Detailed information for compound 1427861

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 209.192 | Formula: C6H6F3N3S
  • H donors: 1 H acceptors: 2 LogP: 1.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(=C(CCSc1n[nH]cn1)F)F
  • InChi: 1S/C6H6F3N3S/c7-4(5(8)9)1-2-13-6-10-3-11-12-6/h3H,1-2H2,(H,10,11,12)
  • InChiKey: HZBHPWHOQYUZHK-UHFFFAOYSA-N  

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 lysine (K)-specific demethylase 4E 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus protein jagged 1 0.0412 0.1709 0.1709
Onchocerca volvulus 0.2065 1 1
Loa Loa (eye worm) notch protein 0.0412 0.1709 0.1709
Echinococcus granulosus protein jagged 2 0.0412 0.1709 0.1709
Brugia malayi notch-like transmembrane receptor 0.0412 0.1709 0.1709
Echinococcus granulosus neurogenic locus notch protein 0.0412 0.1709 0.1709
Brugia malayi Cadherin domain containing protein 0.0412 0.1709 0.1709
Echinococcus granulosus peroxidasin 0.2065 1 1
Echinococcus multilocularis notch 0.0412 0.1709 0.1709
Loa Loa (eye worm) animal heme peroxidase 0.2065 1 1
Echinococcus granulosus protein jagged 2 0.0412 0.1709 0.1709
Brugia malayi Animal haem peroxidase family protein 0.2065 1 1
Echinococcus multilocularis peroxidasin 0.2065 1 1
Loa Loa (eye worm) hypothetical protein 0.2065 1 1
Loa Loa (eye worm) hypothetical protein 0.2065 1 1
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Echinococcus multilocularis neurogenic locus protein delta 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.2065 1 1
Brugia malayi EGF-like domain containing protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.2065 1 1
Schistosoma mansoni hypothetical protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Onchocerca volvulus Chorion peroxidase homolog 0.2065 1 1
Loa Loa (eye worm) hypothetical protein 0.2065 1 1
Echinococcus granulosus neurogenic locus protein delta 0.0412 0.1709 0.1709
Brugia malayi Delta serrate ligand family protein 0.0412 0.1709 0.1709
Schistosoma mansoni septate junction protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.2065 1 1
Echinococcus granulosus neurogenic locus notch protein 4 0.0412 0.1709 0.1709
Onchocerca volvulus Peroxidase homolog 0.2065 1 1
Schistosoma mansoni slit 0.0412 0.1709 0.1709
Brugia malayi Calcium binding EGF domain containing protein 0.0412 0.1709 0.1709
Brugia malayi EGF-like domain containing protein 0.0412 0.1709 0.1709
Echinococcus granulosus neural cadherin 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.2065 1 1
Schistosoma mansoni notch 0.0412 0.1709 0.1709
Onchocerca volvulus Peroxidase homolog 0.2065 1 1
Schistosoma mansoni hypothetical protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) blistered cuticle protein 3 0.2065 1 1
Schistosoma mansoni notch 0.0412 0.1709 0.1709
Echinococcus granulosus neurogenic locus notch protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.2065 1 1
Loa Loa (eye worm) animal heme peroxidase 0.2065 1 1
Schistosoma mansoni hypothetical protein 0.0412 0.1709 0.1709
Brugia malayi Animal haem peroxidase family protein 0.2065 1 1
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Echinococcus granulosus delta-like protein 1 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Echinococcus multilocularis neurogenic locus notch protein 4 0.0412 0.1709 0.1709
Echinococcus granulosus notch 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Schistosoma mansoni notch 0.0412 0.1709 0.1709
Brugia malayi Animal haem peroxidase family protein 0.2065 1 1
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Onchocerca volvulus Peroxidasin homolog 0.2065 1 1
Schistosoma mansoni notch 0.0412 0.1709 0.1709
Brugia malayi EGF-like domain containing protein 0.0412 0.1709 0.1709
Echinococcus granulosus slit 2 protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Schistosoma mansoni hypothetical protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.2065 1 1
Schistosoma mansoni hypothetical protein 0.0412 0.1709 0.1709
Brugia malayi Calcium binding EGF domain containing protein 0.0412 0.1709 0.1709
Echinococcus granulosus fibropellin Ia 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.2065 1 1
Toxoplasma gondii EGF family domain-containing protein 0.0412 0.1709 0.5
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0412 0.1709 0.1709
Echinococcus multilocularis fibropellin Ia 0.0412 0.1709 0.1709
Schistosoma mansoni hypothetical protein 0.0412 0.1709 0.1709
Onchocerca volvulus Dual oxidase homolog 0.2065 1 1
Loa Loa (eye worm) animal heme peroxidase 0.2065 1 1
Loa Loa (eye worm) Notch2 0.0412 0.1709 0.1709
Echinococcus granulosus protein jagged 1 0.0412 0.1709 0.1709
Brugia malayi EGF-like domain containing protein 0.0412 0.1709 0.1709
Brugia malayi Cadherin domain containing protein 0.0412 0.1709 0.1709
Giardia lamblia High cysteine protein 0.0412 0.1709 0.5
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Schistosoma mansoni hypothetical protein 0.0412 0.1709 0.1709
Echinococcus multilocularis neurogenic locus notch protein 0.0412 0.1709 0.1709
Brugia malayi Calcium binding EGF domain containing protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Brugia malayi Animal haem peroxidase family protein 0.2065 1 1
Echinococcus multilocularis neurogenic locus notch protein 0.0412 0.1709 0.1709
Brugia malayi Muscle positioning protein 4 0.0412 0.1709 0.1709
Schistosoma mansoni laminin gamma-3 chain 0.0412 0.1709 0.1709
Schistosoma mansoni peroxidasin 0.2065 1 1
Schistosoma mansoni peroxidasin 0.2065 1 1
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Echinococcus multilocularis protein jagged 1 0.0412 0.1709 0.1709
Onchocerca volvulus 0.2065 1 1
Loa Loa (eye worm) hypothetical protein 0.2065 1 1
Echinococcus multilocularis protein jagged 2 0.0412 0.1709 0.1709
Echinococcus multilocularis neurogenic locus protein delta 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.2065 1 1
Echinococcus multilocularis neural cadherin 0.0412 0.1709 0.1709
Brugia malayi Blistered cuticle protein 3 0.2065 1 1
Echinococcus multilocularis slit 2 protein 0.0412 0.1709 0.1709
Brugia malayi EGF-like domain containing protein 0.0412 0.1709 0.1709
Echinococcus multilocularis protein jagged 1 0.0412 0.1709 0.1709
Brugia malayi Animal haem peroxidase family protein 0.2065 1 1
Onchocerca volvulus 0.2065 1 1
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Schistosoma mansoni notch 0.0412 0.1709 0.1709
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0412 0.1709 0.1709
Brugia malayi Peroxidasin 0.2065 1 1
Schistosoma mansoni notch 0.0412 0.1709 0.1709
Schistosoma mansoni cell polarity protein 0.0412 0.1709 0.1709
Onchocerca volvulus Peroxidasin homolog 0.2065 1 1
Loa Loa (eye worm) hypothetical protein 0.2065 1 1
Brugia malayi EGF-like domain containing protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Brugia malayi EGF-like domain containing protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Brugia malayi GCC2 and GCC3 family protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) animal heme peroxidase 0.2065 1 1
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Echinococcus multilocularis fat cadherin tumor suppressor 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.0412 0.1709 0.1709
Loa Loa (eye worm) hypothetical protein 0.2065 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) 63.0957 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 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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