Detailed information for compound 1091067

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.44 | Formula: C21H23N5O
  • H donors: 0 H acceptors: 3 LogP: 3.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1Cc2c(C1)c(ccc2)OC1CCN(CC1)c1ccc(nn1)n1cncc1
  • InChi: 1S/C21H23N5O/c1-3-16-4-2-6-19(18(16)5-1)27-17-9-12-25(13-10-17)20-7-8-21(24-23-20)26-14-11-22-15-26/h2,4,6-8,11,14-15,17H,1,3,5,9-10,12-13H2
  • InChiKey: NMIQYJLELWWMIH-UHFFFAOYSA-N  


Substructure search Similarity search

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
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
Leishmania braziliensis fatty-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
Trypanosoma cruzi fatty 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
Trypanosoma cruzi 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
Leishmania major fatty-acid desaturase, putative 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 cruzi 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
Trypanosoma congolense fatty acid desaturase, putative 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
Leishmania braziliensis stearic acid desaturase 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
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
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
Plasmodium falciparum stearoyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus 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
Onchocerca volvulus 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
Neospora caninum fatty acyl-CoA 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 infantum 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
Loa Loa (eye worm) hypothetical protein 0.0083 0.5475 0.756
Echinococcus granulosus transient receptor potential gamma protein 0.0099 0.7146 0.704
Loa Loa (eye worm) hypothetical protein 0.0083 0.5475 0.756
Loa Loa (eye worm) hypothetical protein 0.0083 0.5475 0.756
Leishmania major stearic acid desaturase, putative 0.0086 0.5781 1
Loa Loa (eye worm) hypothetical protein 0.01 0.7242 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.5475 0.756
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.166 0.1889
Loa Loa (eye worm) animal heme peroxidase 0.0083 0.5475 0.756
Loa Loa (eye worm) hypothetical protein 0.0049 0.166 0.2293
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.166 0.2293
Echinococcus granulosus short transient receptor potential channel 6 0.0065 0.3488 0.3245
Schistosoma mansoni peroxidasin 0.0083 0.5475 0.5013
Loa Loa (eye worm) acyl-CoA desaturase 0.0068 0.3808 0.5259
Brugia malayi Blistered cuticle protein 3 0.0083 0.5475 0.7432
Loa Loa (eye worm) hypothetical protein 0.0083 0.5475 0.756
Loa Loa (eye worm) blistered cuticle protein 3 0.0083 0.5475 0.756
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.166 0.1889
Leishmania major fatty-acid desaturase, putative 0.0086 0.5781 1
Schistosoma mansoni lipoxygenase 0.0087 0.589 0.5471
Echinococcus multilocularis transient receptor potential gamma protein 0.0099 0.7146 0.704
Plasmodium falciparum stearoyl-CoA desaturase 0.0068 0.3808 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.036 0.0497
Echinococcus granulosus tar DNA binding protein 0.0064 0.3393 0.3146
Echinococcus multilocularis short transient receptor potential channel 6 0.0065 0.3488 0.3245
Loa Loa (eye worm) animal heme peroxidase 0.0083 0.5475 0.756
Schistosoma mansoni transient receptor potential channel 4 0.0099 0.7146 0.6855
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.7242 0.6961
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3393 0.2719
Brugia malayi TAR-binding protein 0.0064 0.3393 0.4407
Loa Loa (eye worm) TAR-binding protein 0.0064 0.3393 0.4685
Trypanosoma cruzi fatty acid desaturase, putative 0.0068 0.3808 0.5937
Loa Loa (eye worm) animal heme peroxidase 0.0083 0.5475 0.756
Loa Loa (eye worm) hypothetical protein 0.0083 0.5475 0.756
Schistosoma mansoni transient receptor potential channel 0.0099 0.7146 0.6855
Loa Loa (eye worm) hypothetical protein 0.0083 0.5475 0.756
