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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 | NIH-7607 | Etobedolum | Etonitazene | SID144206383
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

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 Trials for Compound

Number of clinical trials registered at clinicaltrials.gov

Alternate Forms of Compound in ChEMBL


CHEMBL312040

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
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.976
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.959
CHEMBL5514 Huntingtin Homo sapiens 0.928
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.924
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.888
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.821
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.794
CHEMBL3066 Gonadotropin-releasing hormone receptor Rattus norvegicus 0.769
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.718
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.411
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.377
CHEMBL2392 DNA polymerase beta Homo sapiens 0.373
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.213



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5514 Huntingtin Homo sapiens 0.954
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.909
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.891
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.786
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.684
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.633
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.565
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.495
CHEMBL4143 Calpain 2 Sus scrofa 0.486
CHEMBL2392 DNA polymerase beta Homo sapiens 0.382
CHEMBL3066 Gonadotropin-releasing hormone receptor Rattus norvegicus 0.284

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Ro5 Violations #Rotatable Bonds Ro3 Med Chem Friendly Molecular Species
396.5 396.2161 4.57 0 10 No No BASE


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms Num Alerts QED Weighted
- 9.9 4.24 1.79 3 29 2 0.37

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL312040



DrugBank DB01462
IUPHAR 1624
FDA SRS 9U3GT3353T
SureChem SureCN25183
PubChem: Thomson Pharma 15054622
PubChem 13493

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