Detailed information for compound 1040371

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 507.525 | Formula: C24H24F3N3O4S
  • H donors: 2 H acceptors: 3 LogP: 4 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCOc1cc(ccc1N1CCOCC1)C(=O)Nc1ncc(s1)Cc1cccc(c1)C(F)(F)F
  • InChi: 1S/C24H24F3N3O4S/c25-24(26,27)18-3-1-2-16(12-18)13-19-15-28-23(35-19)29-22(32)17-4-5-20(21(14-17)34-11-8-31)30-6-9-33-10-7-30/h1-5,12,14-15,31H,6-11,13H2,(H,28,29,32)
  • InChiKey: KOIZRQXNKHUNGR-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
Homo sapiens stearoyl-CoA desaturase (delta-9-desaturase) Starlite/ChEMBL References
Mus musculus stearoyl-Coenzyme A desaturase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana 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
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
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 brucei gambiense 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 donovani 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
Leishmania braziliensis stearic 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
Leishmania major 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
Loa Loa (eye worm) acyl-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 major stearic 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
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
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
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
Leishmania infantum 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
Plasmodium knowlesi stearoyl-CoA desaturase, putative 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
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0018 0.0389 0.0129
Loa Loa (eye worm) hypothetical protein 0.0019 0.0445 0.0484
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0018 0.0389 0.1961
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0015 0.0268 0.026
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0268 0.026
Brugia malayi Pre-SET motif family protein 0.0202 0.8734 0.9869
Onchocerca volvulus 0.0029 0.0886 0.0517
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0389 0.0141
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.8847 0.9153
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0018 0.0389 1
Treponema pallidum ATP-dependent DNA helicase 0.001 0.0017 0.5
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0018 0.0389 0.0129
Giardia lamblia Sgs1 DNA helicase, putative 0.0019 0.0445 0.5
Loa Loa (eye worm) FAT-3 protein 0.0018 0.0389 0.0421
Leishmania major delta-6 fatty acid desaturase 0.0018 0.0389 0.0129
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0445 0.5017
Trypanosoma cruzi fatty acid desaturase, putative 0.0018 0.0389 0.0386
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0445 0.5017
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0018 0.0389 0.0386
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0018 0.0389 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0015 0.0268 0.3021
Loa Loa (eye worm) hypothetical protein 0.0018 0.0389 0.0421
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.0445 0.0443
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0886 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0445 0.0206
Brugia malayi acyl-CoA desaturase 0.0205 0.8847 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0886 0.1002
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0018 0.0389 0.5
Entamoeba histolytica recQ family DNA helicase 0.001 0.0017 0.0381
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0019 0.0445 0.0206
Trichomonas vaginalis set domain proteins, putative 0.023 1 1
Mycobacterium ulcerans hypothetical protein 0.0018 0.0389 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0886 1
Brugia malayi Pre-SET motif family protein 0.0029 0.0886 0.0721
Leishmania major delta-4 fatty acid desaturase 0.0018 0.0389 0.0129
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0019 0.0445 0.0206
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0886 1
Schistosoma mansoni DNA helicase recq1 0.0019 0.0445 0.5017
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0389 0.1961
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0018 0.0389 0.0129
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0018 0.0389 0.1961
Leishmania major fatty acid desaturase, putative 0.0018 0.0389 0.0129
Onchocerca volvulus 0.0223 0.9663 0.965
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.8847 1
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0389 0.0421
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0018 0.0389 0.0129
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0019 0.0445 0.2861
Brugia malayi Delta5 fatty acid desaturase 0.0018 0.0389 0.0141
Mycobacterium ulcerans hypothetical protein 0.0018 0.0389 0.5
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0389 0.0421
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0886 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0015 0.0268 0.0303
Trypanosoma cruzi fatty acid desaturase, putative 0.0223 0.9663 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0019 0.0445 0.2861
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0886 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0268 0.0284
Mycobacterium tuberculosis Probable conserved membrane protein 0.0018 0.0389 1
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0389 0.0141
Loa Loa (eye worm) hypothetical protein 0.001 0.0017 0.00000000040744
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0019 0.0445 0.2861
Leishmania major delta-12 fatty acid desaturase 0.0018 0.0389 0.0129
Trypanosoma cruzi fatty acid desaturase, putative 0.0018 0.0389 0.0386
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0018 0.0389 0.5
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.0445 0.0188
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0019 0.0445 0.2861
Trypanosoma brucei delta-4 fatty acid desaturase 0.0018 0.0389 0.0129
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0018 0.0389 0.0386
Loa Loa (eye worm) hypothetical protein 0.0029 0.0886 0.0985
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0445 0.0206
Leishmania major fatty acid desaturase, putative 0.0018 0.0389 0.0129
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.8847 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0838 0.9219
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0018 0.0389 0.4389
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0886 1
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.0017 0.0191
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0018 0.0389 0.0129
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0018 0.0389 0.0129
Schistosoma mansoni fatty acid desaturase 0.0018 0.0389 0.4389
Onchocerca volvulus 0.0223 0.9663 0.965
Echinococcus multilocularis bloom syndrome protein 0.0019 0.0445 0.2861
Entamoeba histolytica recQ family helicase, putative 0.0019 0.0445 1
Toxoplasma gondii isocitrate dehydrogenase 0.0015 0.0268 0.3021
Echinococcus granulosus bloom syndrome protein 0.0019 0.0445 0.2861
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0389 0.1961
Loa Loa (eye worm) RecQ helicase 0.0019 0.0445 0.0484
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0018 0.0389 0.0129
Mycobacterium ulcerans electron transfer protein FdxB 0.0018 0.0389 0.5
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0018 0.0389 0.0386
Leishmania major delta-5 fatty acid desaturase 0.0018 0.0389 0.0129
Schistosoma mansoni DNA helicase recq5 0.0019 0.0445 0.5017
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0017 0.0019
Leishmania major stearic acid desaturase, putative 0.0223 0.9663 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.0445 0.0188
Echinococcus granulosus Fatty acid desaturase type 1 0.0018 0.0389 0.1961
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0886 1
Trypanosoma brucei fatty acid desaturase, putative 0.0223 0.9663 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0018 0.0389 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.8847 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0018 0.0389 0.5
Leishmania major fatty-acid desaturase, putative 0.0223 0.9663 1
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0018 0.0389 0.0386
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0019 0.0445 0.0484
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.8847 0.9153
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.8734 0.9873
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0268 0.3021
Brugia malayi Bloom's syndrome protein homolog 0.0019 0.0445 0.0206
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0886 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0017 0.0191

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 nM Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate ChEMBL. 19541482
IC50 (binding) = 12 nM Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate ChEMBL. 19541482
Inhibition (binding) = 44 % Inhibition of human stearoyl-CoA desaturase 1 expressed in human 293A cells assessed as ratio of [14C]oleate to [14C]stearate preincubated 30 mins before [14C]stearate challenge ChEMBL. 19541482

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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