Detailed information for compound 1501246

Basic information

Technical information
  • TDR Targets ID: 1501246
  • Name: ethyl 2-oxo-4,6-di(phenyl)cyclohex-3-ene-1-ca rboxylate
  • MW: 320.382 | Formula: C21H20O3
  • H donors: 0 H acceptors: 2 LogP: 3.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1C(=O)C=C(CC1c1ccccc1)c1ccccc1
  • InChi: 1S/C21H20O3/c1-2-24-21(23)20-18(16-11-7-4-8-12-16)13-17(14-19(20)22)15-9-5-3-6-10-15/h3-12,14,18,20H,2,13H2,1H3
  • InChiKey: AEQIPTUZFTVYQY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-oxo-4,6-di(phenyl)-1-cyclohex-3-enecarboxylic acid ethyl ester
  • 2-keto-4,6-di(phenyl)cyclohex-3-ene-1-carboxylic acid ethyl ester
  • 6287-66-7
  • ST5447959
  • NSC11916

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Synaptic glycoprotein SC2 0.0213 0.6298 0.5
Echinococcus multilocularis synaptic glycoprotein sc2 0.0213 0.6298 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0213 0.6298 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0213 0.6298 1
Mycobacterium ulcerans hypothetical protein 0.0314 1 0.5
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0213 0.6298 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0699 0.0699
Echinococcus granulosus synaptic glycoprotein sc2 0.0213 0.6298 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0314 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.5999 0.9526
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0699 0.0699
Plasmodium falciparum polyprenol reductase, putative 0.0213 0.6298 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.5999 0.9526
Brugia malayi Synaptic glycoprotein SC2 0.0213 0.6298 0.6298
Plasmodium vivax polyprenol reductase, putative 0.0213 0.6298 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0314 1 1
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0213 0.6298 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0699 0.0699
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0314 1 1
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0213 0.6298 1
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0314 1 1
Onchocerca volvulus 0.0213 0.6298 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0314 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0699 0.0699
Loa Loa (eye worm) hypothetical protein 0.0213 0.6298 0.6298
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0213 0.6298 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0314 1 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.6298 0.6298
Loa Loa (eye worm) hypothetical protein 0.0314 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0314 1 1
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0314 1 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0314 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.