Detailed information for compound 1090669

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.514 | Formula: C25H27N5O3
  • H donors: 2 H acceptors: 6 LogP: 1.89 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(c1ccncc1)CNC(=O)c1ccc(nn1)N1CCC(CC1)C(=O)c1ccccc1C
  • InChi: 1S/C25H27N5O3/c1-17-4-2-3-5-20(17)24(32)19-10-14-30(15-11-19)23-7-6-21(28-29-23)25(33)27-16-22(31)18-8-12-26-13-9-18/h2-9,12-13,19,22,31H,10-11,14-16H2,1H3,(H,27,33)
  • InChiKey: DLPFHBFBUBWLBM-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
Mus musculus stearoyl-Coenzyme A desaturase 1 Starlite/ChEMBL References
Homo sapiens stearoyl-CoA desaturase (delta-9-desaturase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis stearic acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus 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 cruzi 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 major 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
Plasmodium falciparum stearoyl-CoA desaturase 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
Trypanosoma brucei gambiense 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 yoelii delta-9 fatty acid 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 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
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 infantum 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
Neospora caninum fatty acyl-CoA 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 mexicana stearic 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 major stearic acid desaturase, putative 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
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
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
Brugia malayi Delta5 fatty acid desaturase 0.0018 0.0403 0.0461
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.8422 0.9119
Loa Loa (eye worm) hypothetical protein 0.003 0.0936 0.107
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.046 0.35
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.046 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.046 0.5
Leishmania major stearic acid desaturase, putative 0.0223 0.9197 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0936 0.7114
Trichomonas vaginalis set domain proteins, putative 0.0241 1 1
Schistosoma mansoni ap endonuclease 0.0019 0.046 0.35
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.1315 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.1315 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0403 0.3064
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0936 0.7114
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.1315 0.0896
Schistosoma mansoni fatty acid desaturase 0.0018 0.0403 0.3064
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.046 0.0779
Onchocerca volvulus 0.003 0.0936 0.0555
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.046 0.0065
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1315 0.1037
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0936 0.7114
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.8422 1
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0403 0.0461
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.1315 1
Plasmodium vivax SET domain protein, putative 0.003 0.0936 0.0597
Loa Loa (eye worm) FAT-3 protein 0.0018 0.0403 0.0461
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0936 0.7114
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.046 0.0628
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0403 0.0461
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.1315 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.8422 0.9119
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.046 0.0065
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.1315 1
Brugia malayi Inositol-1 0.0039 0.1315 0.1505
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0403 0.0461
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0403 0.0461
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.1315 0.0896
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.8422 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0212 0.8741 1
Brugia malayi acyl-CoA desaturase 0.0205 0.8422 0.9635
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0887 0.6748
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.1315 0.0896
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.508 0.5812
Toxoplasma gondii exonuclease III APE 0.0019 0.046 0.0628
Trypanosoma cruzi fatty acid desaturase, putative 0.0223 0.9197 1
Onchocerca volvulus 0.0223 0.9197 0.9163
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.046 0.0065
Brugia malayi Pre-SET motif family protein 0.0212 0.8741 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0018 0.0403 0.3064
Loa Loa (eye worm) inositol-1 0.0039 0.1315 0.1505
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.046 0.0527
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0403 0.3064
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0936 0.7114
Echinococcus granulosus Fatty acid desaturase type 1 0.0018 0.0403 0.3064
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1315 0.1037
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.1315 1
Onchocerca volvulus 0.0223 0.9197 0.9163
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0936 0.7114
Trypanosoma brucei fatty acid desaturase, putative 0.0223 0.9197 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.1138 0.5
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.1138 1
Schistosoma mansoni ap endonuclease 0.0019 0.046 0.35
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1315 0.1037
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.8422 0.9635
Brugia malayi MH2 domain containing protein 0.0127 0.508 0.5812
Brugia malayi Pre-SET motif family protein 0.003 0.0936 0.107
Schistosoma mansoni inositol monophosphatase 0.0039 0.1315 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0018 0.0403 0.3064
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0936 0.5838
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.1315 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0936 0.7114
Loa Loa (eye worm) hypothetical protein 0.0018 0.0403 0.0461
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.046 0.35
Leishmania major fatty-acid desaturase, putative 0.0223 0.9197 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1315 0.1037
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.046 0.0527
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.508 0.5812
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.046 0.0065

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 34 nM Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins ChEMBL. 19926281
IC50 (binding) = 144 nM Inhibition of human Scd1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 hrs ChEMBL. 19926281
IC50 (binding) = 187 nM Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins ChEMBL. 19926281
ID50 (functional) Inhibition of Scd1 in po dosed db/db mouse assessed as [14C]oleate to [14C]stearate ratio in liver administered 2 hrs before [14C]stearate challenge measured after 1 hr ChEMBL. 19926281

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.

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