Detailed information for compound 1664085

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.327 | Formula: C13H13F3N4O4S
  • H donors: 1 H acceptors: 5 LogP: 2.01 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1nccn1CCCNS(=O)(=O)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C13H13F3N4O4S/c14-13(15,16)10-2-4-11(5-3-10)25(23,24)18-6-1-8-19-9-7-17-12(19)20(21)22/h2-5,7,9,18H,1,6,8H2
  • InChiKey: DVPSGKPANMOSPE-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi Protein K4 0.00266719 0.0688158 0.0688158
Loa Loa (eye worm) phospholipase D 0.00315729 0.100415 0.121269
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.00159986 0 0.5
Trypanosoma cruzi cardiolipin synthetase, putative 0.00582448 0.272382 1
Wolbachia endosymbiont of Brugia malayi cardiolipin synthase 0.00266719 0.0688158 0.5
Loa Loa (eye worm) hypothetical protein 0.0144426 0.828033 1
Toxoplasma gondii phospholipase D active site domain-containing protein 0.00582448 0.272382 0.5
Trypanosoma brucei phosphatidylglycerolphosphate synthase, mitochondrial 0.00266719 0.0688158 0.252645
Chlamydia trachomatis phospholipase D superfamily protein 0.00266719 0.0688158 0.5
Trypanosoma cruzi cardiolipin synthetase, putative 0.00582448 0.272382 1
Plasmodium falciparum mitochondrial cardiolipin synthase, putative 0.00266719 0.0688158 0.5
Echinococcus granulosus phospholipase D 0.0152285 0.878708 0.865168
Chlamydia trachomatis phospholipase D endonuclease family protein 0.00266719 0.0688158 0.5
Chlamydia trachomatis phospholipase D endonuclease family protein 0.00266719 0.0688158 0.5
Loa Loa (eye worm) hypothetical protein 0.0112853 0.624467 0.754157
Echinococcus multilocularis phospholipase D 0.0152285 0.878708 0.865168
Echinococcus granulosus phospholipase D1 0.0171098 1 1
Entamoeba histolytica phospholipase D, putative 0.0171098 1 1
Echinococcus multilocularis phospholipase D1 0.0171098 1 1
Trypanosoma brucei cardiolipin synthetase 0.00582448 0.272382 1
Brugia malayi hypothetical protein 0.00266719 0.0688158 0.0688158
Brugia malayi Phospholipase D. Active site motif family protein 0.00582448 0.272382 0.272382
Loa Loa (eye worm) hypothetical protein 0.0144426 0.828033 1
Trypanosoma brucei cardiolipin synthetase, putative 0.00582448 0.272382 1
Loa Loa (eye worm) hypothetical protein 0.0112853 0.624467 0.754157
Brugia malayi Phospholipase D. Active site motif family protein 0.00315729 0.100415 0.100415
Loa Loa (eye worm) hypothetical protein 0.00315729 0.100415 0.121269
Chlamydia trachomatis phospholipase D endonuclease family protein 0.00266719 0.0688158 0.5
Chlamydia trachomatis phospholipase D endonuclease family protein 0.00266719 0.0688158 0.5
Brugia malayi Phospholipase d protein 1 0.0171098 1 1
Plasmodium falciparum phosphatidylglycerophosphate synthase 0.00266719 0.0688158 0.5
Schistosoma mansoni phospholipase D 0.0171098 1 1
Chlamydia trachomatis phospholipase D superfamily protein 0.00266719 0.0688158 0.5
Plasmodium vivax phosphatidylglycerophosphate synthase, putative 0.00266719 0.0688158 0.5
Onchocerca volvulus Putative phospholipase D 0.00315729 0.100415 0.5
Leishmania major cardiolipin synthetase, putative 0.00266719 0.0688158 0.685313
Leishmania major phosphatidylglycerophosphate synthase, putative 0.00315729 0.100415 1
Loa Loa (eye worm) hypothetical protein 0.00266719 0.0688158 0.0831075
Plasmodium vivax cardiolipin synthetase, putative 0.00266719 0.0688158 0.5
Entamoeba histolytica phospholipase D, putative 0.0171098 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.659 uM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 amastigotes ChEMBL. 22550999
IC50 (functional) = 15.55 uM Antileishmanial activity against Leishmania donovani MHOM-ET67/L82 amastigotes ChEMBL. 22550999
IC50 (functional) = 27.51 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 trypomastigotes ChEMBL. 22550999
Inhibition (binding) Inhibition of Trypanosoma brucei brucei trypanothione reductase at <100 uM ChEMBL. 22550999
Ratio IC50 (functional) = 0.9 Ratio of benznidazole IC50 to compound IC50 for Trypanosoma cruzi Tulahuen C4 amastigotes ChEMBL. 22550999

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 22550999
Leishmania donovani ChEMBL23 22550999

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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