Detailed information for compound 342206

Basic information

Technical information
  • TDR Targets ID: 342206
  • Name: [2-(3-chlorophenyl)-1-hydroxy-1-phosphonoethy l]phosphonic acid
  • MW: 316.569 | Formula: C8H11ClO7P2
  • H donors: 5 H acceptors: 7 LogP: -1.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)CC(P(=O)(O)O)(P(=O)(O)O)O
  • InChi: 1S/C8H11ClO7P2/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: JYWTZZZAMLTZOW-UHFFFAOYSA-N  

Network

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Synonyms

  • [2-(3-chlorophenyl)-1-hydroxy-1-phosphono-ethyl]phosphonic acid
  • AIDS-257698
  • AIDS257698
  • Phosphonic acid, [1-hydroxy-2-(3-chlorophenyl)ethylidene]bis-

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 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
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
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, 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
Plasmodium berghei inorganic pyrophosphatase, putative 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 vivax vacuolar-type H+ pumping pyrophosphatase, putative 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
Neospora caninum hypothetical protein 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
Leishmania major 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
Leishmania mexicana vacuolar-type proton translocating pyrophosphatase 1, putative 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 cruzi Vacuolar proton pyrophosphatase 1, 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
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, 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

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 K+-independent H+-translocating inorganic pyrophosphatase 0.0542081 0.5 0.5
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 0.0542081 0.5 0.5
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative 0.0542081 0.5 0.5
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.0542081 0.5 0.5
Leishmania major vacuolar-type proton translocating pyrophosphatase 1, putative 0.0542081 0.5 0.5
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative 0.0542081 0.5 0.5
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.0542081 0.5 0.5
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative 0.0542081 0.5 0.5
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 0.0542081 0.5 0.5
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 0.0542081 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 283 uM Dose of the compound to inhibit the growth of human KB carcinoma cell line ChEMBL. 16162013
ED50 (functional) = 283 uM Dose of the compound to inhibit the growth of human KB carcinoma cell line ChEMBL. 16162013
IC50 (functional) = 5.4 Growth inhibition of Plasmodium falciparum ChEMBL. 19053772
IC50 (functional) = 4.3 uM Growth inhibition of Plasmodium falciparum ChEMBL. 19053772
IC50 (binding) = 7.5 uM Inhibition of recombinant trypanosoma brucei soluble vacuolar pyrophosphatase expressed in escherichia coli ChEMBL. 16162013
IC50 (binding) = 7.5 uM Inhibition of recombinant trypanosoma brucei soluble vacuolar pyrophosphatase expressed in escherichia coli ChEMBL. 16162013
IZ (functional) = 0 mm Antibacterial activity against Escherichia coli pTMV19 in presence of mevalonate ChEMBL. 17149863
IZ (functional) = 0 mm Antibacterial activity against Escherichia coli pTMV19 in presence of mevalonate ChEMBL. 17149863
IZ (functional) = 8 mm Antibacterial activity against Escherichia coli W3110 ChEMBL. 17149863
IZ (functional) = 8 mm Antibacterial activity against Escherichia coli W3110 ChEMBL. 17149863
IZ (functional) = 11 mm Antibacterial activity against Escherichia coli pTMV19 ChEMBL. 17149863
IZ (functional) = 11 mm Antibacterial activity against Escherichia coli pTMV19 ChEMBL. 17149863
TI (functional) = 38 Ratio of ED50 against KB cell line to that of IC50 of TbVSP1 ChEMBL. 16162013
TI (functional) = 38 Ratio of ED50 against KB cell line to that of IC50 of TbVSP1 ChEMBL. 16162013

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 19053772

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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