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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL267495
CHEMBL267495
Compound Name NALFURAFINE
ChEMBL Synonyms TRK-820 | NALFURAFINE | NALFURAFINE HYDROCHLORIDE
Max Phase 3
Trade Names
Molecular Formula C28H32N2O5

Additional synonyms for CHEMBL267495 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6C ...
Download SMILES
Standard InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10 ...
Download InChI
Standard InChI Key XGZZHZMWIXFATA-UEZBDDGYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL267495

Molecule Features

CHEMBL267495 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

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Renal Insufficiency, ChronicD051436EFO:0003884chronic kidney disease1ClinicalTrials
Liver DiseasesD008107EFO:0001421liver disease2ClinicalTrials

Clinical Data

ClinicalTrials.gov NALFURAFINE
The Cochrane Collaboration NALFURAFINE

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 CHEMBL267495. 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
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 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
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL2176859 Enoyl-[acyl-carrier-protein] reductase [NADPH] Staphylococcus aureus 0.261



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL1795167 Toll-like receptor 4 Mus musculus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 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
CHEMBL269 Delta opioid receptor Rattus norvegicus 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
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL2176859 Enoyl-[acyl-carrier-protein] reductase [NADPH] Staphylococcus aureus 0.980
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.525
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.496
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.224

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
476.6 476.2311 3.09 5 86.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.37 7.34 1.81 1.44 2 35 0.65

Structural Alerts

There are 3 structural alerts for CHEMBL267495. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V03 - ALL OTHER THERAPEUTIC PRODUCTS
V03A - ALL OTHER THERAPEUTIC PRODUCTS
V03AX - Other therapeutic products
V03AX02 - nalfurafine

ChemSpider ChemSpider:XGZZHZMWIXFATA-UEZBDDGYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL267495



ACToR 152657-84-6
BindingDB 50325534 50274347
ChEBI 136019
DrugBank DB13471
DrugCentral 4673
FDA SRS XC41AVD567
Guide to Pharmacology 1651
MolPort MolPort-046-418-054
Nikkaji J934.315F
PubChem 6445230
PubChem: Thomson Pharma 15829610 14761136
SureChEMBL SCHEMBL10029279
ZINC ZINC000004393014

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