Detailed information for compound 254490

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.439 | Formula: C18H20N4O7S
  • H donors: 3 H acceptors: 7 LogP: 0.83 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)C(N(S(=O)(=O)c1ccc(cc1)NC(=O)C)Cc1ccc(cc1)[N+](=O)[O-])C
  • InChi: 1S/C18H20N4O7S/c1-12(18(24)20-25)21(11-14-3-7-16(8-4-14)22(26)27)30(28,29)17-9-5-15(6-10-17)19-13(2)23/h3-10,12,25H,11H2,1-2H3,(H,19,23)(H,20,24)
  • InChiKey: FJMFYVOMLSWPCY-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
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 muscleblind protein 0.0167 0.1824 0.07
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0121 0.1208 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0121 0.1208 0.1208
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0033 0.0009 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0121 0.1208 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0033 0.0009 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0121 0.1208 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.1824 1
Leishmania major ATP-dependent phosphofructokinase 0.0121 0.1208 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0121 0.1208 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0033 0.0009 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0121 0.1208 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0121 0.1208 0.5
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0033 0.0009 0.5
Echinococcus multilocularis muscleblind protein 1 0.0167 0.1824 0.07
Entamoeba histolytica phosphofructokinase, putative 0.0121 0.1208 1
Echinococcus multilocularis geminin 0.0189 0.2127 0.1045
Schistosoma mansoni 6-phosphofructokinase 0.0121 0.1208 0.1208
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0121 0.1208 0.5
Toxoplasma gondii phosphofructokinase PFKII 0.0033 0.0009 0.5
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0033 0.0009 0.5
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0121 0.1208 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0121 0.1208 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0033 0.0009 0.5
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0365 0.4517 0.5
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0121 0.1208 0.5
Brugia malayi Muscleblind-like protein 0.0167 0.1824 1
Echinococcus granulosus muscleblind protein 0.0167 0.1824 0.07
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0033 0.0009 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.1824 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0033 0.0009 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0769 1 1
Echinococcus granulosus geminin 0.0189 0.2127 0.1045
Toxoplasma gondii 6-phosphofructokinase 0.0033 0.0009 0.5
Schistosoma mansoni hypothetical protein 0.0189 0.2127 0.2127
Entamoeba histolytica phosphofructokinase, putative 0.0121 0.1208 1
Schistosoma mansoni hypothetical protein 0.0189 0.2127 0.2127
Echinococcus multilocularis microtubule associated protein 2 0.0769 1 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0121 0.1208 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 11 uM Inhibition of Clostridium histolyticum collagenase using a linear regression program ChEMBL. 10743957
Ki (binding) = 11 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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