Detailed information for compound 1736941

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.24 | Formula: C14H21N3Na4O6P2
  • H donors: 4 H acceptors: 8 LogP: -0.05 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=CCn1nnc(c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-])CCC=C(C)C.[Na+].[Na+].[Na+].[Na+]
  • InChi: 1S/C14H25N3O6P2.4Na/c1-11(2)5-4-6-12(3)7-8-17-10-13(15-16-17)9-14(24(18,19)20)25(21,22)23;;;;/h5,7,10,14H,4,6,8-9H2,1-3H3,(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4
  • InChiKey: APPIOIDSLGCBAD-UHFFFAOYSA-J  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 major polyprenyl synthase, putative 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
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
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 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
Leishmania mexicana 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
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
Schistosoma japonicum ko:K00787 dimethylallyltranstransferase [EC2.5.1.1], putative 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
Candida albicans geranylgeranyl diphosphate synthase Get druggable targets OG5_129071 All targets in OG5_129071
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
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 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
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
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0127 0.2245 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.008 0.042 0.5
Loa Loa (eye worm) FKBP5 protein 0.008 0.042 0.187
Trichomonas vaginalis immunophilin, putative 0.008 0.042 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.008 0.042 0.5
Trypanosoma cruzi polyprenyl synthase, putative 0.0127 0.2245 1
Schistosoma mansoni immunophilin 0.008 0.042 0.187
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.008 0.042 0.187
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0127 0.2245 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.008 0.042 0.187
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0127 0.2245 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0261 0.737 0.5
Trypanosoma cruzi polyprenyl synthase, putative 0.0127 0.2245 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.008 0.042 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.008 0.042 0.5
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0127 0.2245 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.008 0.042 0.5
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0261 0.737 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.008 0.042 0.187
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.008 0.042 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.008 0.042 0.187
Leishmania major polyprenyl synthase, putative 0.0127 0.2245 1
Schistosoma mansoni immunophilin 0.008 0.042 0.187
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.008 0.042 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.008 0.042 0.5
Echinococcus multilocularis fk506 binding protein 0.008 0.042 0.187
Trichomonas vaginalis fk506-binding protein, putative 0.008 0.042 0.5
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0127 0.2245 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.008 0.042 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.008 0.042 0.187
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.008 0.042 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.008 0.042 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.9 mM Cytotoxicity against human multiple myeloma RPMI8226 measured after 24 to 48 hrs by MTT assay ChEMBL. 23266123
IC50 (binding) = 2.2 uM Inhibition of recombinant GGDPS (unknown origin) assessed as decrease in radiolabeld GGPP level using FPP and [14C]IPP as substrate treated with enzyme for 10 mins prior to substrate challenge for 30 mins by liquid scintillation counting analysis ChEMBL. 24726306
IC50 (binding) = 84 uM Inhibition of recombinant FDPS (unknown origin) assessed as decrease in radiolabeld GGPP level using GPP and [14C]IPP as substrate treated with enzyme for 10 mins prior to substrate challenge for 30 mins by liquid scintillation counting analysis ChEMBL. 24726306
IC50 (binding) = 500 uM Inhibition of recombinant FTase (unknown origin) assessed as decrease in prenylated fluorescent peptides level using dansyl-GCVLS and FPP as substrate after 1 hr by HPLC-fluorescence detection analysis ChEMBL. 24726306
Inhibition (binding) Inhibition of GGDPS in human RPMI-8226 cells assessed as disruption of Rab6 geranylgeranylation at 10 uM after 48 hrs by western blot analysis ChEMBL. 24726306
Inhibition (binding) Inhibition of GGDPS in human RPMI-8226 cells assessed as disruption of Rap1a geranylgeranylation at 10 uM after 48 hrs by western blot analysis ChEMBL. 24726306
Inhibition (binding) Inhibition of GGDPS in human RPMI-8226 cells assessed as decrease in intracellular GGPP level by measuring GGTase-1-mediated GGPP incorporation into fluorescent GCVLL peptide at 1 uM after 24 hrs by reverse phase HPLC analysis ChEMBL. 24726306
Inhibition (binding) Inhibition of GGDPS in human RPMI-8226 cells assessed as disruption of monoclonal protein trafficking by measuring accumulation of intracellular lambda light chain at 10 uM after 48 hrs by ELISA ChEMBL. 24726306
Inhibition (binding) Inhibition of GGDPS in human RPMI-8226 cells assessed as increase in intracellular FPP level by measuring FTase-1-mediated FPP incorporation into fluorescent GCVLS peptide at 1 uM after 24 hrs by reverse phase HPLC analysis ChEMBL. 24726306

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

1 literature reference was collected for this gene.

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