TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 498.5 | Formula: C25H25F3N6O2
H donors: 2 H acceptors: 4 LogP: 3.38 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(nn1)N1CCC2(CC1)CCc1c(O2)cccc1C(F)(F)F)NCc1cccnc1
InChi: 1S/C25H25F3N6O2/c26-25(27,28)19-4-1-5-20-18(19)8-9-24(36-20)10-13-34(14-11-24)22-7-6-21(32-33-22)31-23(35)30-16-17-3-2-12-29-15-17/h1-7,12,15H,8-11,13-14,16H2,(H2,30,31,32,35)
InChiKey: MUKSRTNWEITUID-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
Homo sapiens	stearoyl-CoA desaturase (delta-9-desaturase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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	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
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
Trypanosoma cruzi	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	stearic 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
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
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
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
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
Trypanosoma cruzi	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
Leishmania major	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
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

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
Entamoeba histolytica	hypothetical protein	0.0035	0.0242	0.1641
Mycobacterium ulcerans	hypothetical protein	0.0018	0.0024	0.1569
Onchocerca volvulus		0.0223	0.2691	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0441	0.1754
Schistosoma mansoni	hypothetical protein	0.0035	0.0242	0.213
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.1048	1
Brugia malayi	hypothetical protein	0.0035	0.0242	0.0897
Entamoeba histolytica	hypothetical protein	0.0035	0.0242	0.1641
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0088	1
Toxoplasma gondii	sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein	0.0018	0.0024	0.5
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0396	0.0373
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0309
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0242	0.213
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0321	0.0739
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1029	0.4159
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0088	0.0262
Mycobacterium ulcerans	transmembrane alkane 1-monooxygenase AlkB	0.0018	0.0024	0.1569
Mycobacterium ulcerans	hypothetical protein	0.0018	0.0024	0.1569
Onchocerca volvulus		0.0023	0.0088	0.0239
Echinococcus granulosus	Niemann Pick C1 protein	0.0095	0.1029	0.25
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.0412	0.3788
Brugia malayi	acyl-CoA desaturase	0.0205	0.2456	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	1
Brugia malayi	CHE-14 protein	0.0041	0.0321	0.1221
Loa Loa (eye worm)	fatty acid desaturase	0.0018	0.0024	0.0048
Mycobacterium ulcerans	electron transfer protein FdxB	0.0018	0.0024	0.1569
Leishmania major	stearic acid desaturase, putative	0.0223	0.2691	1
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0321	0.0739
Schistosoma mansoni	hypothetical protein	0.0039	0.0302	0.2714
Schistosoma mansoni	hypothetical protein	0.0039	0.0302	0.2714
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0088	1
Echinococcus granulosus	expressed conserved protein	0.0089	0.0954	0.2313
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0321	0.1264
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3	0.0018	0.0024	0.1569
Trypanosoma cruzi	fatty acid desaturase, putative	0.0223	0.2691	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0024	0.0048
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0417	0.1615
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0088	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0088	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0088	0.0239
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0088	1
Leishmania major	fatty-acid desaturase, putative	0.0223	0.2691	1
Echinococcus multilocularis	tumor protein p63	0.0326	0.4044	0.403
Onchocerca volvulus		0.0223	0.2691	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0242	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0417	0.1656
Echinococcus multilocularis	Niemann Pick C1 protein	0.0136	0.1561	0.1541
Plasmodium vivax	stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative	0.0205	0.2456	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0136	0.1561	0.3823
Entamoeba histolytica	hypothetical protein	0.0035	0.0242	0.1641
Onchocerca volvulus		0.0048	0.0412	0.1454
Loa Loa (eye worm)	acyl-CoA desaturase	0.0205	0.2456	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0012	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0088	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0088	0.0262
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0417	0.1615
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0321	0.0298
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0088	0.0239
Plasmodium falciparum	stearoyl-CoA desaturase	0.0205	0.2456	1
Loa Loa (eye worm)	fatty acid desaturase	0.0018	0.0024	0.0048
Loa Loa (eye worm)	FAT-3 protein	0.0018	0.0024	0.0048
Mycobacterium tuberculosis	Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f	0.0018	0.0024	0.2741
Mycobacterium tuberculosis	Probable conserved membrane protein	0.0018	0.0024	0.2741
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0412	0.1635
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0309
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0218	0.0798
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0012	0.139
Schistosoma mansoni	hypothetical protein	0.0039	0.0302	0.2714
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0309
Brugia malayi	Niemann-Pick C1 protein precursor	0.0095	0.1029	0.4131
Schistosoma mansoni	hypothetical protein	0.0039	0.0302	0.2714
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0088	0.5
Trypanosoma cruzi	fatty acid desaturase, putative	0.0205	0.2456	0.9119
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0242	0.0543
Echinococcus multilocularis	expressed conserved protein	0.0089	0.0954	0.0932
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	1
Schistosoma mansoni	patched 1	0.0041	0.0321	0.2901
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0095	0.1029	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0095	0.1029	0.1007
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0088	0.0262
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0417	0.1656
Entamoeba histolytica	hypothetical protein	0.0035	0.0242	0.1641
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3_2	0.0018	0.0024	0.1569
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0088	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0321	0.1264
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0321	0.5
Echinococcus granulosus	tumor protein p63	0.0326	0.4044	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0218	0.1897
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0018	0.0024	0.2741
Trypanosoma brucei	fatty acid desaturase, putative	0.0223	0.2691	1
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3	0.0018	0.0024	0.1569
Echinococcus multilocularis	protein patched	0.0041	0.0321	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0218	0.0843
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0088	1
Trypanosoma cruzi	fatty acid desaturase, putative	0.0205	0.2456	0.9119
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0088	0.0239

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2 nM	Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins	ChEMBL.	20006498
IC50 (binding)	= 10 nM	Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction	ChEMBL.	20006498
IC50 (binding)	= 106 nM	Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate	ChEMBL.	20006498

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: CHEMBL606037

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 1105174