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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL560
CHEMBL560
Compound Name PENTAZOCINE
ChEMBL Synonyms Pentazocine | TALWIN | PENTAZOCINE LACTATE | WIN 20,228 | FORTRAL | Talwin | Sosegon | Pentazocine hydrochloride
Max Phase 4 (Approved)
Trade Names TALWIN | FORTRAL | Sosegon | Talwin
Molecular Formula C19H27NO

Additional synonyms for CHEMBL560 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C
Standard InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15- ...
Download InChI
Standard InChI Key VOKSWYLNZZRQPF-GDIGMMSISA-N

Sources

  • 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


CHEMBL560

Molecule Features

CHEMBL560 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Sigma opioid receptor modulator Sigma opioid receptor DailyMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PAIND010146EFO:0003843PAIN4ATC
DailyMed
BIPOLAR DISORDERD001714EFO:0000289BIPOLAR DISORDER2ClinicalTrials

Clinical Data

ClinicalTrials.gov PENTAZOCINE
The Cochrane Collaboration PENTAZOCINE

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 CHEMBL560. 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
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 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
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL3465 Sigma opioid receptor Mus musculus 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.994
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.789
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.780
CHEMBL242 Estrogen receptor beta Homo sapiens 0.660



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL3465 Sigma opioid receptor Mus musculus 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.999
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.992
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.991
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.954

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
285.4 285.2093 4.37 2 23.47 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.1 8.94 4.15 2.61 1 21 0.82

Structural Alerts

There are 1 structural alerts for CHEMBL560. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02A - OPIOIDS
N02AD - Benzomorphan derivatives
N02AD01 - pentazocine

ChemSpider ChemSpider:VOKSWYLNZZRQPF-GDIGMMSISA-N
DailyMed pentazocine hydrochloride pentazocine lactate
Wikipedia Pentazocine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL560



ACToR 359-83-1
BindingDB 50001028
Brenda 38373
ChEBI 7982
DrugBank DB00652
EPA CompTox Dashboard DTXSID7023433
FDA SRS 768DQ5A5AI
Guide to Pharmacology 1606
Human Metabolome Database HMDB14790
IBM Patent System 8269E85FC9728A21CA160E41E468DCED
KEGG Ligand C07421
Nikkaji J419.448I
PharmGKB PA164744326
PubChem 441278
PubChem: Thomson Pharma 16653171
SureChEMBL SCHEMBL2492
ZINC ZINC000000000596

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