Detailed information for compound 2173072

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.026 | Formula: C15H10F2N4OS2
  • H donors: 3 H acceptors: 1 LogP: 2.92 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 0
  • SMILES: Fc1cccc(c1)NC(=S)Nn1c(=S)[nH]c2c(c1=O)cc(cc2)F
  • InChi: InChI=1S/C15H10F2N4OS2/c16-8-2-1-3-10(6-8)18-14(23)20-21-13(22)11-7-9(17)4-5-12(11)19-15(21)24/h1-7H,(H,19,24)(H2,18,20,23)
  • InChiKey: JONTYXHFWRFCMP-UHFFFAOYSA-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 xanthine dehydrogenase References
Homo sapiens myeloperoxidase References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis xanthine dehydrogenase, putative Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL Get druggable targets OG5_127252 All targets in OG5_127252
Trichomonas vaginalis aldehyde oxidase, putative Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium ulcerans carbon monoxide dehydrogenase Get druggable targets OG5_127252 All targets in OG5_127252
Trichomonas vaginalis xanthine dehydrogenase, putative Get druggable targets OG5_127252 All targets in OG5_127252
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Animal haem peroxidase family protein myeloperoxidase 745 aa 717 aa 37.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Peroxidase homolog 0.0048 0.0453 0.5
Echinococcus multilocularis peroxidasin 0.0048 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0453 0.5
Onchocerca volvulus 0.0048 0.0453 0.5
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0453 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0048 0.0453 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0071 0.1813 0.3111
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0453 0.5
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0453 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0099 0.3468 0.5951
Loa Loa (eye worm) hypothetical protein 0.0048 0.0453 0.5
Onchocerca volvulus Peroxidasin homolog 0.0048 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0453 0.5
Trichomonas vaginalis aldehyde oxidase, putative 0.0209 1 0.5
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0139 0.5827 1
Onchocerca volvulus Dual oxidase homolog 0.0048 0.0453 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0453 0.5
Onchocerca volvulus Peroxidasin homolog 0.0048 0.0453 0.5
Brugia malayi Peroxidasin 0.0048 0.0453 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0099 0.3468 0.5951
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0453 0.5
Brugia malayi hypothetical protein 0.0048 0.0453 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0071 0.1813 0.3111
Loa Loa (eye worm) hypothetical protein 0.0048 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0453 0.5
Onchocerca volvulus Peroxidase homolog 0.0048 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0453 0.5
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0453 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0048 0.0453 0.5
Echinococcus granulosus peroxidasin 0.0048 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0453 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0453 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0071 0.1813 0.5229
Loa Loa (eye worm) hypothetical protein 0.0048 0.0453 0.5
Brugia malayi Blistered cuticle protein 3 0.0048 0.0453 0.5
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0453 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0099 0.3468 1
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0209 1 0.5
Onchocerca volvulus 0.0048 0.0453 0.5
Schistosoma mansoni peroxidasin 0.0048 0.0453 0.5
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0453 0.5
Onchocerca volvulus 0.0048 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0453 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0062 0.1304 0.2238
Schistosoma mansoni peroxidasin 0.0048 0.0453 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 uM Inhibition of human recombinant myeloperoxidase by amplex red assay ChEMBL. 26487910
IC50 (binding) = 15 uM Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate ChEMBL. 26487910
Imax (binding) = 20 % Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation upto 100 uM measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate ChEMBL. 26487910
Imax (binding) = 100 % Inhibition of human recombinant myeloperoxidase upto 100 uM by amplex red assay ChEMBL. 26487910

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

1 literature reference was collected for this gene.

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