Detailed information for compound 163657

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 169.053 | Formula: C2H6N2O5P-
  • H donors: 3 H acceptors: 4 LogP: -2.43 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(\COP(=O)(O)[O-])/N
  • InChi: 1S/C2H7N2O5P/c3-2(4-5)1-9-10(6,7)8/h5H,1H2,(H2,3,4)(H2,6,7,8)/p-1
  • InChiKey: RGTWPXHBFMRQRP-UHFFFAOYSA-M  


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 dihydroorotate dehydrogenase, putative 0.0259 0.0973 1
Schistosoma mansoni hypothetical protein 0.0546 0.2536 0.797
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0259 0.0973 0.346
Brugia malayi triosephosphate isomerase 0.0224 0.0779 0.2448
Echinococcus granulosus triosephosphate isomerase 0.0224 0.0779 0.2769
Echinococcus granulosus jun protein 0.0084 0.0018 0.0063
Echinococcus multilocularis jun protein 0.0084 0.0018 0.0063
Trypanosoma cruzi phytoene synthase, putative 0.0597 0.2813 0.2206
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0084 0.0018 0.0063
Echinococcus granulosus Squalene phytoene synthase 0.0597 0.2813 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0664 0.3181 0.2605
Echinococcus multilocularis tumor protein p63 0.0359 0.1518 0.5397
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0664 0.3181 1
Echinococcus multilocularis indoleamine 2,3 dioxygenase 2 0.0546 0.2536 0.9014
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0664 0.3181 0.2605
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0259 0.0973 0.346
Schistosoma mansoni retinoic acid receptor RXR 0.0186 0.0572 0.1797
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0143 0.0339 0.1203
Brugia malayi hypothetical protein 0.0114 0.0179 0.0562
Trypanosoma brucei squalene synthase, putative 0.1915 1 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0664 0.3181 1
Brugia malayi follicle stimulating hormone receptor 0.0261 0.098 0.3082
Giardia lamblia Triosephosphate isomerase, cytosolic 0.0224 0.0779 0.5
Schistosoma mansoni hypothetical protein 0.0134 0.0289 0.0908
Echinococcus multilocularis triosephosphate isomerase 0.0224 0.0779 0.2769
Plasmodium falciparum dihydroorotate dehydrogenase 0.0664 0.3181 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0664 0.3181 1
Mycobacterium ulcerans phytoene synthase, CrtB 0.0597 0.2813 0.8467
Brugia malayi bZIP transcription factor family protein 0.0084 0.0018 0.0056
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0259 0.0973 1
Schistosoma mansoni hypothetical protein 0.0114 0.0179 0.0562
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0664 0.3181 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0259 0.0973 0.346
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0259 0.0973 0.0211
Chlamydia trachomatis triosephosphate isomerase 0.0224 0.0779 0.5
Leishmania major dihydroorotate dehydrogenase 0.0664 0.3181 0.2605
Trypanosoma cruzi squalene synthase, putative 0.1915 1 1
Loa Loa (eye worm) triosephosphate isomerase 0.0224 0.0779 0.2769
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.0597 0.2813 0.8467
Schistosoma mansoni transcription factor LCR-F1 0.0114 0.0179 0.0562
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0664 0.3181 1
Echinococcus granulosus indoleamine 23 dioxygenase 2 0.0546 0.2536 0.9014
Schistosoma mansoni dihydroorotate dehydrogenase 0.0664 0.3181 1
Schistosoma mansoni hypothetical protein 0.0597 0.2813 0.8842
Plasmodium vivax triosephosphate isomerase, putative 0.0224 0.0779 0.232
Leishmania major hypothetical protein, conserved 0.0597 0.2813 0.2206
Loa Loa (eye worm) indoleamine 2,3-dioxygenase 0.0546 0.2536 0.9014
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0084 0.0018 0.0063
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0664 0.3181 0.2605
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0664 0.3181 0.2605
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0259 0.0973 0.346
Schistosoma mansoni thyroid hormone receptor 0.0215 0.073 0.2295
Plasmodium falciparum triosephosphate isomerase 0.0224 0.0779 0.232
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0114 0.0179 0.0636
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0597 0.2813 1
Schistosoma mansoni hypothetical protein 0.0546 0.2536 0.797
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0261 0.098 0.3485
Loa Loa (eye worm) hypothetical protein 0.0597 0.2813 1
Schistosoma mansoni triosephosphate isomerase 0.0224 0.0779 0.2448
Echinococcus granulosus tumor protein p63 0.0359 0.1518 0.5397
Treponema pallidum triosephosphate isomerase 0.0224 0.0779 0.5
Trypanosoma cruzi squalene synthase, putative 0.1915 1 1
Echinococcus granulosus expressed protein 0.0384 0.1652 0.5874
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0259 0.0973 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0259 0.0973 1
Schistosoma mansoni triosephosphate isomerase 0.0091 0.0053 0.0166
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0664 0.3181 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0664 0.3181 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0259 0.0973 1
Echinococcus multilocularis expressed protein 0.0384 0.1652 0.5874
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0259 0.0973 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0215 0.073 0.2595
Echinococcus multilocularis Squalene phytoene synthase 0.0597 0.2813 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0114 0.0179 0.0636
Loa Loa (eye worm) hypothetical protein 0.0082 0.0005 0.0018
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0259 0.0973 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0134 0.0289 0.1026
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0186 0.0572 0.2032
Schistosoma mansoni thyroid hormone receptor 0.0215 0.073 0.2295
Entamoeba histolytica triosephosphate isomerase 0.0224 0.0779 0.7553
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0134 0.0289 0.1026
Brugia malayi Zinc finger, C2H2 type family protein 0.0259 0.0973 0.3059
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0664 0.3181 1
Brugia malayi indoleamine 2,3-dioxygenase 0.0546 0.2536 0.797

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.3 mM In vitro binding affinity towards FBP aldolase from yeast ChEMBL. 15125960
Ki (binding) = 3.3 mM In vitro binding affinity towards FBP aldolase from B. subtilis ChEMBL. 15125960
Ki (binding) > 1000 mM In vitro binding affinity towards FBP aldolase from rabbit ChEMBL. 15125960
Ki (binding) = 2.3 uM Inhibition of class II FBA ChEMBL. 17088060
Ki (binding) = 4.5 uM Inhibition of triosephosphate isomerase ChEMBL. 17088060
Ki (binding) > 1000 uM Inhibition of class I FBA ChEMBL. 17088060
Km (binding) = 100 uM Inhibition of rabbit muscle NADH-dependent cytosolic glycerophosphate dehydrogenase ChEMBL. 17088060
Selectivity (binding) > 303 Selectivity (Ki rabbit /Ki B:subtilis) of inhibitors for class II versus class I FBP aldolase ChEMBL. 15125960
Selectivity (binding) > 435 Selectivity (Ki rabbit /Ki yeast) of inhibitors for class II versus class I FBP aldolase ChEMBL. 15125960

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

2 literature references were collected for this gene.

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