ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL312040
CHEMBL312040
Compound Name ETONITAZENE
ChEMBL Synonyms ETONITAZENE | ETOBEDOLUM | BA-20684 | NIH 7607
Max Phase 0
Trade Names
Molecular Formula C22H28N4O3

Additional synonyms for CHEMBL312040 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCN(CC)CC)[N+](=O)[O-])cc1
Standard InChI InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28 ...
Download InChI
Standard InChI Key PXDBZSCGSQSKST-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL312040

Molecule Features

CHEMBL312040 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ETONITAZENE
The Cochrane Collaboration ETONITAZENE

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 CHEMBL312040. 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
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.990
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.982
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.971
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.968
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.949
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.937
CHEMBL5514 Huntingtin Homo sapiens 0.919
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.904
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.847
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.755
CHEMBL2392 DNA polymerase beta Homo sapiens 0.678
CHEMBL3066 Gonadotropin-releasing hormone receptor Rattus norvegicus 0.676
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.587
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.526
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.433
CHEMBL4191 Monoglyceride lipase Homo sapiens 0.307



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.953
CHEMBL5514 Huntingtin Homo sapiens 0.950
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.939
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.883
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.858
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.754
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.754
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.718
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.709
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.628
CHEMBL2392 DNA polymerase beta Homo sapiens 0.473
CHEMBL4143 Calpain 2 Sus scrofa 0.414
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.365
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.317
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.236

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
396.5 396.2161 4.57 10 76.11 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.9 4.24 1.79 3 29 0.37

Structural Alerts

There are 4 structural alerts for CHEMBL312040. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PXDBZSCGSQSKST-UHFFFAOYSA-N
PubChem SID: 144206383
Wikipedia Etonitazene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL312040



ACToR 911-65-9
BindingDB 50013847
DrugBank DB01462
EPA CompTox Dashboard DTXSID6048919
FDA SRS 9U3GT3353T
Guide to Pharmacology 1624
IBM Patent System 77D5756F0D0A8B55FB58BA3DD6059B90
PubChem 13493
PubChem: Thomson Pharma 15054622
SureChEMBL SCHEMBL25183
ZINC ZINC000004215955

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