Detailed information for compound 1207099

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.815 | Formula: C20H17ClF3N3O4
  • H donors: 1 H acceptors: 4 LogP: 4.42 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])Cl)CC(=O)Nc1ccccc1C(F)(F)F
  • InChi: 1S/C20H17ClF3N3O4/c1-2-26(12-18(28)25-16-6-4-3-5-14(16)20(22,23)24)19(29)10-8-13-7-9-15(21)17(11-13)27(30)31/h3-11H,2,12H2,1H3,(H,25,28)/b10-8+
  • InChiKey: AOASXLDNYULEOY-CSKARUKUSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.104 0.8261 0.8196
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1206 1 1
Echinococcus multilocularis enteropeptidase 0.0316 0.0673 0.5
Onchocerca volvulus 0.1206 1 1
Echinococcus multilocularis Mastin 0.0316 0.0673 0.5
Toxoplasma gondii PAN domain-containing protein 0.1161 0.9528 0.5
Loa Loa (eye worm) hypothetical protein 0.1206 1 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0316 0.0673 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1206 1 1
Echinococcus granulosus glycoprotein Antigen 5 0.0316 0.0673 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0364 0.5
Echinococcus granulosus Mastin 0.0316 0.0673 0.5
Echinococcus granulosus enteropeptidase 0.0316 0.0673 0.5
Toxoplasma gondii PAN domain-containing protein 0.1161 0.9528 0.5
Onchocerca volvulus 0.0502 0.2622 0.2344
Loa Loa (eye worm) hypothetical protein 0.1206 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 70.7946 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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.

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