON | PANITAZ | BUTRANS | PROBUPHINE | BUTEC | CL 112,302 | BUPRENEX | SUBLOCADE | RELETRANS | BUPRENORPHINE
Max Phase 4 (Approved)
Trade Names PRENOTRIX | TEMGESIC | TRANSTEC | BELBUCA | BUPRENORPHINE HYDROCHLORIDE | GABUP | NATZON | BUPEAZE | BUPLAST | HAPOCTASIN | SEVODYNE | TEPHINE | PREFIBIN | SUBUTEX | RELETRANS | SUBLOCADE | BUPRENEX | BUTEC | BUTRANS | PROBUPHINE | PANITAZ | ESPRANOR
Molecular Formula C29H41NO4

Additional synonyms for CHEMBL511142 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]4Cc5ccc(O) ...
Download SMILES
Standard InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33 ...
Download InChI
Standard InChI Key RMRJXGBAOAMLHD-CTAPUXPBSA-N

Sources

  • BindingDB Database
  • British National Formulary
  • 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


CHEMBL511142

Molecule Features

CHEMBL511142 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:Y Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Kappa opioid receptor agonist Kappa opioid receptor DailyMed PubMed
Mu opioid receptor agonist Mu opioid receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Heroin DependenceD006556EFO:0004240heroin dependence3ClinicalTrials
Substance-Related DisordersD019966EFO:0003890drug dependence4ATC
ATC
ClinicalTrials
ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection3ClinicalTrials
Morphine DependenceD009021EFO:0005612morphine dependence3ClinicalTrials
PainD010146EFO:0003843pain4ATC
ClinicalTrials
DailyMed
DailyMed
Restless Legs SyndromeD012148EFO:0004270restless legs syndrome3ClinicalTrials
Neonatal Abstinence SyndromeD009357EFO:0005799neonatal abstinence syndrome3ClinicalTrials
NeuralgiaD009437EFO:0005762neuropathic pain2ClinicalTrials
Opioid-Related DisordersD009293EFO:0005611opioid dependence3ClinicalTrials
ClinicalTrials
NeoplasmsD009369EFO:0000311cancer3ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression3ClinicalTrials
Diabetic NeuropathiesD003929EFO:1000783diabetic neuropathy2ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence3ClinicalTrials
Intervertebral Disc DisplacementD007405EFO:0004994lumbar disc degeneration3ClinicalTrials
OsteoarthritisD010003EFO:0002506osteoarthritis3ClinicalTrials
Rotator Cuff InjuriesD000070636EFO:1001250rotator cuff tear2ClinicalTrials
Substance Withdrawal SyndromeD013375EFO:0005800substance withdrawal syndrome3ClinicalTrials
Hepatitis CD006526EFO:0003047hepatitis C infection1ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's disease3ClinicalTrials

Clinical Data

ClinicalTrials.gov BUPRENORPHINE
The Cochrane Collaboration BUPRENORPHINE

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 CHEMBL511142. 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
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL3638334 Opioid growth factor receptor-like protein 1 Homo sapiens 1.000
CHEMBL1795167 Toll-like receptor 4 Mus musculus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.304
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.284

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
467.7 467.3036 4.41 4 62.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.47 8.31 2.83 1.85 1 34 0.69

Structural Alerts

There are no structural alerts for CHEMBL511142

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02A - OPIOIDS
N02AE - Oripavine derivatives
N02AE01 - buprenorphine

N - NERVOUS SYSTEM
N07 - OTHER NERVOUS SYSTEM DRUGS
N07B - DRUGS USED IN ADDICTIVE DISORDERS
N07BC - Drugs used in opioid dependence
N07BC51 - buprenorphine, combinations

N - NERVOUS SYSTEM
N07 - OTHER NERVOUS SYSTEM DRUGS
N07B - DRUGS USED IN ADDICTIVE DISORDERS
N07BC - Drugs used in opioid dependence
N07BC01 - buprenorphine

ChemSpider ChemSpider:RMRJXGBAOAMLHD-CTAPUXPBSA-N
DailyMed buprenorphine buprenorphine hydrochloride

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL511142



BindingDB 50354578
IBM Patent System 2A3065C9C9603E2F74A7E4935FC12EE5
PubChem 9848990
PubChem: Thomson Pharma 14882841
SureChEMBL SCHEMBL15820
ZINC ZINC000100373348

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