Detailed information for compound 91457

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 289.287 | Formula: C14H15N3O4
  • H donors: 0 H acceptors: 4 LogP: 0.61 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC[C@H]2N1CCN(C2)C(=O)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C14H15N3O4/c18-13-6-5-12-9-15(7-8-16(12)13)14(19)10-1-3-11(4-2-10)17(20)21/h1-4,12H,5-9H2/t12-/m1/s1
  • InChiKey: FQRVFIVBLPXKDW-GFCCVEGCSA-N  


Substructure search Similarity search

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
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.263 1 0.5
Loa Loa (eye worm) hexokinase type II 0.0244 0.066 0.066
Trypanosoma brucei squalene synthase, putative 0.0793 0.281 0.2301
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0788 0.2789 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.263 1 0.5
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0788 0.2789 0.228
Plasmodium vivax octaprenyl pyrophosphate synthase, putative 0.0788 0.2789 0.228
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.031 0.0917 0.0275
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.0788 0.2789 0.227
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.263 1 1
Schistosoma mansoni glutathione synthetase 0.0788 0.2789 0.228
Leishmania major solanesyl-diphosphate synthase, putative 0.0788 0.2789 0.228
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative 0.031 0.0917 0.0275
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.13 0.4795 0.4795
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.263 1 1
Trypanosoma cruzi squalene synthase, putative 0.0793 0.281 0.2301
Plasmodium falciparum octaprenyl pyrophosphate synthase 0.0788 0.2789 0.228
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.13 0.4795 0.4427
Brugia malayi Hexokinase family protein 0.0153 0.0304 0.0304
Loa Loa (eye worm) polyprenyl synthetase 0.263 1 1
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.13 0.4795 0.4795
Leishmania major polyprenyl synthase, putative 0.13 0.4795 0.4427
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 0.031 0.0917 0.0275
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 0.031 0.0917 0.0275
Brugia malayi hexokinase 0.0244 0.066 0.066
Brugia malayi Hexokinase family protein 0.0244 0.066 0.066
Trypanosoma cruzi phytoene synthase, putative 0.0247 0.0672 0.0013
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0788 0.2789 0.228
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0788 0.2789 0.228
Giardia lamblia Farnesyl diphosphate synthase 0.263 1 0.5
Loa Loa (eye worm) hexokinase 0.0153 0.0304 0.0304
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.0788 0.2789 0.227
Leishmania major hypothetical protein, conserved 0.0247 0.0672 0.0013
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.263 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.263 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.263 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.0356 0.0356
Trypanosoma cruzi polyprenyl synthase, putative 0.13 0.4795 0.4427
Onchocerca volvulus 0.0244 0.066 0.9681
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0788 0.2789 1
Leishmania major farnesyl pyrophosphate synthase 0.263 1 1
Trypanosoma cruzi squalene synthase, putative 0.0793 0.281 0.2301
Schistosoma mansoni farnesyl pyrophosphate synthase 0.263 1 1
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.0788 0.2789 0.227
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0247 0.0672 1
Schistosoma mansoni hypothetical protein 0.0247 0.0672 0.0013
Brugia malayi hexokinase type II 0.0078 0.0008 0.0008
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.0788 0.2789 0.228
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.263 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0788 0.2789 0.5
Treponema pallidum octaprenyl-diphosphate synthase 0.13 0.4795 1
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.263 1 1
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.0788 0.2789 0.227
Brugia malayi Polyprenyl synthetase family protein 0.0788 0.2789 0.2789
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0788 0.2789 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.263 1 1
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative 0.031 0.0917 0.0275
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0788 0.2789 0.228
Loa Loa (eye worm) hypothetical protein 0.0078 0.0008 0.0008
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative 0.031 0.0917 0.0275
Schistosoma mansoni trans-prenyltransferase 0.0788 0.2789 0.228
Loa Loa (eye worm) polyprenyl synthetase 0.0788 0.2789 0.2789
Onchocerca volvulus 0.0244 0.066 0.9681
Leishmania major squalene synthase, putative 0.0793 0.281 0.2301
Echinococcus granulosus Squalene phytoene synthase 0.0247 0.0672 0.0013
Loa Loa (eye worm) hypothetical protein 0.0078 0.0008 0.0008
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0788 0.2789 1
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0788 0.2789 0.228
Echinococcus multilocularis Squalene phytoene synthase 0.0247 0.0672 0.0013
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.263 1 1
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.031 0.0917 0.0275
Loa Loa (eye worm) hypothetical protein 0.0247 0.0672 0.0672
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase 0.031 0.0917 0.0275
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0788 0.2789 0.5
Trypanosoma cruzi polyprenyl synthase, putative 0.13 0.4795 0.4427
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.13 0.4795 0.4427
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 0.031 0.0917 0.0275
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0788 0.2789 1
Leishmania major vacuolar-type proton translocating pyrophosphatase 1, putative 0.031 0.0917 0.0275
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.263 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.263 1 1
Loa Loa (eye worm) hexokinase 0.0244 0.066 0.066
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0788 0.2789 0.228
Onchocerca volvulus 0.0244 0.066 0.9681
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.263 1 1
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.13 0.4795 0.4427
Loa Loa (eye worm) hexokinase 0.0244 0.066 0.066
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.0788 0.2789 0.227
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0788 0.2789 0.228
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0788 0.2789 0.228

Activities

Activity type Activity value Assay description Source Reference
Delta latency time (functional) = 78.2 s Change in the latency time on day 1 to that of day 2 ChEMBL. 10821709
Delta latency time (functional) = 78.2 s Change in the latency time on day 1 to that of day 2 ChEMBL. 10821709
Dose (functional) = 10 mg kg-1 Minimal effective i.p. dose to reverse Scopolamine induced amnesia in mouse passive-avoidance test. ChEMBL. 10821709
Dose (functional) = 10 mg kg-1 Minimal effective i.p. dose to reverse Scopolamine induced amnesia in mouse passive-avoidance test. ChEMBL. 10821709
Latency time (functional) = 18 s Latency time on 1st day of mouse passive-avoidance test. ChEMBL. 10821709
Latency time (functional) = 18 s Latency time on 1st day of mouse passive-avoidance test. ChEMBL. 10821709
Latency time (functional) = 96.2 s Latency time on 2nd (post-treatment) day of mouse passive-avoidance test. ChEMBL. 10821709
Latency time (functional) = 96.2 s Latency time on 2nd (post-treatment) day of mouse passive-avoidance test. ChEMBL. 10821709

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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