Detailed information for compound 253965

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.794 | Formula: C17H17ClN4O5
  • H donors: 3 H acceptors: 5 LogP: 2.32 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)C(N(C(=O)Nc1cccc(c1)Cl)Cc1ccc(cc1)[N+](=O)[O-])C
  • InChi: 1S/C17H17ClN4O5/c1-11(16(23)20-25)21(10-12-5-7-15(8-6-12)22(26)27)17(24)19-14-4-2-3-13(18)9-14/h2-9,11,25H,10H2,1H3,(H,19,24)(H,20,23)
  • InChiKey: GRJBQGUTNJMKRH-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
Clostridium perfringens (strain 13 / Type A) Microbial collagenase Starlite/ChEMBL 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 multilocularis neurogenic locus protein delta 0.0157 0.1901 0.1901
Echinococcus granulosus protein jagged 1 0.0157 0.1901 0.1901
Echinococcus multilocularis peroxidasin 0.0658 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Echinococcus granulosus delta-like protein 1 0.0157 0.1901 0.1901
Brugia malayi Blistered cuticle protein 3 0.0658 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) animal heme peroxidase 0.0658 1 1
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Schistosoma mansoni peroxidasin 0.0658 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0039 0 0.5
Brugia malayi EGF-like domain containing protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Schistosoma mansoni hypothetical protein 0.0157 0.1901 0.1901
Brugia malayi Peroxidasin 0.0658 1 1
Brugia malayi Animal haem peroxidase family protein 0.0658 1 1
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Loa Loa (eye worm) Notch2 0.0157 0.1901 0.1901
Brugia malayi Cadherin domain containing protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Echinococcus granulosus fibropellin Ia 0.0157 0.1901 0.1901
Echinococcus granulosus neural cadherin 0.0157 0.1901 0.1901
Echinococcus granulosus protein jagged 1 0.0157 0.1901 0.1901
Brugia malayi Animal haem peroxidase family protein 0.0658 1 1
Echinococcus multilocularis neurogenic locus notch protein 4 0.0157 0.1901 0.1901
Loa Loa (eye worm) animal heme peroxidase 0.0658 1 1
Schistosoma mansoni hypothetical protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Brugia malayi EGF-like domain containing protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Onchocerca volvulus 0.0658 1 1
Onchocerca volvulus Peroxidasin homolog 0.0658 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0157 0.1901 0.1901
Loa Loa (eye worm) blistered cuticle protein 3 0.0658 1 1
Echinococcus granulosus neurogenic locus notch protein 4 0.0157 0.1901 0.1901
Onchocerca volvulus Chorion peroxidase homolog 0.0658 1 1
Brugia malayi EGF-like domain containing protein 0.0157 0.1901 0.1901
Schistosoma mansoni hypothetical protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0365 0.5267 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Brugia malayi Calcium binding EGF domain containing protein 0.0157 0.1901 0.1901
Brugia malayi Animal haem peroxidase family protein 0.0658 1 1
Brugia malayi Delta serrate ligand family protein 0.0157 0.1901 0.1901
Echinococcus multilocularis neurogenic locus protein delta 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Echinococcus multilocularis fibropellin Ia 0.0157 0.1901 0.1901
Schistosoma mansoni notch 0.0157 0.1901 0.1901
Schistosoma mansoni notch 0.0157 0.1901 0.1901
Loa Loa (eye worm) animal heme peroxidase 0.0658 1 1
Schistosoma mansoni hypothetical protein 0.0157 0.1901 0.1901
Echinococcus multilocularis notch 0.0157 0.1901 0.1901
Brugia malayi Calcium binding EGF domain containing protein 0.0157 0.1901 0.1901
Schistosoma mansoni notch 0.0157 0.1901 0.1901
Loa Loa (eye worm) animal heme peroxidase 0.0658 1 1
Schistosoma mansoni septate junction protein 0.0157 0.1901 0.1901
Schistosoma mansoni notch 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) notch protein 0.0157 0.1901 0.1901
Schistosoma mansoni notch 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Onchocerca volvulus 0.0658 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Onchocerca volvulus Peroxidase homolog 0.0658 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Schistosoma mansoni cell polarity protein 0.0157 0.1901 0.1901
Schistosoma mansoni notch 0.0157 0.1901 0.1901
Echinococcus multilocularis protein jagged 2 0.0157 0.1901 0.1901
Brugia malayi EGF-like domain containing protein 0.0157 0.1901 0.1901
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Onchocerca volvulus Dual oxidase homolog 0.0658 1 1
Echinococcus multilocularis protein jagged 1 0.0157 0.1901 0.1901
Schistosoma mansoni hypothetical protein 0.0157 0.1901 0.1901
Echinococcus granulosus neurogenic locus protein delta 0.0157 0.1901 0.1901
Schistosoma mansoni hypothetical protein 0.0157 0.1901 0.1901
Echinococcus multilocularis protein jagged 1 0.0157 0.1901 0.1901
Echinococcus granulosus notch 0.0157 0.1901 0.1901
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0039 0 0.5
Echinococcus granulosus neurogenic locus notch protein 0.0157 0.1901 0.1901
Schistosoma mansoni hypothetical protein 0.0157 0.1901 0.1901
Schistosoma mansoni laminin gamma-3 chain 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Onchocerca volvulus Peroxidasin homolog 0.0658 1 1
Echinococcus multilocularis neurogenic locus notch protein 0.0157 0.1901 0.1901
Echinococcus multilocularis neural cadherin 0.0157 0.1901 0.1901
Echinococcus granulosus neurogenic locus notch protein 0.0157 0.1901 0.1901
Echinococcus granulosus protein jagged 2 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Echinococcus multilocularis neurogenic locus notch protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Echinococcus granulosus peroxidasin 0.0658 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Onchocerca volvulus 0.0658 1 1
Brugia malayi EGF-like domain containing protein 0.0157 0.1901 0.1901
Toxoplasma gondii EGF family domain-containing protein 0.0157 0.1901 1
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Schistosoma mansoni slit 0.0157 0.1901 0.1901
Brugia malayi Animal haem peroxidase family protein 0.0658 1 1
Brugia malayi notch-like transmembrane receptor 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Brugia malayi Animal haem peroxidase family protein 0.0658 1 1
Brugia malayi EGF-like domain containing protein 0.0157 0.1901 0.1901
Brugia malayi Cadherin domain containing protein 0.0157 0.1901 0.1901
Echinococcus granulosus slit 2 protein 0.0157 0.1901 0.1901
Onchocerca volvulus Peroxidase homolog 0.0658 1 1
Schistosoma mansoni peroxidasin 0.0658 1 1
Echinococcus multilocularis fat cadherin tumor suppressor 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Loa Loa (eye worm) hypothetical protein 0.0157 0.1901 0.1901
Brugia malayi EGF-like domain containing protein 0.0157 0.1901 0.1901
Echinococcus multilocularis slit 2 protein 0.0157 0.1901 0.1901
Echinococcus granulosus protein jagged 2 0.0157 0.1901 0.1901
Brugia malayi Muscle positioning protein 4 0.0157 0.1901 0.1901
Giardia lamblia High cysteine protein 0.0157 0.1901 0.5
Brugia malayi GCC2 and GCC3 family protein 0.0157 0.1901 0.1901

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 14 uM Inhibition of Clostridium histolyticum collagenase using a linear regression program ChEMBL. 10743957
Ki (binding) = 14 uM Inhibition of Clostridium histolyticum collagenase using a linear regression program ChEMBL. 10743957

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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