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Compound Detail

CHEMBL2368861

BUPRENORPHINE HYDROCHLORIDE
💊 Approved Drug
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💊 Approved Drug
CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2368861
Name BUPRENORPHINE HYDROCHLORIDE
Phase Approved
Structure Type MOL
InChI Key UAIXRPCCYXNJMQ-HPRIMLMLSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL511142
Active Moiety CHEMBL511142

Known Names

Anorfin Belbuca Buprederm Buprenex Buprenorphine hcl Buprenorphine hydrochloride Buprenorphine hydrochloride ciii Buprenorphine hydrochloride component of bunavail Buprenorphine hydrochloride component of cassipa Buprenorphine hydrochloride component of suboxone Buprenorphine hydrochloride component of zubsolv Buprex +18 more
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
30
Known Names
2
Indications
2
Mechanisms

Molecular Properties

467.6
MW (Da)
4.41
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1981
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Parenteral Topical

Flags

Black Box Warning
USAN Year 1976

Extended Properties

Molecular Formula C29H42ClNO4
MW 504.11
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 1.56

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Mu opioid receptor agonist AGONIST Mu-type opioid receptor ✓ ✓
Kappa opioid receptor agonist AGONIST Kappa-type opioid receptor ✓ ✓

Indications

Opioid-Related Disorders Substance-Related Disorders

Drug Warnings

Black Box Warning
respiratory toxicity
Country: United States
Black Box Warning
misuse
Country: United States
Black Box Warning
General Warning
Country: United States

Activity Summary

IC50 3 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 IC50 9.05 9.05 0.9 1
Kappa-type opioid receptor
CHEMBL237
 IC50 8.92 8.92 1.2 1
Mu-type opioid receptor
CHEMBL233
 IC50 8.77 8.77 1.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 0.9 nM 9.05 Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radiolig... 11585443
Kappa-type opioid receptor IC50 = 1.2 nM 8.92 Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligan... 11585443
Mu-type opioid receptor IC50 = 1.7 nM 8.77 Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand 11585443

Literature References

PubMed DOI Target Context # Activities
11585443 10.1021/jm010877o Mu-type opioid receptor 1
11585443 10.1021/jm010877o Kappa-type opioid receptor 1
11585443 10.1021/jm010877o Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine