Detailed information for compound 1061046

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.351 | Formula: C15H14F3N3OS
  • H donors: 0 H acceptors: 2 LogP: 3.22 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1C(F)(F)F)N1CCN(CC1)c1nccs1
  • InChi: 1S/C15H14F3N3OS/c16-15(17,18)12-4-2-1-3-11(12)13(22)20-6-8-21(9-7-20)14-19-5-10-23-14/h1-5,10H,6-9H2
  • InChiKey: GEQZFSCFWGCHOX-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
Homo sapiens stearoyl-CoA desaturase (delta-9-desaturase) Starlite/ChEMBL References
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
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 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
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
Trypanosoma cruzi 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
Trypanosoma brucei fatty acid 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
Trypanosoma congolense 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
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
Neospora caninum fatty acyl-CoA 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
Onchocerca volvulus 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
Plasmodium falciparum stearoyl-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 infantum 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
Onchocerca volvulus 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
Schistosoma mansoni tar DNA-binding protein 0.0127 0.4739 1
Brugia malayi RNA binding protein 0.0127 0.4739 0.4739
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Schistosoma mansoni lamin 0.0027 0.0528 0.0901
Onchocerca volvulus 0.0027 0.0528 0.048
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi neuropeptide F receptor 0.0017 0.0112 0.0112
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.8036 0.9119
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0152 0.0086
Brugia malayi Dopamine receptor 0.0017 0.0112 0.0112
Loa Loa (eye worm) RNA binding protein 0.0127 0.4739 0.4739
Brugia malayi acyl-CoA desaturase 0.0205 0.8036 0.8036
Schistosoma mansoni rab6-interacting 0.002 0.0222 0.0239
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi hypothetical protein 0.002 0.0222 0.0222
Schistosoma mansoni hypothetical protein 0.002 0.0222 0.0239
Brugia malayi hypothetical protein 0.0037 0.0937 0.0937
Onchocerca volvulus 0.0223 0.8797 1
Brugia malayi TAR-binding protein 0.0127 0.4739 0.4739
Loa Loa (eye worm) hypothetical protein 0.0026 0.0508 0.0508
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi intermediate filament protein 0.0027 0.0528 0.0528
Mycobacterium ulcerans electron transfer protein FdxB 0.0018 0.0152 0.5
Schistosoma mansoni polycystin 1-related 0.002 0.0222 0.0239
Trypanosoma cruzi fatty acid desaturase, putative 0.0223 0.8797 1
Brugia malayi hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Schistosoma mansoni fatty acid desaturase 0.0018 0.0152 0.0086
Brugia malayi RNA recognition motif domain containing protein 0.0127 0.4739 0.4739
Brugia malayi G protein-coupled receptor F59B2.13 0.0017 0.0112 0.0112
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0222 0.0239
Echinococcus multilocularis musashi 0.0027 0.0528 0.0901
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0018 0.0152 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0018 0.0152 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Schistosoma mansoni tar DNA-binding protein 0.0127 0.4739 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0018 0.0152 0.0086
Brugia malayi Doublecortin family protein 0.002 0.0222 0.0222
Brugia malayi putative neuropeptide receptor 0.0017 0.0112 0.0112
Brugia malayi hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0152 0.0086
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0222 0.0239
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Entamoeba histolytica hypothetical protein 0.0037 0.0937 0.5
Brugia malayi Delta5 fatty acid desaturase 0.0018 0.0152 0.0152
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0152 0.0152
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0017 0.0112 0.0112
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0017 0.0112 0.0112
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0528 0.0528
Brugia malayi Melatonin receptor type 1A 0.0017 0.0112 0.0112
Schistosoma mansoni rab6-interacting 0.002 0.0222 0.0239
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0528 0.0528
Loa Loa (eye worm) hypothetical protein 0.0018 0.0152 0.0152
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0018 0.0152 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Onchocerca volvulus 0.002 0.0222 0.0127
Echinococcus granulosus lamin 0.0027 0.0528 0.0901
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0152 0.0152
Echinococcus multilocularis RUN 0.002 0.0222 0.0239
Schistosoma mansoni intermediate filament proteins 0.0027 0.0528 0.0901
Echinococcus multilocularis Polycystic kidney disease protein 0.002 0.0222 0.0239
Mycobacterium ulcerans hypothetical protein 0.0018 0.0152 0.5
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0018 0.0152 0.5
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0018 0.0152 0.5
Leishmania major fatty-acid desaturase, putative 0.0223 0.8797 1
Schistosoma mansoni lamin 0.0027 0.0528 0.0901
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.8036 1
Echinococcus multilocularis lamin dm0 0.0027 0.0528 0.0901
Entamoeba histolytica hypothetical protein 0.0037 0.0937 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi RE15519p 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.8036 0.8036
