Detailed information for compound 912711

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 327.46 | Formula: C21H29NO2
  • H donors: 1 H acceptors: 1 LogP: 4.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCOc1ccc(cc1)C#CC1(O)CN2CCC1CC2
  • InChi: 1S/C21H29NO2/c1-2-3-4-5-16-24-20-8-6-18(7-9-20)10-13-21(23)17-22-14-11-19(21)12-15-22/h6-9,19,23H,2-5,11-12,14-17H2,1H3
  • InChiKey: UISCOYCZAUQYBW-UHFFFAOYSA-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
Trypanosoma cruzi squalene synthase, putative Curated by TDR Targets No references
Trypanosoma cruzi squalene synthase, putative Curated by TDR Targets No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 brucei gambiense farnesyltransferase, putative,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
Trypanosoma congolense 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
Trypanosoma congolense 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 cruzi squalene synthase, 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
Leishmania mexicana farnesyltransferase, 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
Leishmania braziliensis 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
Leishmania major 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 cruzi prenyl protein specific carboxyl methyltransferase, putative 0.14225 1 1
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.00655983 0.00776336 0.00180927
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.00655983 0.00776336 0.00180927
Onchocerca volvulus 0.00655983 0.00776336 0.5
Echinococcus multilocularis 0.14225 1 1
Echinococcus granulosus protein S isoprenylcysteine O methyltransferase 0.14225 1 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.00655983 0.00776336 0.00180927
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.00655983 0.00776336 0.00180927
Brugia malayi Phosphoribosyl transferase domain containing protein 0.00655983 0.00776336 0.00180927
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.00655983 0.00776336 0.00180927
Leishmania major prenyl protein specific carboxyl methyltransferase, putative 0.14225 1 1
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.14225 1 1
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.14225 1 1
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.14225 1 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.00655983 0.00776336 0.00180927
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.00655983 0.00776336 0.00180927
Leishmania major xanthine phosphoribosyltransferase 0.00655983 0.00776336 0.00180927
Toxoplasma gondii isoprenylcysteine carboxyl methyltransferase (icmt) family protein 0.14225 1 1
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.14225 1 1
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.14225 1 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.00655983 0.00776336 0.00180927
Schistosoma mansoni protein-s-isoprenylcysteine o-methyltransferase 0.14225 1 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.00655983 0.00776336 0.00180927
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.00655983 0.00776336 0.00180927
Trypanosoma brucei prenyl protein specific carboxyl methyltransferase 0.14225 1 1
Loa Loa (eye worm) protein-S isoprenylcysteine O-methyltransferase 0.14225 1 1
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.14225 1 1
Brugia malayi protein-S isoprenylcysteine O-methyltransferase, putative 0.14225 1 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.00655983 0.00776336 0.00180927
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.00655983 0.00776336 0.00180927
Plasmodium falciparum protein-S-isoprenylcysteine O-methyltransferase, putative 0.14225 1 1
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.00549818 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0616649 0.410721 1
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.00655983 0.00776336 0.00180927
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.00655983 0.00776336 0.00180927
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.00655983 0.00776336 0.00180927
Mycobacterium tuberculosis Conserved hypothetical membrane protein 0.0616649 0.410721 1
Giardia lamblia Isoprenylcysteine carboxyl methyltransferase 0.14225 1 1
Plasmodium vivax protein-S-isoprenylcysteine O-methyltransferase, putative 0.14225 1 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.00655983 0.00776336 0.00180927

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21(DE3 pLysS) by liquid scintillation counter ChEMBL. 17709461
IC50 (binding) Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter ChEMBL. 17709461
IC50 (functional) = 0.5 uM Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 bloodstream form after 72 hrs by resazurin assay ChEMBL. 17709461
IC50 (functional) = 0.7 uM Antiplasmodial activity after 48 hrs against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 in human erythrocytes by [3H]hypoxanthine uptake ChEMBL. 17709461
IC50 (functional) = 4.7 uM Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 axenic amastigotes after 72 hrs by resazurin assay ChEMBL. 17709461
IC50 (functional) = 5.6 uM Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Tulahuen C2C4 containing lacZ gene in rat L6 cells after 4 days by chlorophenol red-beta-D-galactopyranoside/Nonidet assay ChEMBL. 17709461

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania donovani ChEMBL23 17709461
Trypanosoma cruzi ChEMBL23 17709461
Trypanosoma brucei gambiense 17709461
Plasmodium falciparum 17709461

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:

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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