TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.475 | Formula: C19H23FN4O2S
H donors: 2 H acceptors: 3 LogP: 2.59 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OCCc1csc(n1)NC(=O)N1CCC(CC1)N1CCc2c1cc(F)cc2
InChi: 1S/C19H23FN4O2S/c20-14-2-1-13-3-9-24(17(13)11-14)16-4-7-23(8-5-16)19(26)22-18-21-15(6-10-25)12-27-18/h1-2,11-12,16,25H,3-10H2,(H,21,22,26)
InChiKey: OWPXLNCGSKKDQJ-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
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
Plasmodium falciparum	stearoyl-CoA 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
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
Plasmodium yoelii	delta-9 fatty acid desaturase	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
Onchocerca volvulus		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
Loa Loa (eye worm)	acyl-CoA desaturase	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 donovani	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	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
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
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
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
Trypanosoma cruzi	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
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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Protein kinase domain containing protein	0.0084	0.0338	0.0409
Schistosoma mansoni	serine/threonine protein kinase	0.0084	0.0338	0.026
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.0338	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0084	0.0338	0.026
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.0338	1
Echinococcus granulosus	protein kinase C gamma type	0.0486	0.875	0.874
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0084	0.0338	0.026
Echinococcus multilocularis	protein kinase c iota type	0.0144	0.1588	0.152
Echinococcus granulosus	RNA directed DNA polymerase	0.0389	0.6723	0.6697
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0338	0.0424
Brugia malayi	p70 ribosomal S6 kinase beta	0.0084	0.0338	0.0409
Onchocerca volvulus		0.0086	0.0378	1
Leishmania major	stearic acid desaturase, putative	0.0086	0.0378	0.5
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0084	0.0338	0.026
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.0338	1
Entamoeba histolytica	protein kinase, putative	0.0084	0.0338	0.5
Brugia malayi	Protein kinase domain containing protein	0.0084	0.0338	0.0409
Entamoeba histolytica	protein kinase, putative	0.0084	0.0338	0.5
Entamoeba histolytica	protein kinase, putative	0.0084	0.0338	0.5
Plasmodium vivax	stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative	0.0068	0	0.5
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0545	1	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.0389	0.6723	0.6697
Trypanosoma cruzi	fatty acid desaturase, putative	0.0086	0.0378	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0084	0.0338	0.026
Schistosoma mansoni	serine/threonine protein kinase	0.0156	0.1847	0.1782
Brugia malayi	protein kinase C II.	0.0156	0.1847	0.2234
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0156	0.1847	0.2317
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0084	0.0338	0.026
Schistosoma mansoni	serine/threonine protein kinase	0.0545	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0084	0.0338	0.026
Plasmodium falciparum	stearoyl-CoA desaturase	0.0068	0	0.5
Brugia malayi	Protein kinase c protein 2	0.0463	0.8271	1
Schistosoma mansoni	serine/threonine kinase	0.0084	0.0338	0.026
Brugia malayi	Protein kinase domain containing protein	0.0084	0.0338	0.0409
Onchocerca volvulus		0.0086	0.0378	1
Trypanosoma brucei	fatty acid desaturase, putative	0.0086	0.0378	1
Brugia malayi	Hr1 repeat family protein	0.0084	0.0338	0.0409
Leishmania major	fatty-acid desaturase, putative	0.0086	0.0378	0.5
Loa Loa (eye worm)	hypothetical protein	0.0449	0.7973	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0084	0.0338	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0389	0.6723	0.8433
Echinococcus granulosus	protein kinase c epsilon type	0.0156	0.1847	0.1782
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0084	0.0338	0.0424
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0084	0.0338	0.026
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.0338	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0156	0.1847	0.1782
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.0338	1
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.0338	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0084	0.0338	0.026
Schistosoma mansoni	atypical protein kinase C	0.0144	0.1588	0.152
Schistosoma mansoni	serine/threonine protein kinase	0.0545	1	1
Echinococcus granulosus	protein kinase c iota type	0.0144	0.1588	0.152
Toxoplasma gondii	AGC kinase	0.0084	0.0338	0.5
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0084	0.0338	0.026
Echinococcus granulosus	serine:threonine protein kinase N2	0.0084	0.0338	0.026
Schistosoma mansoni	serine/threonine protein kinase	0.0084	0.0338	0.026
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0084	0.0338	0.026
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0084	0.0338	0.0424
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0389	0.6723	0.6697
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.0338	1
Echinococcus multilocularis	serine threonine protein kinase	0.0486	0.875	0.874
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0084	0.0338	0.0424
Entamoeba histolytica	protein kinase, putative	0.0084	0.0338	0.5
Echinococcus granulosus	NDR protein kinase	0.0084	0.0338	0.026
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.0338	1
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0084	0.0338	0.0424
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.0338	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0084	0.0338	0.0424
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.0338	1
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.0338	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.008	0.01
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0403	0.7021	0.8806
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0084	0.0338	0.0424
Schistosoma mansoni	serine/threonine protein kinase	0.0084	0.0338	0.026

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 20 nM	Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation	ChEMBL.	24153205
IC50 (binding)	= 20 nM	SCD1 Enzymatic Assay	BINDINGDB.	No reference
INH (binding)	= 18 nM	Inhibition of SCD1 in human A431 cells assessed as conversion of 13C-palmitic acid to 13C-palmitoleic acid after 4 hrs by LC/MS analysis	ChEMBL.	24153205

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

ChEMBL: CHEMBL3093873

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1823696