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0152 0.0152
Brugia malayi hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) FAT-3 protein 0.0018 0.0152 0.0152
Brugia malayi hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi hypothetical protein 0.0017 0.0112 0.0112
Entamoeba histolytica hypothetical protein 0.0037 0.0937 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Echinococcus granulosus lamin dm0 0.0027 0.0528 0.0901
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.8036 1
Leishmania major stearic acid desaturase, putative 0.0223 0.8797 1
Schistosoma mansoni hypothetical protein 0.0037 0.0937 0.1783
Schistosoma mansoni tar DNA-binding protein 0.0127 0.4739 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi G-protein coupled receptor 0.0017 0.0112 0.0112
Schistosoma mansoni lipoxygenase 0.0055 0.172 0.3476
Onchocerca volvulus 0.0018 0.0152 0.0046
Mycobacterium tuberculosis Probable conserved membrane protein 0.0018 0.0152 0.5
Echinococcus granulosus Polycystic kidney disease protein 0.002 0.0222 0.0239
Schistosoma mansoni loxhd1 0.002 0.0222 0.0239
Brugia malayi hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) melatonin receptor type 1A 0.0017 0.0112 0.0112
Echinococcus multilocularis tar DNA binding protein 0.0127 0.4739 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0528 0.0528
Brugia malayi Serotonin receptor 0.0017 0.0112 0.0112
Brugia malayi ORL1-like opioid receptor 0.0017 0.0112 0.0112
Loa Loa (eye worm) neuropeptide F receptor 0.0017 0.0112 0.0112
Onchocerca volvulus 0.0223 0.8797 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0222 0.0239
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0222 0.0239
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi AKH receptor 0.0017 0.0112 0.0112
Schistosoma mansoni lipoxygenase 0.002 0.0222 0.0239
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0018 0.0152 0.0086
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0017 0.0112 0.0112
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.8036 0.9119
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0055 0.172 0.3476
Loa Loa (eye worm) hypothetical protein 0.002 0.0222 0.0222
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0017 0.0112 0.0112
Brugia malayi Tachykinin-like peptides receptor 99D 0.0017 0.0112 0.0112
Loa Loa (eye worm) TAR-binding protein 0.0127 0.4739 0.4739
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0127 0.4739 0.4739
Onchocerca volvulus 0.0027 0.0528 0.048
Loa Loa (eye worm) hypothetical protein 0.0027 0.0528 0.0528
Brugia malayi sulfakinin receptor protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) doublecortin family protein 0.002 0.0222 0.0222
Trypanosoma brucei fatty acid desaturase, putative 0.0223 0.8797 1
Mycobacterium ulcerans hypothetical protein 0.0018 0.0152 0.5
Brugia malayi putative neuropeptide receptor NPR1 0.0017 0.0112 0.0112
Schistosoma mansoni tar DNA-binding protein 0.0127 0.4739 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0018 0.0152 0.5
Brugia malayi GnHR receptor homolog 0.0017 0.0112 0.0112
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0152 0.0152
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0937 0.1783
Loa Loa (eye worm) G-protein coupled receptor 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi G protein-coupled receptor 0.0017 0.0112 0.0112
Echinococcus granulosus tar DNA binding protein 0.0127 0.4739 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Echinococcus granulosus intermediate filament protein 0.0027 0.0528 0.0901
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Entamoeba histolytica hypothetical protein 0.0037 0.0937 0.5
Loa Loa (eye worm) TYRA-2 protein 0.0017 0.0112 0.0112
Brugia malayi Dopamine receptor protein 1 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0017 0.0112 0.0112
Brugia malayi G-protein coupled receptor 0.0017 0.0112 0.0112
Loa Loa (eye worm) G-protein coupled receptor 0.0017 0.0112 0.0112
Brugia malayi Serotonin receptor 0.0017 0.0112 0.0112
Loa Loa (eye worm) neuropeptide F receptor 0.0017 0.0112 0.0112
Echinococcus multilocularis lamin 0.0027 0.0528 0.0901
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0937 0.1783
Schistosoma mansoni tar DNA-binding protein 0.0127 0.4739 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi neuropeptide F receptor 0.0017 0.0112 0.0112
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0251 1 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0055 0.172 0.3476
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Echinococcus granulosus Fatty acid desaturase type 1 0.0018 0.0152 0.0086
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0018 0.0152 0.5
Brugia malayi hypothetical protein 0.002 0.0222 0.0222
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0937 0.1783
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi Dopamine receptor protein 2 0.0017 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.002 0.0222 0.0222
Onchocerca volvulus 0.002 0.0222 0.0127
Echinococcus granulosus RUN 0.002 0.0222 0.0239
Brugia malayi hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi hypothetical protein 0.0017 0.0112 0.0112
Brugia malayi larval opioid receptor 0.0017 0.0112 0.0112

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 uM Inhibition of SCD1 in rat liver microsomes assessed as formation of oleoyl-CoA from 9,10-3H-steroyl-CoA ChEMBL. 19632834
IC50 (binding) = 13 uM Inhibition of SCD1 in human HepG2 cells by whole cell assay ChEMBL. 19632834

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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