TDR Targets

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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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
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
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
Trypanosoma cruzi	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
Leishmania major	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
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 braziliensis	stearic acid desaturase	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
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
Leishmania braziliensis	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
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
Loa Loa (eye worm)	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
Trypanosoma brucei	fatty 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

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

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

ChEMBL: CHEMBL576780

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 1072040