Detailed information for compound 1663458

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.429 | Formula: C9H18O9S3
  • H donors: 3 H acceptors: 9 LogP: -1.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OS(=O)(=O)C[C@@H]1C[C@@H](CCC1CS(=O)(=O)O)CS(=O)(=O)O
  • InChi: 1S/C9H18O9S3/c10-19(11,12)4-7-1-2-8(5-20(13,14)15)9(3-7)6-21(16,17)18/h7-9H,1-6H2,(H,10,11,12)(H,13,14,15)(H,16,17,18)/t7-,8?,9+/m1/s1
  • InChiKey: ZFKUCQBXDACBMI-NBXIYJJMSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens inositol polyphosphate-5-phosphatase, 40kDa Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative Get druggable targets OG5_131744 All targets in OG5_131744
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative Get druggable targets OG5_131744 All targets in OG5_131744
Leishmania major inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative Get druggable targets OG5_131744 All targets in OG5_131744
Leishmania mexicana inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative Get druggable targets OG5_131744 All targets in OG5_131744
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131744 All targets in OG5_131744
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative Get druggable targets OG5_131744 All targets in OG5_131744
Leishmania donovani inositol-1,4,5-trisphosphate (IP3) 5- phosphatase, putative Get druggable targets OG5_131744 All targets in OG5_131744
Leishmania infantum inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative Get druggable targets OG5_131744 All targets in OG5_131744
Trypanosoma brucei inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative Get druggable targets OG5_131744 All targets in OG5_131744
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131744 All targets in OG5_131744
Trypanosoma brucei gambiense inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative Get druggable targets OG5_131744 All targets in OG5_131744
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131744 All targets in OG5_131744
Leishmania braziliensis inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative Get druggable targets OG5_131744 All targets in OG5_131744

