Detailed information for compound 1375129

Basic information

Technical information
  • TDR Targets ID: 1375129
  • Name: 2-[(phenylmethylamino)methylidene]cyclohexane -1,3-dione
  • MW: 229.274 | Formula: C14H15NO2
  • H donors: 1 H acceptors: 2 LogP: 2.29 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCCC(=O)C1=CNCc1ccccc1
  • InChi: 1S/C14H15NO2/c16-13-7-4-8-14(17)12(13)10-15-9-11-5-2-1-3-6-11/h1-3,5-6,10,15H,4,7-9H2
  • InChiKey: FBPZOSSSYCMJRT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(phenylmethylamino)methylene]cyclohexane-1,3-dione
  • 2-[(benzylamino)methylene]cyclohexane-1,3-quinone
  • IDI1_007224
  • MLS000681407
  • 2-[(benzylamino)methylene]-1,3-cyclohexanedione
  • T0510-1207
  • SMR000267793
  • Enamine_003581

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ets-domain containing protein 0.0087 0.2688 0.2731
Loa Loa (eye worm) hypothetical protein 0.0036 0.0601 0.0601
Echinococcus granulosus metabotropic glutamate receptor 2 0.0183 0.654 0.654
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0482 0.049
Schistosoma mansoni intermediate filament proteins 0.0033 0.0482 0.049
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0036 0.0601 0.061
Echinococcus multilocularis lamin dm0 0.0033 0.0482 0.0482
Schistosoma mansoni gabp alpha 0.0087 0.2688 0.2731
Onchocerca volvulus 0.0033 0.0482 0.8029
Echinococcus granulosus intermediate filament protein 0.0033 0.0482 0.0482
Schistosoma mansoni metabotropic glutamate receptor 0.0183 0.654 0.6643
Echinococcus granulosus GPCR family 3 C terminal 0.0036 0.0601 0.0601
Entamoeba histolytica hypothetical protein 0.0021 0 0.5
Brugia malayi metabotropic glutamate receptor type 2 0.0107 0.346 0.3514
Brugia malayi Receptor family ligand binding region containing protein 0.0056 0.1427 0.145
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0056 0.1427 0.1427
Loa Loa (eye worm) glutamate receptor 0.0219 0.7968 0.7968
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.2688 0.2688
Schistosoma mansoni hypothetical protein 0.0036 0.0601 0.061
Leishmania major extracellular receptor, putative 0.0021 0 0.5
Echinococcus multilocularis GPCR, family 3, C terminal 0.0036 0.0601 0.0601
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0482 0.0482
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.2688 0.2688
Schistosoma mansoni metabotropic glutamate receptor 0.0107 0.346 0.3514
Loa Loa (eye worm) hypothetical protein 0.0032 0.0458 0.0458
Brugia malayi Ets-domain containing protein 0.0087 0.2688 0.2731
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0198 0.7141 0.7253
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0249 0.9173 0.9317
Schistosoma mansoni ets-related 0.0265 0.9845 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0219 0.7968 0.8093
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0269 1 1
Schistosoma mansoni lamin 0.0033 0.0482 0.049
Loa Loa (eye worm) hypothetical protein 0.0075 0.2178 0.2178
Loa Loa (eye worm) glutamate receptor 0.0086 0.2633 0.2633
Brugia malayi intermediate filament protein 0.0033 0.0482 0.049
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0036 0.0601 1
Loa Loa (eye worm) fli-1 protein 0.0265 0.9845 0.9845
Onchocerca volvulus 0.0033 0.0482 0.8029
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0056 0.1427 0.1427
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0482 0.0482
Trypanosoma cruzi extracellular receptor, putative 0.0021 0 0.5
Onchocerca volvulus Poor gastrulation protein homolog 0.0036 0.0601 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0482 0.0482
Loa Loa (eye worm) hypothetical protein 0.0269 1 1
Echinococcus granulosus lamin 0.0033 0.0482 0.0482
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.2688 0.2688
Echinococcus multilocularis lamin 0.0033 0.0482 0.0482
Loa Loa (eye worm) hypothetical protein 0.0056 0.1427 0.1427
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0183 0.654 0.654
Echinococcus granulosus lamin dm0 0.0033 0.0482 0.0482
Echinococcus multilocularis musashi 0.0033 0.0482 0.0482
Brugia malayi Fli-1 protein 0.0265 0.9845 1
Schistosoma mansoni lamin 0.0033 0.0482 0.049

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

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