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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104633
CHEMBL2104633
Compound Name ETAQUALONE
ChEMBL Synonyms ETAQUALONE
Max Phase 0
Trade Names
Molecular Formula C17H16N2O

Additional synonyms for CHEMBL2104633 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1ccccc1N2C(=Nc3ccccc3C2=O)C
Standard InChI InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6 ...
Download InChI
Standard InChI Key UVTJKLLUVOTSOB-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104633

Molecule Features

CHEMBL2104633 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 ETAQUALONE
The Cochrane Collaboration ETAQUALONE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104633. 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
CHEMBL1861 4-hydroxyphenylpyruvate dioxygenase Homo sapiens 0.997
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.914
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.817
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.726
CHEMBL2854 Cholecystokinin B receptor Mus musculus 0.674
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.602
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.540
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.494
CHEMBL5514 Huntingtin Homo sapiens 0.453
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.451
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.400
CHEMBL2392 DNA polymerase beta Homo sapiens 0.345
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.308



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1861 4-hydroxyphenylpyruvate dioxygenase Homo sapiens 0.986
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.899
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.852
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.772
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.716
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.705
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.671
CHEMBL5514 Huntingtin Homo sapiens 0.668
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.636
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.488
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.408
CHEMBL2392 DNA polymerase beta Homo sapiens 0.371
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.299
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.292
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.248
CHEMBL4426 Phospholipase A2 group 1B Homo sapiens 0.241
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.235
CHEMBL2854 Cholecystokinin B receptor Mus musculus 0.229
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.226
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.221

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
264.3 264.1263 3.26 2 34.89 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.96 3.01 3.01 3 20 0.71

Structural Alerts

There are no structural alerts for CHEMBL2104633

Compound Cross References

ChemSpider ChemSpider:UVTJKLLUVOTSOB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104633



ACToR 7432-25-9
ChEBI 135090
DrugCentral 3192
EPA CompTox Dashboard DTXSID60225333
FDA SRS HFS3HB32J7
IBM Patent System B251D98CDD79D7B95C682D238CD7F074
Nikkaji J8.936B
PubChem 23914
PubChem: Thomson Pharma 15343528
SureChEMBL SCHEMBL466318
ZINC ZINC000000001378

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