TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.405 | Formula: C20H22FN3O3
H donors: 2 H acceptors: 2 LogP: 2.71 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CNC(=O)c1cccc(c1)NC(=O)N1CCC(CC1)Oc1ccccc1F
InChi: 1S/C20H22FN3O3/c1-22-19(25)14-5-4-6-15(13-14)23-20(26)24-11-9-16(10-12-24)27-18-8-3-2-7-17(18)21/h2-8,13,16H,9-12H2,1H3,(H,22,25)(H,23,26)
InChiKey: QGEFEAUYOGYRNF-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
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
Plasmodium knowlesi	stearoyl-CoA 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
Onchocerca volvulus		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
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
Plasmodium vivax	stearoyl-CoA desaturase (acyl-CoA desaturase, faty 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
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
Neospora caninum	fatty acyl-CoA 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
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
Leishmania donovani	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
Trypanosoma brucei	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
Trypanosoma cruzi	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
Plasmodium yoelii	delta-9 fatty acid 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
Loa Loa (eye worm)	acyl-CoA 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
Leishmania infantum	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 major	fatty-acid 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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	dna polymerase eta	0.0044	0.2373	0.2185
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0924	0.2091
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0814	0.0814
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0814	0.0814
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0814	0.163
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.001	0.024	0.0543
Trypanosoma brucei	delta-4 fatty acid desaturase	0.0018	0.0754	0.151
Trypanosoma cruzi	fatty acid desaturase, putative	0.0018	0.0754	0.151
Trypanosoma cruzi	fatty acid desaturase, putative	0.0068	0.3875	0.7757
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.024	0.027
Leishmania major	fatty acid desaturase, putative	0.0018	0.0754	0.151
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0814	0.0298
Leishmania major	stearic acid desaturase, putative	0.0086	0.4995	1
Echinococcus granulosus	bloom syndrome protein	0.0024	0.1102	0.0884
Loa Loa (eye worm)	fatty acid desaturase	0.0018	0.0754	0.0849
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0077	0.4418	0.5
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0018	0.0754	0.151
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0027	0.1282	0.2902
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0077	0.4418	0.5
Leishmania major	DNA polymerase eta, putative	0.0044	0.2373	0.475
Loa Loa (eye worm)	hypothetical protein	0.0149	0.8878	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.005	0.2769	0.4744
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0077	0.4418	1
Brugia malayi	acyl-CoA desaturase	0.0068	0.3875	0.4364
Brugia malayi	hypothetical protein	0.0149	0.8878	1
Loa Loa (eye worm)	RecQ helicase	0.0024	0.1102	0.1241
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.024	0.0543
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0418	0.0837
Echinococcus granulosus	Sphingolipid delta4 desaturase DES1	0.0018	0.0754	0.0527
Loa Loa (eye worm)	hypothetical protein	0.0044	0.2373	0.2672
Mycobacterium ulcerans	electron transfer protein FdxB	0.0018	0.0754	0.1707
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Leishmania major	fatty acid desaturase, putative	0.0018	0.0754	0.151
Trypanosoma cruzi	fatty acid desaturase, putative	0.0086	0.4995	1
Loa Loa (eye worm)	acyl-CoA desaturase	0.0068	0.3875	0.4364
Toxoplasma gondii	hypothetical protein	0.0027	0.1282	0.2902
Toxoplasma gondii	sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein	0.0018	0.0754	0.1707
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0814	0.1843
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0077	0.4418	1
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0016	0.0627	0.1418
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.001	0.024	0.027
Echinococcus granulosus	peptidase Clp S14 family	0.005	0.2769	0.2592
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3	0.0018	0.0754	0.1707
Onchocerca volvulus		0.0149	0.8878	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0027	0.1282	0.2902
Trypanosoma brucei	unspecified product	0.0013	0.0448	0.0896
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3	0.0018	0.0754	0.1707
Schistosoma mansoni	hypothetical protein	0.0167	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0814	0.0298
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0814	0.0917
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0448	0.0896
Leishmania major	DNA polymerase eta, putative	0.0031	0.1558	0.312
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0018	0.0754	0.151
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Leishmania major	delta-4 fatty acid desaturase	0.0018	0.0754	0.151
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0814	1
Leishmania major	delta-5 fatty acid desaturase	0.0018	0.0754	0.151
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4418	0.4976
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0077	0.4418	0.5
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.0615	0.1392
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0077	0.4418	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0814	0.163
Onchocerca volvulus		0.0086	0.4995	0.5221
Schistosoma mansoni	DNA helicase recq1	0.001	0.024	0.024
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Trypanosoma cruzi	delta-4 fatty acid desaturase, putative	0.0018	0.0754	0.151
Trypanosoma cruzi	DNA polymerase eta, putative	0.0031	0.1558	0.312
Trypanosoma cruzi	fatty acid desaturase, putative	0.0018	0.0754	0.151
Schistosoma mansoni	blooms syndrome DNA helicase	0.0019	0.0793	0.0793
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.4418	1
Onchocerca volvulus		0.0086	0.4995	0.5221
Loa Loa (eye worm)	fatty acid desaturase	0.0018	0.0754	0.0849
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0077	0.4418	0.4281
