Detailed information for compound 981749

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 256.343 | Formula: C16H20N2O
  • H donors: 2 H acceptors: 1 LogP: 1.53 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ccc(c(c1)C#CC1(O)CN2CCC1CC2)C
  • InChi: 1S/C16H20N2O/c1-12-2-3-15(17)10-13(12)4-7-16(19)11-18-8-5-14(16)6-9-18/h2-3,10,14,19H,5-6,8-9,11,17H2,1H3
  • InChiKey: JOCVODMEOYQUNA-UHFFFAOYSA-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
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
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
Trypanosoma brucei gambiense farnesyltransferase, putative,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 congolense 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
Leishmania major 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
Leishmania mexicana farnesyltransferase, 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
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 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 cruzi 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
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.163067 0.304772 1
Echinococcus multilocularis Endonuclease G 0.0292786 0.0131908 0.0131908
Loa Loa (eye worm) hypothetical protein 0.0489409 0.0560434 0.0560434
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0489409 0.0560434 0.0560434
Trypanosoma cruzi squalene synthase, putative 0.0295602 0.0138045 0.0148234
Entamoeba histolytica protein tyrosine phosphatase, putative 0.163067 0.304772 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.163067 0.304772 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.163067 0.304772 1
Echinococcus multilocularis ectonucleotide 0.0414391 0.0396937 0.0396937
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.482062 1 1
Trypanosoma brucei squalene synthase, putative 0.0295602 0.0138045 0.0148234
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.163067 0.304772 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.482062 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.163067 0.304772 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0489409 0.0560434 0.0560434
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0414391 0.0396937 0.0396937
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0489409 0.0560434 0.0434254
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0489409 0.0560434 0.0560434
Brugia malayi Protein-tyrosine phosphatase containing protein 0.482062 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0482744 0.0545908 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0489409 0.0560434 0.0560434
Loa Loa (eye worm) hypothetical protein 0.0489409 0.0560434 0.0560434
Brugia malayi Thrombospondin type 1 domain containing protein 0.106393 0.181255 0.170311
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.106393 0.181255 0.181255
Schistosoma mansoni endonuclease related 0.0292786 0.0131908 0.0131908
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0292786 0.0131908 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.482062 1 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0489409 0.0560434 0.0560434
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0489409 0.0560434 0.0560434
Schistosoma mansoni hypothetical protein 0.106393 0.181255 0.181255
Brugia malayi Protein-tyrosine phosphatase 0.0443373 0.04601 0.0332579
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.163067 0.304772 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.114792 0.199561 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0489409 0.0560434 0.0560434
Leishmania major hypothetical protein, conserved 0.0482744 0.0545908 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.482062 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0482744 0.0545908 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0489409 0.0560434 0.0560434
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.163067 0.304772 0.295479
Leishmania major squalene synthase, putative 0.0295602 0.0138045 0.0148234
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0482744 0.0545908 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0489409 0.0560434 0.0560434
Entamoeba histolytica protein tyrosine phosphatase, putative 0.163067 0.304772 0.5
Loa Loa (eye worm) hypothetical protein 0.0489409 0.0560434 0.0560434
Loa Loa (eye worm) hypothetical protein 0.0414391 0.0396937 0.0396937
Onchocerca volvulus 0.106393 0.181255 0.503407
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0489409 0.0560434 0.0560434
Loa Loa (eye worm) hypothetical protein 0.0433177 0.043788 0.043788
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0489409 0.0560434 0.0560434
Echinococcus granulosus Endonuclease G 0.0292786 0.0131908 0.0131908
Trypanosoma cruzi squalene synthase, putative 0.0295602 0.0138045 0.0148234
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0489409 0.0560434 0.0560434
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.163067 0.304772 0.304772
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0489409 0.0560434 0.0560434
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.163067 0.304772 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0414391 0.0396937 0.0396937
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0489409 0.0560434 0.0560434
Echinococcus granulosus ectonucleotide 0.0414391 0.0396937 0.0396937
Onchocerca volvulus 0.163067 0.304772 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.163067 0.304772 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0489409 0.0560434 0.0560434

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) > 1 uM Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter ChEMBL. 17709461
IC50 (functional) = 11.7 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) = 28.5 uM Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 axenic amastigotes after 72 hrs by resazurin assay ChEMBL. 17709461
IC50 (functional) = 62.4 uM Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 bloodstream form after 72 hrs by resazurin assay ChEMBL. 17709461
IC50 (functional) > 117 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
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:

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.

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