Detailed information for compound 6596

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 722.859 | Formula: C38H58O13
  • H donors: 2 H acceptors: 4 LogP: 5.21 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCC(=O)OCC(CC1OC2O[C@]3(C)CCC4C2([C@H]([C@H]1C)CC[C@H]4C)OO3)(CC1OC2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3)O
  • InChi: 1S/C38H58O13/c1-20-7-9-26-22(3)28(44-32-37(26)24(20)13-15-34(5,46-32)48-50-37)17-36(42,19-43-31(41)12-11-30(39)40)18-29-23(4)27-10-8-21(2)25-14-16-35(6)47-33(45-29)38(25,27)51-49-35/h20-29,32-33,42H,7-19H2,1-6H3,(H,39,40)/t20-,21-,22-,23-,24+,25?,26+,27+,28?,29?,32?,33?,34+,35+,36?,37?,38?/m1/s1
  • InChiKey: LKGRAXYPFZAARJ-IWWSESFFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0362466 0.5 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0362466 0.5 0.5
Brugia malayi Polyprenyl synthetase family protein 0.0362466 0.5 0.5
Leishmania major farnesyl pyrophosphate synthase 0.0362466 0.5 0.5
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0362466 0.5 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0362466 0.5 0.5
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0362466 0.5 0.5
Giardia lamblia Farnesyl diphosphate synthase 0.0362466 0.5 0.5
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0362466 0.5 0.5
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0362466 0.5 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0362466 0.5 0.5
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0362466 0.5 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0362466 0.5 0.5
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0362466 0.5 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0362466 0.5 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.0362466 0.5 0.5
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0362466 0.5 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0362466 0.5 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0362466 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 2.4 mg kg-1 day-1 In vivo antimalarial activity in mice infected with P. berghei NY malaria parasite after intravenous administration for 4 days ChEMBL. 12620083
ED50 (functional) = 2.4 mg kg-1 day-1 In vivo antimalarial activity in mice infected with P. berghei NY malaria parasite after intravenous administration for 4 days ChEMBL. 12620083
ED50 (functional) = 4.8 mg kg-1 day-1 In vivo antimalarial activity in mice infected with P. berghei NY malaria parasite after oral administration for 4 days ChEMBL. 12620083
ED50 (functional) = 4.8 mg kg-1 day-1 In vivo antimalarial activity in mice infected with P. berghei NY malaria parasite after oral administration for 4 days ChEMBL. 12620083
ED90 (functional) = 11 mg kg-1 day-1 In vivo antimalarial activity in mice infected with P. berghei NY malaria parasite after intravenous administration for 4 days ChEMBL. 12620083
ED90 (functional) = 11 mg kg-1 day-1 In vivo antimalarial activity in mice infected with P. berghei NY malaria parasite after intravenous administration for 4 days ChEMBL. 12620083
ED90 (functional) = 34 mg kg-1 day-1 In vivo antimalarial activity in mice infected with P. berghei NY malaria parasite after oral administration for 4 days ChEMBL. 12620083
ED90 (functional) = 34 mg kg-1 day-1 In vivo antimalarial activity in mice infected with P. berghei NY malaria parasite after oral administration for 4 days ChEMBL. 12620083
IC50 (functional) = 3 nM In vitro antimalarialactivity against chloroquine sensitive Plasmodium falciparum (NF 54) parasites ChEMBL. 12620083
IC50 (functional) = 3 nM In vitro antimalarialactivity against chloroquine sensitive Plasmodium falciparum (NF 54) parasites ChEMBL. 12620083
Parasite suppression (functional) = 55.4 % In vivo antimalarial activity in mice infected with P. berghei NY malaria parasite after oral administration determined as parasite suppression at 10 mg/kg ChEMBL. 12620083
Parasite suppression (functional) = 55.4 % In vivo antimalarial activity in mice infected with P. berghei NY malaria parasite after oral administration determined as parasite suppression at 10 mg/kg ChEMBL. 12620083
Parasite suppression (functional) = 83.4 % In vivo antimalarial activity in mice infected with P. berghei NY malaria parasite after intravenous administration determined as parasite suppression at 10 mg/kg ChEMBL. 12620083
Parasite suppression (functional) = 83.4 % In vivo antimalarial activity in mice infected with P. berghei NY malaria parasite after intravenous administration determined as parasite suppression at 10 mg/kg ChEMBL. 12620083

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 12620083

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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