Detailed information for compound 170837

Basic information

Technical information
  • TDR Targets ID: 170837
  • Name: [1-hydroxy-2-(3-iodophenyl)-1-phosphonoethyl] phosphonic acid
  • MW: 408.021 | Formula: C8H11IO7P2
  • H donors: 5 H acceptors: 7 LogP: -1.43 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Ic1cccc(c1)CC(P(=O)(O)O)(P(=O)(O)O)O
  • InChi: 1S/C8H11IO7P2/c9-7-3-1-2-6(4-7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5H2,(H2,11,12,13)(H2,14,15,16)
  • InChiKey: IYXOXDLIHUIITK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [1-hydroxy-2-(3-iodophenyl)-1-phosphono-ethyl]phosphonic acid
  • AIDS-257708
  • AIDS257708
  • Phosphonic acid, [2-(3-iodophenyl)-1-hydroxyethylidene]bis-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 Starlite/ChEMBL References
Trypanosoma brucei gambiense vacuolar-type proton translocating pyrophosphatase 1, putative References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major vacuolar-type proton translocating pyrophosphatase 1, putative Get druggable targets OG5_128905 All targets in OG5_128905
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase Get druggable targets OG5_128905 All targets in OG5_128905
Neospora caninum hypothetical protein Get druggable targets OG5_128905 All targets in OG5_128905
Leishmania donovani Pyrophosphate-energized vacuolar membrane proton pump 1, putative Get druggable targets OG5_128905 All targets in OG5_128905
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative Get druggable targets OG5_128905 All targets in OG5_128905
Plasmodium berghei V-type H(+)-translocating pyrophosphatase, putative Get druggable targets OG5_128905 All targets in OG5_128905
Trypanosoma brucei gambiense vacuolar-type proton translocating pyrophosphatase 1, putative Get druggable targets OG5_128905 All targets in OG5_128905
Plasmodium knowlesi vacuolar-type H+-translocating inorganic pyrophosphatase, putative Get druggable targets OG5_128905 All targets in OG5_128905
Trypanosoma brucei gambiense vacuolar-type proton translocating pyrophosphatase 1 Get druggable targets OG5_128905 All targets in OG5_128905
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 Get druggable targets OG5_128905 All targets in OG5_128905
Plasmodium knowlesi V-type H(+)-translocating pyrophosphatase, putative Get druggable targets OG5_128905 All targets in OG5_128905
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative Get druggable targets OG5_128905 All targets in OG5_128905
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative Get druggable targets OG5_128905 All targets in OG5_128905
Leishmania mexicana vacuolar-type proton translocating pyrophosphatase 1, putative Get druggable targets OG5_128905 All targets in OG5_128905
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 Get druggable targets OG5_128905 All targets in OG5_128905
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative Get druggable targets OG5_128905 All targets in OG5_128905
Leishmania infantum vacuolar-type proton translocating pyrophosphatase 1, putative Get druggable targets OG5_128905 All targets in OG5_128905
Leishmania braziliensis vacuolar-type proton translocating pyrophosphatase 1, putative Get druggable targets OG5_128905 All targets in OG5_128905
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 Get druggable targets OG5_128905 All targets in OG5_128905
Plasmodium yoelii V-type H(+)-translocating pyrophosphatase Get druggable targets OG5_128905 All targets in OG5_128905
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative Get druggable targets OG5_128905 All targets in OG5_128905
Plasmodium yoelii vacuolar-type H+ pumping pyrophosphatase-related Get druggable targets OG5_128905 All targets in OG5_128905
Plasmodium berghei inorganic pyrophosphatase, putative Get druggable targets OG5_128905 All targets in OG5_128905
Trypanosoma congolense vacuolar-type proton translocating pyrophosphatase 1 Get druggable targets OG5_128905 All targets in OG5_128905
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
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative 0.0405 1 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0051 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0051 0 0.5
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.0405 1 0.5
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase 0.0405 1 0.5
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 0.0405 1 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0051 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0051 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0 0.5
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.0405 1 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0051 0 0.5
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 0.0405 1 0.5
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 0.0405 1 0.5
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative 0.0405 1 0.5
Schistosoma mansoni transient receptor potential channel 0.0051 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0051 0 0.5
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative 0.0405 1 0.5
Brugia malayi olfactory channel protein osm-9 0.0051 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0051 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.5 uM Inhibition of recombinant trypanosoma brucei soluble vacuolar pyrophosphatase expressed in escherichia coli ChEMBL. 16162013
IC50 (binding) = 5.5 uM Inhibition of recombinant trypanosoma brucei soluble vacuolar pyrophosphatase expressed in escherichia coli ChEMBL. 16162013
Injected (ADMET) = 0.01 % Distribution of compound in blood tissue of rats after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.02 % Distribution of compound in thyroid tissue of rats after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.03 % Distribution of compound in intestine tissue of rats after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.04 % Distribution of compound in heart tissue of rats after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.05 % Distribution of compound in lung tissue of rats after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.05 % Distribution of compound in stomach tissue of rats after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.06 % Distribution of compound in thyroid tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.06 % Distribution of compound in thyroid tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.09 % Distribution of compound in blood tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.09 % Distribution of compound in spleen tissue of rats after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.09 % Distribution of compound in blood tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.13 % Distribution of compound in stomach tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.13 % Distribution of compound in stomach tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.16 % Distribution of compound in intestine tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.16 % Distribution of compound in intestine tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.18 % Distribution of compound in heart tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.18 % Distribution of compound in liver tissue of rats after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.18 % Distribution of compound in heart tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.19 % Distribution of compound in thyroid tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.19 % Distribution of compound in thyroid tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.36 % Distribution of compound in kidney tissue of rats after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.38 % Distribution of compound in stomach tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.38 % Distribution of compound in stomach tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.4 % Distribution of compound in heart tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.4 % Distribution of compound in heart tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.45 % Distribution of compound in intestine tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.45 % Distribution of compound in intestine tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.47 % Distribution of compound in spleen tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.47 % Distribution of compound in spleen tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.49 % Distribution of compound in spleen tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.49 % Distribution of compound in thyroid tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.49 % Distribution of compound in spleen tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.49 % Distribution of compound in thyroid tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.51 % Distribution of compound in thyroid tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.51 % Distribution of compound in thyroid tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.54 % Distribution of compound in lungs tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.54 % Distribution of compound in lungs tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.61 % Distribution of compound in lungs tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.61 % Distribution of compound in lungs tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.77 % Distribution of compound in spleen tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.77 % Distribution of compound in spleen tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.82 % Distribution of compound in blood tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.82 % Distribution of compound in heart tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.82 % Distribution of compound in blood tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 0.82 % Distribution of compound in heart tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 1 % Distribution of compound in intestine tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 1 % Distribution of compound in intestine tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 1.07 % Distribution of compound in intestine tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 1.07 % Distribution of compound in intestine tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 1.2 % Distribution of compound in lungs tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 1.2 % Distribution of compound in lungs tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 1.36 % Distribution of compound in blood tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 1.36 % Distribution of compound in blood tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 1.79 % Distribution of compound in stomach tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 1.79 % Distribution of compound in stomach tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 2.02 % Distribution of compound in spleen tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 2.02 % Distribution of compound in spleen tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 2.27 % Distribution of compound in liver tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 2.27 % Distribution of compound in liver tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 2.51 % Distribution of compound in liver tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 2.51 % Distribution of compound in liver tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 3.22 % Distribution of compound in stomach tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 3.22 % Distribution of compound in stomach tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 3.35 % Distribution of compound in heart tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 3.35 % Distribution of compound in heart tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 3.36 % Distribution of compound in liver tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 3.36 % Distribution of compound in liver tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 3.88 % Distribution of compound in liver tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 3.88 % Distribution of compound in liver tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 5.16 % Distribution of compound in kidneys tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 5.16 % Distribution of compound in kidneys tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 5.41 % Distribution of compound in lungs tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 5.41 % Distribution of compound in lungs tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 5.84 % Distribution of compound in skull tissue of rats after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 7.17 % Distribution of compound in kidneys tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 7.17 % Distribution of compound in kidneys tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 13.3 % Distribution of compound in kidneys tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 13.3 % Distribution of compound in kidneys tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 15.92 % Distribution of compound in blood tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 15.92 % Distribution of compound in blood tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 16.44 % Distribution of compound in femur tissue of rats after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 18.64 % Distribution of compound in kidneys tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 18.64 % Distribution of compound in kidneys tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 19.14 % Distribution of compound in skull tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 19.14 % Distribution of compound in skull tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 21.34 % Distribution of compound in skull tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 21.34 % Distribution of compound in skull tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 24.61 % Distribution of compound in skull tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 24.61 % Distribution of compound in skull tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 26.49 % Distribution of compound in skull tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 26.49 % Distribution of compound in skull tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 30.3 % Distribution of compound in femur tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 30.3 % Distribution of compound in femur tissue of mice after 5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 37.79 % Distribution of compound in femur tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 37.79 % Distribution of compound in femur tissue of mice after 24 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 45.03 % Distribution of compound in femur tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 45.03 % Distribution of compound in femur tissue of mice after 0.5 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 45.54 % Distribution of compound in femur tissue of mice after 2 h injection time was determined ChEMBL. 12825941
Injected (ADMET) = 45.54 % Distribution of compound in femur tissue of mice after 2 h injection time was determined ChEMBL. 12825941

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.