Detailed information for compound 998616

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.484 | Formula: C17H17K2O6P
  • H donors: 2 H acceptors: 4 LogP: 2.16 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CP(=O)([O-])[O-])OCCCc1cccc(c1)Oc1ccccc1.[K+].[K+]
  • InChi: 1S/C17H19O6P.2K/c18-17(13-24(19,20)21)22-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15;;/h1-4,6,8-10,12H,5,7,11,13H2,(H2,19,20,21);;/q;2*+1/p-2
  • InChiKey: ABQFSBDLTVTJLP-UHFFFAOYSA-L  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Staphylococcus aureus Dehydrosqualene synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans phytoene synthase, CrtB Get druggable targets OG5_131363 All targets in OG5_131363
Mycobacterium tuberculosis Probable phytoene synthase PhyA Get druggable targets OG5_131363 All targets in OG5_131363

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma congolense squalene synthase, putative Dehydrosqualene synthase   287 aa 240 aa 22.1 %
Trypanosoma congolense squalene synthase, putative Dehydrosqualene synthase   287 aa 236 aa 22.9 %
Leishmania mexicana farnesyltransferase, putative Dehydrosqualene synthase   287 aa 319 aa 21.0 %
Leishmania infantum squalene synthase, putative Dehydrosqualene synthase   287 aa 320 aa 21.2 %
Trypanosoma congolense squalene synthase, putative Dehydrosqualene synthase   287 aa 240 aa 22.1 %
Leishmania braziliensis squalene synthase, putative Dehydrosqualene synthase   287 aa 319 aa 20.4 %
Leishmania donovani farnesyltransferase, putative Dehydrosqualene synthase   287 aa 320 aa 21.2 %
Trypanosoma brucei gambiense farnesyltransferase, putative,squalene synthase, putative Dehydrosqualene synthase   287 aa 237 aa 21.5 %
Trypanosoma brucei squalene synthase, putative Dehydrosqualene synthase   287 aa 237 aa 21.5 %
Leishmania major squalene synthase, putative Dehydrosqualene synthase   287 aa 320 aa 20.9 %
Loa Loa (eye worm) hypothetical protein Dehydrosqualene synthase   287 aa 233 aa 21.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0094 0 0.5
Echinococcus multilocularis kinesin family 1 0.0667 1 1
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0094 0 0.5
Leishmania major squalene synthase, putative 0.0094 0 0.5
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.0448 0.618 0.5
Trypanosoma cruzi squalene synthase, putative 0.0094 0 0.5
Trypanosoma cruzi phytoene synthase, putative 0.0094 0 0.5
Mycobacterium ulcerans phytoene synthase, CrtB 0.0448 0.618 0.5
Trypanosoma cruzi squalene synthase, putative 0.0094 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0094 0 0.5
Schistosoma mansoni hypothetical protein 0.0581 0.8487 1
Trypanosoma brucei squalene synthase, putative 0.0094 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 69 uM Cytotoxicity against human MCF7 cells after 4 days by MTT assay ChEMBL. 19456099
IC50 (ADMET) = 86 uM Cytotoxicity against human NCI-H460 cells after 4 days by MTT assay ChEMBL. 19456099
IC50 (ADMET) = 86 uM Cytotoxicity against human SF268 cells after 4 days by MTT assay ChEMBL. 19456099
Ki (binding) = 5.7 uM Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay ChEMBL. 19456099
Ki (binding) > 30 uM Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation ChEMBL. 19456099

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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