Brugia malayi RNA binding protein 0.0064 0.3393 0.4407
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.7242 0.7139
Trypanosoma cruzi fatty acid desaturase, putative 0.0086 0.5781 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0068 0.3808 0.5937
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0125 1 1
Echinococcus granulosus transient receptor potential ion channel A 0.0095 0.6786 0.6666
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0068 0.3808 1
Brugia malayi hypothetical protein 0.0083 0.5475 0.7432
Echinococcus multilocularis transcription factor btf3 0.0042 0.0926 0.0587
Brugia malayi Animal haem peroxidase family protein 0.0083 0.5475 0.7432
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.7242 0.7139
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3393 0.2719
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0926 0.5
Entamoeba histolytica transcription factor BTF3, putative 0.0042 0.0926 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3393 0.2719
Brugia malayi Animal haem peroxidase family protein 0.0083 0.5475 0.7432
Echinococcus multilocularis transient receptor potential ion channel A 0.0095 0.6786 0.6666
Trypanosoma brucei fatty acid desaturase, putative 0.0086 0.5781 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.5475 0.756
Loa Loa (eye worm) hypothetical protein 0.0062 0.3128 0.4319
Toxoplasma gondii NAC domain-containing protein 0.0042 0.0926 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.5475 0.756
Loa Loa (eye worm) hypothetical protein 0.0083 0.5475 0.756
Onchocerca volvulus 0.0086 0.5781 0.1733
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3393 0.2719
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0926 0.5
Schistosoma mansoni transient receptor potential channel 0.0065 0.3488 0.2824
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.3393 0.4685
Brugia malayi Peroxidasin 0.0083 0.5475 0.7432
Loa Loa (eye worm) hypothetical protein 0.0083 0.5475 0.756
Loa Loa (eye worm) hypothetical protein 0.0083 0.5475 0.756
Entamoeba histolytica hypothetical protein 0.0042 0.0926 0.5
Schistosoma mansoni lipoxygenase 0.0125 1 1
Brugia malayi acyl-CoA desaturase 0.0068 0.3808 0.5011
Loa Loa (eye worm) animal heme peroxidase 0.0083 0.5475 0.756
Onchocerca volvulus 0.0086 0.5781 0.1733
Brugia malayi Animal haem peroxidase family protein 0.0083 0.5475 0.7432
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0926 0.5
Echinococcus multilocularis tar DNA binding protein 0.0064 0.3393 0.3146
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.3393 0.4407
Schistosoma mansoni peroxidasin 0.0083 0.5475 0.5013
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3393 0.2719
Echinococcus granulosus transcription factor btf3 0.0042 0.0926 0.0587
Echinococcus granulosus peroxidasin 0.0083 0.5475 0.5306
Schistosoma mansoni transient receptor potential channel 0.0065 0.3488 0.2824
Echinococcus multilocularis peroxidasin 0.0083 0.5475 0.5306
Brugia malayi beta-NAC-like protein 0.0042 0.0926 0.0822
Loa Loa (eye worm) hypothetical protein 0.0083 0.5475 0.756
Brugia malayi Animal haem peroxidase family protein 0.0083 0.5475 0.7432
Onchocerca volvulus 0.01 0.7242 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.7146 0.9867
Loa Loa (eye worm) hypothetical protein 0.0083 0.5475 0.756
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.7242 1
Loa Loa (eye worm) ICD-1 protein 0.0042 0.0926 0.1278
Brugia malayi Animal haem peroxidase family protein 0.0083 0.5475 0.7432
Loa Loa (eye worm) RNA binding protein 0.0064 0.3393 0.4685
Echinococcus multilocularis short transient receptor potential channel 6 0.0065 0.3488 0.3245
Echinococcus granulosus short transient receptor potential channel 6 0.0065 0.3488 0.3245

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 nM Inhibition of SCD1 in rat liver microsomes ChEMBL. 20004097

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

No literature references available for this target.

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