Detailed information for compound 1823683

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.501 | Formula: C20H24FN5OS
  • H donors: 2 H acceptors: 2 LogP: 2.46 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)N(CC2)C1CCN(CC1)C(=O)Nc1nc2c(s1)CNCC2
  • InChi: 1S/C20H24FN5OS/c21-14-2-1-13-4-10-26(17(13)11-14)15-5-8-25(9-6-15)20(27)24-19-23-16-3-7-22-12-18(16)28-19/h1-2,11,15,22H,3-10,12H2,(H,23,24,27)
  • InChiKey: PXOQMUPPNGWVGC-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
Rattus norvegicus Acyl-CoA desaturase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium berghei stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium yoelii delta-9 fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma congolense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Neospora caninum fatty acyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium falciparum stearoyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei gambiense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Brugia malayi acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania infantum fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania braziliensis stearic acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania braziliensis fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania infantum stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Loa Loa (eye worm) acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium knowlesi stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9 fatty acid desaturase Acyl-CoA desaturase 1   358 aa 317 aa 27.1 %
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9 fatty acid desaturase Acyl-CoA desaturase 1   358 aa 317 aa 27.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei endonuclease G, putative 0.0108 0.0709 1
Onchocerca volvulus 0.0386 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0179 0.309 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0179 0.309 0.2563
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0179 0.309 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.309 0.1195
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0386 1 1
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0108 0.0709 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0179 0.309 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0108 0.0709 1
Echinococcus granulosus ectonucleotide 0.0151 0.2152 0.6061
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0179 0.309 0.2563
Trypanosoma brucei endonuclease G, putative 0.0108 0.0709 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0151 0.2152 0.6061
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0179 0.309 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0179 0.309 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0179 0.309 0.2563
Onchocerca volvulus 0.0179 0.309 0.309
Loa Loa (eye worm) hypothetical protein 0.0179 0.309 0.1195
Schistosoma mansoni hypothetical protein 0.0386 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0179 0.309 1
Onchocerca volvulus 0.0179 0.309 0.309
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0179 0.309 0.2563
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0179 0.309 0.2563
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0179 0.309 1
Echinococcus multilocularis ectonucleotide 0.0151 0.2152 0.6061
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0179 0.309 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0179 0.309 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0151 0.2152 0.6061
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0179 0.309 1
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0108 0.0709 0.5
Trypanosoma cruzi endonuclease G, putative 0.0108 0.0709 1
Trypanosoma brucei endonuclease G, putative 0.0108 0.0709 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0179 0.309 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0108 0.0709 1
Trypanosoma cruzi endonuclease G, putative 0.0108 0.0709 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.309 0.1195
Leishmania major endonuclease G, putative 0.0108 0.0709 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 29 nM Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation ChEMBL. 24153205
IC50 (binding) = 29 nM SCD1 Enzymatic Assay BINDINGDB. No reference
INH (binding) = 16 nM Inhibition of SCD1 in human A431 cells assessed as conversion of 13C-palmitic acid to 13C-palmitoleic acid after 4 hrs by LC/MS analysis ChEMBL. 24153205

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.

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