Detailed information for compound 1072040

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.4 | Formula: C20H20F3N5O2
  • H donors: 3 H acceptors: 2 LogP: 1.98 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)NCCn1c2cc(NCc3cccc(c3)C(F)(F)F)ccc2nc(c1=O)C
  • InChi: 1S/C20H20F3N5O2/c1-12-18(29)28(8-7-25-19(24)30)17-10-15(5-6-16(17)27-12)26-11-13-3-2-4-14(9-13)20(21,22)23/h2-6,9-10,26H,7-8,11H2,1H3,(H3,24,25,30)
  • InChiKey: APYONNMRNATNGB-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
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 donovani 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
Leishmania infantum 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 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
Onchocerca volvulus 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 major 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 braziliensis stearic 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
Plasmodium yoelii delta-9 fatty acid desaturase 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 mexicana stearic 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
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
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 mexicana 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
Brugia malayi acyl-CoA 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
Plasmodium falciparum stearoyl-CoA 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
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
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

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
Giardia lamblia Aldose reductase 0.0031 0.0232 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0232 0.3717
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.4648 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0232 0.3717
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0232 0.3717
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0031 0.0232 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0163 0.3584 0.6874
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0031 0.0232 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 0.0232 0.5
Onchocerca volvulus 0.0223 0.5108 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 0.0232 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0232 0.3717
Trichomonas vaginalis aldo/keto reductase, putative 0.0031 0.0232 0.5
Echinococcus granulosus hypothetical protein 0.0031 0.0232 0.3717
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0232 0.3717
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0232 0.3717
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0624 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0232 0.3717
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 0.0232 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0031 0.0232 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0624 1
Entamoeba histolytica aldose reductase, putative 0.0031 0.0232 0.5
Echinococcus multilocularis aldo keto reductase 0.0031 0.0232 0.3717
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 0.0232 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0624 0.0402
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0031 0.0232 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0624 0.0402
Echinococcus granulosus aldo keto reductase 0.0031 0.0232 0.3717
Brugia malayi acyl-CoA desaturase 0.0205 0.4648 0.4521
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0232 0.3717
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.4648 0.9058
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 0.0232 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0624 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0232 0.3717
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 0.0232 0.5
Echinococcus multilocularis aldo keto reductase 0.0031 0.0232 0.3717
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.4648 0.5
Echinococcus multilocularis aldo keto reductase 0.0031 0.0232 0.3717
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0232 0.3717
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0232 0.3717
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0624 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0232 0.3717
Giardia lamblia Aldose reductase 0.0031 0.0232 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0031 0.0232 0.5
Entamoeba histolytica aldose reductase, putative 0.0031 0.0232 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 0.0232 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.4648 0.9058
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0624 1
Mycobacterium ulcerans oxidoreductase 0.0031 0.0232 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0163 0.3584 0.6874
Entamoeba histolytica aldose reductase, putative 0.0031 0.0232 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0232 0.3717
Onchocerca volvulus 0.0223 0.5108 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0031 0.0232 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0232 0.3717
Leishmania major malonyl-coa decarboxylase-like protein 0.0163 0.3584 0.6874
Trypanosoma cruzi fatty acid desaturase, putative 0.0223 0.5108 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0232 0.3717
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 0.0232 0.5
Toxoplasma gondii aldose reductase, putative 0.0031 0.0232 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0624 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0232 0.3717
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0232 0.3717
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 0.0232 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 0.0232 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.0223 0.5108 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0232 0.3717
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0232 0.3717
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0232 0.3717
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 0.0232 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0031 0.0232 0.5
Leishmania major fatty-acid desaturase, putative 0.0223 0.5108 1
Echinococcus granulosus aldo keto reductase 0.0031 0.0232 0.3717
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.4648 0.4521
Echinococcus granulosus aldo keto reductase 0.0031 0.0232 0.3717
Leishmania major stearic acid desaturase, putative 0.0223 0.5108 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0624 1
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0163 0.3584 0.6874
Echinococcus multilocularis aldo keto reductase 0.0031 0.0232 0.3717
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 0.0232 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 nM Inhibition of stearoyl-CoA delta9 desaturase in rat microsome ChEMBL. 19577469
IC50 (binding) > 1000 nM Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells ChEMBL. 19577469

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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