Detailed information for compound 272125

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.638 | Formula: C26H26N4O6S2
  • H donors: 4 H acceptors: 4 LogP: 5.95 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)c1ccc(cc1O)N/C(=N\c1cccc(c1)N/C(=N/c1ccc(c(c1)O)C(=O)OCC)/S)/S
  • InChi: 1S/C26H26N4O6S2/c1-3-35-23(33)19-10-8-17(13-21(19)31)29-25(37)27-15-6-5-7-16(12-15)28-26(38)30-18-9-11-20(22(32)14-18)24(34)36-4-2/h5-14,31-32H,3-4H2,1-2H3,(H2,27,29,37)(H2,28,30,38)
  • InChiKey: NWWORPQBXVZJEK-UHFFFAOYSA-N  

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 polyprenyl synthase, putative 0.0746 1 1
Leishmania major polyprenyl synthase, putative 0.0746 1 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0746 1 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0294 0 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0294 0 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0294 0 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0294 0 0.5
Trypanosoma cruzi squalene synthase, putative 0.0547 0.5605 0.5605
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0294 0 0.5
Trypanosoma cruzi squalene synthase, putative 0.0547 0.5605 0.5605
Trypanosoma brucei squalene synthase, putative 0.0547 0.5605 1
Giardia lamblia Farnesyl diphosphate synthase 0.0294 0 0.5
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0294 0 0.5
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0746 1 1
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0746 1 1
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0294 0 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0294 0 0.5
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0746 1 1
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0294 0 0.5
Trypanosoma cruzi polyprenyl synthase, putative 0.0746 1 1
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0746 1 1
Leishmania major squalene synthase, putative 0.0547 0.5605 0.5605

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 32 ug ml-1 Minimum inhibitory concentration against Trichophyton mentagrophytes ChEMBL. 14741262
MIC (functional) = 32 ug ml-1 Minimum inhibitory concentration against Trichophyton ajelloi ChEMBL. 14741262
MIC (functional) = 32 ug ml-1 Minimum inhibitory concentration Microsporum gypseum ChEMBL. 14741262
MIC (functional) = 32 ug ml-1 Minimum inhibitory concentration against Microsporum nanum ChEMBL. 14741262
MIC (functional) = 64 ug ml-1 Minimum inhibitory concentration against Microsporum cookei ChEMBL. 14741262
MIC (functional) = 256 ug ml-1 Minimum inhibitory concentration Staphylococcus aureus ATCC 29213 ChEMBL. 14741262
MIC (functional) > 512 ug ml-1 Minimum inhibitory concentration against Candida albicans ATCC 10231 ChEMBL. 14741262
MIC (functional) > 512 ug ml-1 Minimum inhibitory concentration against Streptococcus faecalis ATCC 29212 ChEMBL. 14741262
MIC (functional) > 512 ug ml-1 Minimum inhibitory concentration against Pseudomonas aeruginosae ATCC 27853 ChEMBL. 14741262
MIC (functional) = 512 ug ml-1 Minimum inhibitory concentration against Escherichia coli ATCC 25853 ChEMBL. 14741262
MIC (functional) >= 512 ug ml-1 Minimum inhibitory concentration against Aspergillus niger ChEMBL. 14741262
MIC (functional) >= 512 ug ml-1 Minimum inhibitory concentration against Aspergillus flavus ChEMBL. 14741262
MIC (functional) > 512 ug ml-1 Minimum inhibitory concentration against Candida albicans ATCC 10231 ChEMBL. 14741262
MIC (functional) = 512 ug ml-1 Minimum inhibitory concentration against Escherichia coli ATCC 25853 ChEMBL. 14741262

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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