Detailed information for compound 513025

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.543 | Formula: C26H31N3O3
  • H donors: 2 H acceptors: 3 LogP: 2.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@H]1CN(C[C@H]1O)c1ccc(c(n1)Cc1ccccc1)C#C[C@@]1(O)CN2CCC1CC2
  • InChi: 1S/C26H31N3O3/c1-32-24-17-29(16-23(24)30)25-8-7-20(22(27-25)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21,23-24,30-31H,10-11,13-18H2,1H3/t23-,24+,26-/m1/s1
  • InChiKey: NDEOTZXSBKCQLS-RMTZWNOUSA-N  

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
Trypanosoma cruzi squalene synthase, putative Curated by TDR Targets No references
Homo sapiens farnesyl-diphosphate farnesyltransferase 1 Starlite/ChEMBL References
Trypanosoma cruzi squalene synthase, putative Curated by TDR Targets No references
Leishmania major squalene synthase, putative Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense farnesyltransferase, putative,squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania infantum squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania donovani farnesyltransferase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma cruzi squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma brucei squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania braziliensis squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania major squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania mexicana farnesyltransferase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Candida albicans squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma cruzi squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Candida albicans squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470

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 brucei squalene synthase, putative 0.0591204 0.5 0.5
Trypanosoma cruzi squalene synthase, putative 0.0591204 0.5 0.5
Trypanosoma cruzi squalene synthase, putative 0.0591204 0.5 0.5
Leishmania major squalene synthase, putative 0.0591204 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) 0 Growth inhibition of rat L6 cells ChEMBL. 17371809
IC50 (binding) = 0.00084 uM Inhibition of Trypanosoma cruzi recombinant squalene synthase ChEMBL. 17371809
IC50 (binding) = 0.0015 uM Inhibition of human recombinant squalene synthase ChEMBL. 17371809
IC50 (binding) = 0.0015 uM Inhibition of human recombinant squalene synthase ChEMBL. 17371809
IC50 (functional) = 0.008 uM Antitrypanosomal activity against intracellular Trypanosoma cruzi amastigotes in rat L6 cells ChEMBL. 17371809
IC50 (functional) = 0.008 uM Antitrypanosomal activity against intracellular Trypanosoma cruzi amastigotes in rat L6 cells ChEMBL. 17371809
IC50 (binding) = 0.013 uM Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter ChEMBL. 17709461
Ratio IC50 (binding) = 1.8 Selectivity index, ratio of IC50 for human recombinat squalene synthase over IC50 for Trypanosoma cruzi squalene synthase ChEMBL. 17371809

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 17371809

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:

Affected Entity Phenotypic quality Occurs in Occurs at Evidence Observed in Targets
growth (GO:0040007) decreased (PATO:0000468) amastigote (BTO:0000062) inferred from in vitro culture assay (ECO:0000182) Trypanosoma cruzi 34834  
Annotator: millerja@u.washington.edu Comment: References: 15215084 17643987 17709461 2073100 3056256 9661019
growth (GO:0040007) decreased (PATO:0000468) amastigote (BTO:0000062) inferred from in vitro culture assay (ECO:0000182) Trypanosoma cruzi 47047  
Annotator: millerja@u.washington.edu Comment: References: 15215084 17643987 17709461 2073100 3056256 9661019
catalytic activity (GO:0003824) decreased (PATO:0000468) inferred from enzyme inhibition (ECO:0000184) Trypanosoma cruzi 34834  
Annotator: millerja@u.washington.edu Comment: References: 12467972 15215084 17371809
catalytic activity (GO:0003824) decreased (PATO:0000468) inferred from enzyme inhibition (ECO:0000184) Trypanosoma cruzi 47047  
Annotator: millerja@u.washington.edu Comment: References: 12467972 15215084 17371809
growth (GO:0040007) decreased (PATO:0000468) trypomastigote (BTO:0001398) inferred from animal model system (ECO:0000179) Trypanosoma cruzi 34834  
Annotator: millerja@u.washington.edu Comment: Compounds illustrated in Figure 2 in referenced publication References: 15215084
growth (GO:0040007) decreased (PATO:0000468) trypomastigote (BTO:0001398) inferred from animal model system (ECO:0000179) Trypanosoma cruzi 47047  
Annotator: millerja@u.washington.edu Comment: Compounds illustrated in Figure 2 in referenced publication References: 15215084

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

2 literature references were collected for this gene.

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