Echinococcus multilocularis	geminin	0.0167	1	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0077	0.4418	0.4281
Leishmania major	delta-6 fatty acid desaturase	0.0018	0.0754	0.151
Trypanosoma brucei	delta-6 fatty acid desaturase, putative	0.0018	0.0754	0.151
Trypanosoma brucei	sphingolipid delta 4 desaturase, putative	0.0018	0.0754	0.151
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0031	0.1558	0.3528
Trypanosoma cruzi	DNA polymerase eta, putative	0.0044	0.2373	0.475
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Echinococcus multilocularis	dna polymerase eta	0.0044	0.2373	0.2185
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0077	0.4418	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.7026	0.7914
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Schistosoma mansoni	peptidase Clp (S14 family)	0.0077	0.4418	0.4418
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0814	0.0589
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.024	0.0543
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0448	0.0896
Trypanosoma cruzi	delta-4 fatty acid desaturase, putative	0.0018	0.0754	0.151
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0814	0.163
Plasmodium vivax	stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative	0.0068	0.3875	0.8771
Trypanosoma cruzi	sphingolipid delta 4 desaturase, putative	0.0018	0.0754	0.151
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0814	0.0589
Schistosoma mansoni	DNA polymerase eta	0.0044	0.2373	0.2373
Brugia malayi	Fatty acid desaturase family protein	0.0018	0.0754	0.0849
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0754	0.0849
Mycobacterium ulcerans	hypothetical protein	0.0018	0.0754	0.1707
Giardia lamblia	Sgs1 DNA helicase, putative	0.001	0.024	0.2945
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.005	0.2769	1
Schistosoma mansoni	hypothetical protein	0.0167	1	1
Trypanosoma brucei	fatty acid desaturase, putative	0.0086	0.4995	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0814	0.0589
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0077	0.4418	1
Brugia malayi	Delta5 fatty acid desaturase	0.0018	0.0754	0.0849
Plasmodium falciparum	stearoyl-CoA desaturase	0.0068	0.3875	0.8771
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0814	0.163
Leishmania major	delta-12 fatty acid desaturase	0.0018	0.0754	0.151
Loa Loa (eye worm)	FAT-3 protein	0.0018	0.0754	0.0849
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Echinococcus multilocularis	Peptidase M, neutral zinc metallopeptidases, zinc binding site	0.0018	0.0754	0.0527
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.024	0.027
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Brugia malayi	ImpB/MucB/SamB family protein	0.0044	0.2373	0.2672
Schistosoma mansoni	fatty acid desaturase	0.0018	0.0754	0.0754
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0814	0.579
Brugia malayi	Probable ClpP-like protease	0.0077	0.4418	0.4976
Echinococcus multilocularis	peptidase Clp (S14 family)	0.005	0.2769	0.2592
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3_2	0.0018	0.0754	0.1707
Loa Loa (eye worm)	hypothetical protein	0.001	0.024	0.027
Echinococcus multilocularis	Fatty acid desaturase, type 1	0.0018	0.0754	0.0527
Brugia malayi	Bloom's syndrome protein homolog	0.0024	0.1102	0.1241
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Trypanosoma brucei	unspecified product	0.0019	0.0814	0.163
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Brugia malayi	Fatty acid desaturase family protein	0.0018	0.0754	0.0849
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0814	0.0589
Mycobacterium ulcerans	transmembrane alkane 1-monooxygenase AlkB	0.0018	0.0754	0.1707
Echinococcus multilocularis	bloom syndrome protein	0.0024	0.1102	0.0884
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0018	0.0754	0.151
Mycobacterium ulcerans	hypothetical protein	0.0018	0.0754	0.1707
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0814	0.1843
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0814	0.579
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0077	0.4418	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0814	0.0917
Trypanosoma cruzi	fatty acid desaturase, putative	0.0068	0.3875	0.7757
Echinococcus multilocularis	Peptidase M, neutral zinc metallopeptidases, zinc binding site	0.0018	0.0754	0.0527
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0418	0.0837
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0018	0.0754	0.151
Echinococcus granulosus	Fatty acid desaturase type 1	0.0018	0.0754	0.0527
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.4418	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0448	0.0896
Trichomonas vaginalis	DNA helicase recq, putative	0.0024	0.1102	1
Trypanosoma cruzi	cytochrome b5-dependent oleate desaturase	0.0018	0.0754	0.151
Trichomonas vaginalis	DNA helicase recq1, putative	0.0024	0.1102	1
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0814	0.163
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.005	0.2769	1
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0418	0.0837
Trypanosoma brucei	cytochrome b5-dependent oleate desaturase	0.0018	0.0754	0.151
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0814	1
Trypanosoma brucei	unspecified product	0.0013	0.0448	0.0896
Trypanosoma brucei	DNA polymerase eta, putative	0.0044	0.2373	0.475
Schistosoma mansoni	DNA helicase recq5	0.001	0.024	0.024
Leishmania major	fatty-acid desaturase, putative	0.0086	0.4995	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Reduction in desaturation index in plasma of ob/ob mouse assessed as ratio of C18:0/C18:1n9 at 30 mg/kg bid	ChEMBL.	18632269
Activity (functional)		Reduction in desaturation index in plasma of ob/ob mouse assessed as ratio of C16:0/C16:1n7 at 30 mg/kg bid	ChEMBL.	18632269
Activity (functional)		Reduction in desaturation index in liver of ob/ob mouse assessed as ratio of C18:0/C18:1n9 at 30 mg/kg bid	ChEMBL.	18632269
Activity (functional)		Reduction in desaturation index in liver of ob/ob mouse assessed as ratio of C16:0/C16:1n7 at 30 mg/kg bid	ChEMBL.	18632269
IC50 (binding)	= 0.098 uM	Inhibition of mouse SCD1	ChEMBL.	18632269

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: CHEMBL478198

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 981983