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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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL2104633

Alternate Forms of Compound in ChEMBL


CHEMBL2104633

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
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.809
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.649
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.608
CHEMBL2854 Cholecystokinin B receptor Mus musculus 0.490
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.418
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.285
CHEMBL5514 Huntingtin Homo sapiens 0.265
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.263
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.228
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.212



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.770
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.699
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.601
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.491
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.482
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.479
CHEMBL5514 Huntingtin Homo sapiens 0.458
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.415
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.321
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.240

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
264.3 264.1263 3.55 2 32.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.09 - 3.37 3.37 2 20 0.83

Compound Cross References

ChemSpider ChemSpider:UVTJKLLUVOTSOB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104633



ACToR 7432-25-9
FDA SRS HFS3HB32J7
IBM Patent System B251D98CDD79D7B95C682D238CD7F074
IBM Patents WO2010024870A1 US6331289 US20100294268 US20040018241 EP1392381A1 EP1954244A1 EP1911481A2 WO2008036798A2 US5446070 US5719197 US20030051728 US7026360 WO2006014484A2 WO2009015286A2 US20100316724 US20100226943 US6261537 WO2006009825A1 WO2002098390A2 WO2010001391A1 US20050181041 US20060078604 WO2008011595A2 WO2003030818A2 WO1999015210A2 WO2008128126A1 US20040096402 EP1727520A2 EP1392242B1 WO2010063030A2 US20070116729 US7766013 US20080020032 EP2032128A1 US7122198 US20080008748 WO2000048636A1 US20030015197 WO2007114881A1 US20030062042 WO2005055983A2 EP1807033A2 US20090005722 US20030035776 WO2008011596A2 US20080078382 WO2006044206A2 US20020004065 US20020102217 US20100166874 EP1981483A1 US20080075770 US20090229600 US6221383 EP1392242A1 WO2001039749A2 US20060110428 WO2008116165A2 WO2002098496A1 EP2049087A2 US20080066741 US20040141922 EP1392263A2 US20040224012 EP2068840A2 US20090098207 US20100047345 US6562363 EP2173327A2 EP1021204B1 US20100311704 WO1996040086A2 US20080066739 WO2007061529A1 EP1021204A2 US6682716 US5656286 WO2010130982A2 WO2008036801A2 WO2006001815A1 US20030068365 US6024976 WO2010105103A1 US6680047 US20080075771 WO2007147556A1 US20050002865 EP1902742A1 EP1768647A1 US20050281772 US20090048232 US20030015196 US20080069871 US6638528 US20070190163 US20080075768 US7790905 US6264917 WO2002098389A1 EP2141989A1
Nikkaji J8.936B
PubChem 23914
PubChem: Thomson Pharma 15343528
SureChEMBL SCHEMBL466318
ZINC ZINC00001378

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