Detailed information for compound 82552

Basic information

Technical information
  • TDR Targets ID: 82552
  • Name: [1-hydroxy-3-(4-phenylbutylamino)-1-phosphono propyl]phosphonic acid
  • MW: 367.272 | Formula: C13H23NO7P2
  • H donors: 6 H acceptors: 7 LogP: -3.71 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OP(=O)(C(P(=O)(O)O)(CCNCCCCc1ccccc1)O)O
  • InChi: 1S/C13H23NO7P2/c15-13(22(16,17)18,23(19,20)21)9-11-14-10-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,14-15H,4-5,8-11H2,(H2,16,17,18)(H2,19,20,21)
  • InChiKey: JDIWTTKIIXYWHP-UHFFFAOYSA-N  

Network

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Synonyms

  • [1-hydroxy-3-(4-phenylbutylamino)-1-phosphono-propyl]phosphonic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens farnesyl diphosphate synthase Starlite/ChEMBL References
Leishmania donovani farnesyl pyrophosphate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania infantum farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma brucei gambiense farnesyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) Get druggable targets OG5_127590 All targets in OG5_127590
Cryptosporidium hominis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania braziliensis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Giardia lamblia Farnesyl diphosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium vivax geranylgeranyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Babesia bovis farnesyl pyrophosphate synthetase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium yoelii farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium knowlesi geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Theileria parva farnesyl pyrophosphate synthetase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Brugia malayi Polyprenyl synthetase family protein Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma brucei farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Schistosoma mansoni farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Candida albicans similar to S. cerevisiae ERG20 (YJL167W) farnesyl diphosphate synthetase (FPP synthetase) Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania mexicana farnesyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma cruzi farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma congolense farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium berghei geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Toxoplasma gondii polyprenyl synthetase superfamily protein Get druggable targets OG5_127590 All targets in OG5_127590
Echinococcus multilocularis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Schistosoma japonicum ko:K00787 dimethylallyltranstransferase [EC2.5.1.1], putative Get druggable targets OG5_127590 All targets in OG5_127590
Neospora caninum hypothetical protein Get druggable targets OG5_127590 All targets in OG5_127590
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Cryptosporidium parvum putative farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Candida albicans similar to S. cerevisiae ERG20 (YJL167W) farnesyl diphosphate synthetase (FPP synthetase) Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania donovani farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania major farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Loa Loa (eye worm) polyprenyl synthetase Get druggable targets OG5_127590 All targets in OG5_127590
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Echinococcus granulosus farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590

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
Treponema pallidum octaprenyl-diphosphate synthase 0.0221 0 0.5
Schistosoma mansoni farnesyl pyrophosphate synthase 0.031 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0224 0.0321 0.5
Leishmania major farnesyl pyrophosphate synthase 0.031 1 1
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.031 1 0.5
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.031 1 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.031 1 1
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0224 0.0321 0.5
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.031 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.031 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.031 1 1
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.031 1 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.031 1 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.031 1 0.5
Echinococcus granulosus farnesyl pyrophosphate synthase 0.031 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.031 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.031 1 0.5
Trypanosoma brucei farnesyl pyrophosphate synthase 0.031 1 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.031 1 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.031 1 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.031 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1 ug kg-1 Effective dose in inhibiting osteoclastic bone resorption ChEMBL. 12825934
ED50 (functional) = 1 ug kg-1 Effective dose after subcutaneous administration to TPTX rats for 50% reduction of hypercalcemia ChEMBL. 12166945
ED50 (functional) = 1 ug kg-1 Effective dose in inhibiting osteoclastic bone resorption ChEMBL. 12825934
IC50 (functional) = -8.57 Negative logarithm of inhibitory concentration against bone resorption ChEMBL. 12825934
IC50 (binding) = -6.6 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M) ChEMBL. 14613320
IC50 (binding) = 0.25 uM Inhibitory activity against Leishmania major Farnesyl diphosphate synthase ChEMBL. 14695831
IC50 (binding) = 0.25 uM Inhibitory activity against farnesyl Pyrophosphate Synthase was determined ChEMBL. 14613320
IC50 (binding) = 0.25 uM Inhibitory activity against Leishmania major Farnesyl diphosphate synthase ChEMBL. 14695831
IC50 (binding) = 0.25 uM Inhibitory activity against farnesyl Pyrophosphate Synthase was determined ChEMBL. 14613320
IC50 (functional) = 20.5 uM In vitro growth inhibition against Entamoeba histolytica ChEMBL. 14695831
IC50 (functional) = 20.5 uM In vitro growth inhibition against Entamoeba histolytica ChEMBL. 14695831
IC50 (functional) > 200 uM In vitro growth inhibition against Plasmodium falciparum ChEMBL. 14695831
IC50 (functional) > 200 uM In vitro growth inhibition against Plasmodium falciparum ChEMBL. 14695831
Ki (binding) = 0.024 uM Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand ChEMBL. 14613320
Ki (binding) = 0.024 uM Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand ChEMBL. 14613320
LD50 (ADMET) > 727 uM Toxicity evaluated against human nasopharyngeal carcinoma KB cell line ChEMBL. 14695831
LD50 (ADMET) > 727 uM Toxicity evaluated against human nasopharyngeal carcinoma KB cell line ChEMBL. 14695831
Log IC50 (binding) = 6.6 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M) ChEMBL. 14613320
Log IC50 (functional) = 8.56500000000002 Negative logarithm of inhibitory concentration against bone resorption ChEMBL. 12825934
TI (ADMET) > 35.5 Therapeutic index was expressed as ratio of LD50 for KB cell line to IC50 against Entamoeba histolytica ChEMBL. 14695831

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

4 literature references were collected for this gene.

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