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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL312040
CHEMBL312040
Compound Name ETONITAZENE
ChEMBL Synonyms BA-20684 | ETOBEDOLUM | NIH 7607 | Etonitazene
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

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 0.993
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.988
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.981
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.979
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.965
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.959
CHEMBL5514 Huntingtin Homo sapiens 0.946
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.936
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.898
CHEMBL3066 Gonadotropin-releasing hormone receptor Rattus norvegicus 0.880
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.825
CHEMBL2392 DNA polymerase beta Homo sapiens 0.739
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.687
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.631
CHEMBL4191 Monoglyceride lipase Homo sapiens 0.389
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.362
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.232



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.963
CHEMBL5514 Huntingtin Homo sapiens 0.963
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.952
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.909
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.881
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.806
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.806
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.771
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.767
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.690
CHEMBL4143 Calpain 2 Sus scrofa 0.574
CHEMBL2392 DNA polymerase beta Homo sapiens 0.531
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.410
CHEMBL3066 Gonadotropin-releasing hormone receptor Rattus norvegicus 0.388
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.341
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.303
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.207

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

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