Detailed information for compound 1852128

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.258 | Formula: C13H17N2O5P
  • H donors: 3 H acceptors: 4 LogP: 1.9 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CNc1oc(c(n1)c1ccc(o1)P(=O)(O)O)CC(C)C
  • InChi: 1S/C13H17N2O5P/c1-4-14-13-15-12(10(20-13)7-8(2)3)9-5-6-11(19-9)21(16,17)18/h4-6,8H,1,7H2,2-3H3,(H,14,15)(H2,16,17,18)
  • InChiKey: MKMRBODETYVWOY-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
Homo sapiens fructose-1,6-bisphosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae FBP1 (YLR377C) Fructose-1,6-bisphosphatase Get druggable targets OG5_127400 All targets in OG5_127400
Toxoplasma gondii fructose-bisphospatase II Get druggable targets OG5_127400 All targets in OG5_127400
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 Get druggable targets OG5_127400 All targets in OG5_127400
Loa Loa (eye worm) fructose-1,6-bisphosphatase Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania donovani fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Schistosoma japonicum ko:K03841 fructose-1,6-bisphosphatase I, putative Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania braziliensis fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania infantum fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Neospora caninum Fructose-1 6-biphosphatase, related Get druggable targets OG5_127400 All targets in OG5_127400
Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma congolense fructose-1,6-bisphosphate, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania mexicana fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Echinococcus granulosus fructose 16 bisphosphatase 1 Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania major Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma brucei fructose-1,6-bisphosphatase Get druggable targets OG5_127400 All targets in OG5_127400
Schistosoma mansoni fructose-16-bisphosphatase-related Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma brucei gambiense fructose-1,6-bisphosphate, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii fructose-bisphospatase I fructose-1,6-bisphosphatase 1 338 aa 326 aa 31.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.074 0.2536 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.074 0.2536 0.1741
Trypanosoma brucei acetyl-CoA carboxylase 0.1942 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0331 0 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1874 0.9578 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.074 0.2536 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.1202 0.5408 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.074 0.2536 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0331 0 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1942 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.074 0.2536 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.1942 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1405 0.6669 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1942 1 1
Brugia malayi Carboxyl transferase domain containing protein 0.1874 0.9578 0.5
Chlamydia trachomatis biotin carboxylase 0.0672 0.2114 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.074 0.2536 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.074 0.2536 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.074 0.2536 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.1942 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.074 0.2536 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.074 0.2536 0.1741
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1942 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1405 0.6669 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.7 uM Inhibition of human liver FBPase ChEMBL. No reference

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

No literature references available for this target.

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