Detailed information for compound 370857

Basic information

Technical information
  • TDR Targets ID: 370857
  • Name: [1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-pho sphonoethyl]phosphonic acid
  • MW: 434.316 | Formula: C20H20O7P2
  • H donors: 5 H acceptors: 7 LogP: 1.18 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(P(=O)(O)O)(P(=O)(O)O)Cc1cccc(c1)c1cccc(c1)c1ccccc1
  • InChi: 1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
  • InChiKey: YXQQNSYZOQHKHD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphono-ethyl]phosphonic acid
  • B08

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Saccharomyces cerevisiae farnesyltranstransferase Starlite/ChEMBL References
Homo sapiens geranylgeranyl diphosphate synthase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Trypanosoma cruzi polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Trypanosoma congolense Hydroxyneurosporene synthase (CrtC)/Polyprenyl synthetase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase Get druggable targets OG5_129071 All targets in OG5_129071
Candida albicans geranylgeranyl diphosphate synthase Get druggable targets OG5_129071 All targets in OG5_129071
Leishmania donovani polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Schistosoma japonicum ko:K00787 dimethylallyltranstransferase [EC2.5.1.1], putative Get druggable targets OG5_129071 All targets in OG5_129071
Trypanosoma cruzi polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Leishmania mexicana polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase Get druggable targets OG5_129071 All targets in OG5_129071
Schistosoma japonicum Geranylgeranyl pyrophosphate synthetase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Brugia malayi geranylgeranyl pyrophosphate synthetase Get druggable targets OG5_129071 All targets in OG5_129071
Echinococcus granulosus geranylgeranyl pyrophosphate synthase Get druggable targets OG5_129071 All targets in OG5_129071
Schistosoma mansoni geranylgeranyl pyrophosphate synthase Get druggable targets OG5_129071 All targets in OG5_129071
Treponema pallidum octaprenyl-diphosphate synthase Get druggable targets OG5_129071 All targets in OG5_129071
Leishmania infantum polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Leishmania major polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative geranylgeranyl diphosphate synthase 1 300 aa 317 aa 21.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi polyprenyl synthase, putative 0.0255 0.5 0.5
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0255 0.5 0.5
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0255 0.5 0.5
Treponema pallidum octaprenyl-diphosphate synthase 0.0255 0.5 0.5
Trypanosoma cruzi polyprenyl synthase, putative 0.0255 0.5 0.5
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0255 0.5 0.5
Leishmania major polyprenyl synthase, putative 0.0255 0.5 0.5
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0255 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.7 Inhibition of human recombinant geranylgeranyl diphosphate synthase ChEMBL. 18800762
IC50 (binding) = 0.07 uM Inhibition of Saccharomyces cerevisiae GGPPS ChEMBL. 17535895
IC50 (binding) = 0.07 uM Inhibition of Saccharomyces cerevisiae GGPPS ChEMBL. 17535895
IC50 (binding) = 0.43 uM Inhibition of Escherichia coli OPPS ChEMBL. 17535895
IC50 (binding) = 0.46 uM Inhibition of Sulfolobus solfataricus HPPS ChEMBL. 17535895
IC50 (binding) = 0.69 uM Inhibition of Escherichia coli UPPS ChEMBL. 17535895
IC50 (binding) = 2.1 uM Inhibition of human GGPPS ChEMBL. 17535895
IC50 (binding) = 2.1 uM Inhibition of human GGPPS ChEMBL. 17535895
IC50 (binding) = 2.14 uM Inhibition of human recombinant geranylgeranyl diphosphate synthase ChEMBL. 18800762
IC50 (functional) = 130 uM Antiproliferative activity against human SF-268 cell line by MTT assay ChEMBL. 16970405
IC50 (functional) = 130 uM Antiproliferative activity against human SF-268 cell line by MTT assay ChEMBL. 16970405
IC50 (functional) = 140 uM Antiproliferative activity against human NCI-H460 cell line by MTT assay ChEMBL. 16970405
IC50 (functional) = 140 uM Antiproliferative activity against human NCI-H460 cell line by MTT assay ChEMBL. 16970405
IC50 (functional) = 152 uM Antiproliferative activity against human MCF7 cell line by MTT assay ChEMBL. 16970405
IC50 (functional) = 152 uM Antiproliferative activity against human MCF7 cell line by MTT assay ChEMBL. 16970405
Ki (binding) = 0.03 uM Binding affinity to Saccharomyces cerevisiae GGPPS ChEMBL. 17535895
Ki (binding) = 0.03 uM Binding affinity to Saccharomyces cerevisiae GGPPS ChEMBL. 17535895
Ki (binding) = 0.06 uM Binding affinity to human GGPPS ChEMBL. 17535895
Ki (binding) = 0.06 uM Binding affinity to human GGPPS ChEMBL. 17535895
Log IC50 (binding) = 6.2 Inhibition of Escherichia coli UPPS ChEMBL. 17535895

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

3 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.