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
Toxoplasma gondii histone deacetylase HDAC2 0.0715 0.0202 0.0489
Echinococcus granulosus calcium activated potassium channel 0.0096 0.0002 0.0002
Onchocerca volvulus 0.7916 0.253 1
Loa Loa (eye worm) histone deacetylase 1 0.0715 0.0202 0.0799
Leishmania major histone deacetylase, putative 0.0715 0.0202 0.8748
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0715 0.0202 0.5
Echinococcus multilocularis histone deacetylase 3 0.0715 0.0202 0.0202
Echinococcus granulosus histone deacetylase 1 0.0715 0.0202 0.0202
Trypanosoma brucei histone deacetylase, putative 0.0803 0.0231 1
Plasmodium falciparum histone deacetylase 2 0.0803 0.0231 1
Trichomonas vaginalis histone deacetylase, putative 0.0715 0.0202 0.5
Echinococcus multilocularis calcium activated potassium channel 0.0096 0.0002 0.0002
Schistosoma mansoni histone deacetylase 4 5 0.0803 0.0231 0.0231
Giardia lamblia Histone deacetylase 0.0715 0.0202 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0803 0.0231 1
Loa Loa (eye worm) hypothetical protein 0.0345 0.0083 0.0326
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.7916 0.253 0.253
Loa Loa (eye worm) hypothetical protein 0.0508 0.0136 0.0536
Schistosoma mansoni histone deacetylase hda2 0.0853 0.0247 0.0247
Toxoplasma gondii histone deacetylase HDAC1 0.0803 0.0231 0.0605
Loa Loa (eye worm) hypothetical protein 0.0099 0.0003 0.0013
Trypanosoma cruzi histone deacetylase, putative 0.0803 0.0231 1
Loa Loa (eye worm) histone deacetylase 3 0.0715 0.0202 0.0799
Echinococcus multilocularis histone deacetylase 7 0.0803 0.0231 0.0231
Echinococcus granulosus histone deacetylase 0.0803 0.0231 0.0231
Brugia malayi Histone deacetylase 1 0.0715 0.0202 0.0489
Trypanosoma brucei histone deacetylase 3 0.0803 0.0231 1
Brugia malayi Histone deacetylase family protein 0.0803 0.0231 0.0605
Trichomonas vaginalis histone deacetylase, putative 0.0715 0.0202 0.5
Brugia malayi histone deacetylase 3 (HD3) 0.0715 0.0202 0.0489
Plasmodium vivax histone deacetylase 1, putative 0.0715 0.0202 0.8077
Schistosoma mansoni high-affinity choline transporter 0.7916 0.253 0.253
Echinococcus multilocularis solute carrier family 5 3.1022 1 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0003 0.0013
Toxoplasma gondii histone deacetylase HDAC3 0.0715 0.0202 0.0489
Loa Loa (eye worm) hypothetical protein 0.0715 0.0202 0.0799
Echinococcus granulosus sodium:glucose cotransporter 2 3.1022 1 1
Loa Loa (eye worm) histone deacetylase 7A 0.0803 0.0231 0.0912
Schistosoma mansoni inositol transporter 3.1022 1 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0345 0.0083 0.0083
Trypanosoma cruzi histone deacetylase 1, putative 0.0715 0.0202 0.8748
Echinococcus granulosus histone deacetylase 6 0.0853 0.0247 0.0247
Schistosoma mansoni histone deacetylase 0.0715 0.0202 0.0202
Echinococcus multilocularis histone deacetylase 8 0.0345 0.0083 0.0083
Echinococcus multilocularis high affinity choline transporter 1 0.7916 0.253 0.253
Echinococcus multilocularis histone deacetylase 6 0.0803 0.0231 0.0231
Trypanosoma brucei histone deacetylase 4 0.0803 0.0231 1
Schistosoma mansoni histone deacetylase 0.0715 0.0202 0.0202
Schistosoma mansoni inositol transporter 3.1022 1 1
Leishmania major histone deacetylase, putative 0.0803 0.0231 1
Echinococcus multilocularis sodium:glucose cotransporter 2 3.1022 1 1
Schistosoma mansoni calcium-activated potassium channel 0.0096 0.0002 0.0002
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0715 0.0202 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0345 0.0083 0.349
Entamoeba histolytica histone deacetylase, putative 0.0715 0.0202 0.5
Trypanosoma brucei histone deacetylase 1 0.0715 0.0202 0.874
Trichomonas vaginalis histone deacetylase, putative 0.0715 0.0202 0.5
Leishmania major histone deacetylase, putative 0.0803 0.0231 1
Schistosoma mansoni sodium/solute symporter 0.7916 0.253 0.253
Loa Loa (eye worm) hypothetical protein 0.7916 0.253 1
Echinococcus multilocularis histone deacetylase 0.0803 0.0231 0.0231
Echinococcus granulosus histone deacetylase 8 0.0345 0.0083 0.0083
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0715 0.0202 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0715 0.0202 0.5
Brugia malayi histone deacetylase 1 (HD1) 0.0715 0.0202 0.0489
Schistosoma mansoni histone deacetylase hda2 0.0345 0.0083 0.0083
Echinococcus granulosus histone deacetylase 6 0.0803 0.0231 0.0231
Loa Loa (eye worm) hypothetical protein 0.7916 0.253 1
Leishmania major histone deacetylase, putative 0.0715 0.0202 0.8748
Schistosoma mansoni histone deacetylase 4 5 0.0803 0.0231 0.0231
Echinococcus granulosus histone deacetylase 6 0.0803 0.0231 0.0231
Trichomonas vaginalis histone deacetylase, putative 0.0715 0.0202 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0345 0.0083 0.349
Echinococcus granulosus histone deacetylase 3 0.0715 0.0202 0.0202
Echinococcus granulosus sodium:myo inositol cotransporter 3.1022 1 1
Trypanosoma brucei histone deacetylase 2 0.0345 0.0083 0.3447
Brugia malayi Sodium:solute symporter family protein 0.7916 0.253 1
Brugia malayi GH02984p 0.7916 0.253 1
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.7916 0.253 0.253
Plasmodium vivax histone deacetylase, putative 0.0803 0.0231 1
Echinococcus granulosus potassium large conductance calcium activated 0.0096 0.0002 0.0002
Trypanosoma cruzi histone deacetylase, putative 0.0803 0.0231 1
Plasmodium vivax histone deacetylase 2, putative 0.0803 0.0231 1
Echinococcus granulosus solute carrier family 5 3.1022 1 1
Loa Loa (eye worm) histone deacetylase 0.0803 0.0231 0.0912
Trypanosoma cruzi histone deacetylase 1, putative 0.0715 0.0202 0.8748
Trichomonas vaginalis histone deacetylase, putative 0.0715 0.0202 0.5
Loa Loa (eye worm) hypothetical protein 0.0458 0.0119 0.0472
Echinococcus granulosus high affinity choline transporter 1 0.7916 0.253 0.253
Echinococcus multilocularis histone deacetylase 6 0.0803 0.0231 0.0231
Loa Loa (eye worm) histone deacetylase 11 0.0345 0.0083 0.0326
Echinococcus granulosus histone deacetylase 7 0.0803 0.0231 0.0231
Echinococcus multilocularis histone deacetylase 1 0.0715 0.0202 0.0202
Echinococcus multilocularis histone deacetylase 6 0.0853 0.0247 0.0247
Echinococcus multilocularis sodium:myo inositol cotransporter 3.1022 1 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0003 0.0013
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.7916 0.253 1
Echinococcus multilocularis potassium large conductance calcium activated 0.0096 0.0002 0.0002
Brugia malayi Histone deacetylase family protein 0.0803 0.0231 0.0605
Plasmodium falciparum histone deacetylase, putative 0.0803 0.0231 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.9 uM Tested for inhibition of 5-phosphatase isolated from human erythrocyte membrane ChEMBL. 8411022

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.

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