TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 477.943 | Formula: C25H24ClN5O3
H donors: 2 H acceptors: 3 LogP: 3.52 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)c1nc2ccc(nc2n(c1=O)CCNC(=O)C)NCc1cccc(c1)Cl
InChi: 1S/C25H24ClN5O3/c1-16(32)27-12-13-31-24-21(29-23(25(31)33)18-6-8-20(34-2)9-7-18)10-11-22(30-24)28-15-17-4-3-5-19(26)14-17/h3-11,14H,12-13,15H2,1-2H3,(H,27,32)(H,28,30)
InChiKey: XRGLTGDFWPFBQM-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	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	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
Leishmania major	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
Leishmania braziliensis	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
Leishmania infantum	stearic 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 infantum	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 brucei	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	stearic 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 donovani	stearic 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
Plasmodium falciparum	stearoyl-CoA 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
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 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
Trypanosoma congolense	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 yoelii	delta-9 fatty acid 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
Trypanosoma cruzi	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	Glycosyl transferase family 35	0.0688	0.5351	1
Echinococcus multilocularis	dnaJ subfamily B	0.0433	0.3357	0.6257
Schistosoma mansoni	cpg binding protein	0.0032	0.0218	0.0407
Onchocerca volvulus	Huntingtin homolog	0.01	0.0752	0.1065
Echinococcus multilocularis	GPCR, family 2	0.0013	0.0069	0.0082
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0345	0.0601
Leishmania major	stearic acid desaturase, putative	0.0136	0.1034	0.0851
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0688	0.5351	1
Entamoeba histolytica	glycogen phosphorylase, putative	0.0688	0.5351	1
Loa Loa (eye worm)	glycogen phosphorylase	0.0688	0.5351	1
Chlamydia trachomatis	glycogen phosphorylase	0.0688	0.5351	0.5
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0688	0.5351	1
Loa Loa (eye worm)	acyl-CoA desaturase	0.0136	0.1034	0.1873
Entamoeba histolytica	glycogen phosphorylase, putative	0.0688	0.5351	1
Brugia malayi	carbohydrate phosphorylase	0.0688	0.5351	1
Schistosoma mansoni	hypothetical protein	0.0013	0.0069	0.0128
Loa Loa (eye worm)	cytochrome P450	0.003	0.02	0.0303
Schistosoma mansoni	cpg binding protein	0.0032	0.0218	0.0407
Onchocerca volvulus		0.0136	0.1034	0.1613
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0297	0.2294	0.2136
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0204	0.031
Echinococcus multilocularis	glycogen phosphorylase	0.0688	0.5351	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.003	0.02	0.0303
Giardia lamblia	Glycogen phosphorylase	0.0688	0.5351	0.5
Loa Loa (eye worm)	hypothetical protein	0.01	0.0752	0.1341
Trypanosoma cruzi	fatty acid desaturase, putative	0.0136	0.1034	0.0851
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0291	0.0473
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.004	0.0027
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0013	0.0069	0.0082
Echinococcus multilocularis	cpg binding protein	0.0032	0.0218	0.0362
Schistosoma mansoni	hypothetical protein	0.0028	0.0188	0.0351
Trypanosoma cruzi	fatty acid desaturase, putative	0.0136	0.1034	0.0851
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0345	0.0601
Echinococcus granulosus	dnaJ subfamily B	0.0433	0.3357	0.6257
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0345	0.0577
Schistosoma mansoni	hypothetical protein	0.003	0.02	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0188	0.0279
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0013	0.0069	0.0055
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0345	0.0575
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0688	0.5351	1
Mycobacterium leprae	putative cytochrome p450	0.003	0.02	0.5
Brugia malayi	Cytochrome P450 family protein	0.003	0.02	0.0305
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0345	0.0645
Schistosoma mansoni	cytochrome P450	0.003	0.02	0.0374
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0013	0.0069	0.0082
Echinococcus granulosus	cytochrome P450 2K1	0.003	0.02	0.0329
Brugia malayi	latrophilin 2 splice variant baaae	0.0028	0.0188	0.0281
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0013	0.0069	0.0082
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0688	0.5351	1
Onchocerca volvulus	Huntingtin homolog	0.01	0.0752	0.1065
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0041	0.0291	0.0474
Brugia malayi	hypothetical protein	0.01	0.0752	0.1343
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.004	0.0027
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0025	0.0047
Schistosoma mansoni	cpg binding protein	0.003	0.0204	0.0381
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0345	0.0645
Mycobacterium leprae	Conserved hypothetical protein	0.003	0.02	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.003	0.02	0.0303
Echinococcus multilocularis		0.003	0.02	0.0329
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0297	0.2294	0.2136
Schistosoma mansoni	hypothetical protein	0.0013	0.0069	0.0128
Schistosoma mansoni	hypothetical protein	0.0013	0.0069	0.0128
Echinococcus granulosus	glycogen phosphorylase	0.0688	0.5351	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.003	0.02	0.0303
Plasmodium vivax	stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative	0.0136	0.1034	0.5
Leishmania major	fatty-acid desaturase, putative	0.0136	0.1034	0.0851
Brugia malayi	CXXC zinc finger family protein	0.003	0.0204	0.0311
Trypanosoma cruzi	fatty acid desaturase, putative	0.0136	0.1034	0.0851
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0345	0.0601
Brugia malayi	Cytochrome P450 family protein	0.003	0.02	0.0305
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0064	0.0471	0.088
Brugia malayi	Cytochrome P450 family protein	0.003	0.02	0.0305
Echinococcus granulosus	GPCR family 2	0.0013	0.0069	0.0082
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0345	0.0601
Echinococcus granulosus	cpg binding protein	0.0032	0.0218	0.0362
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0013	0.0069	0.0082
Brugia malayi	Latrophilin receptor protein 2	0.0013	0.0069	0.0056
Loa Loa (eye worm)	CYP4Cod1	0.003	0.02	0.0303
Schistosoma mansoni	glycogen phosphorylase	0.0688	0.5351	1
Onchocerca volvulus		0.0136	0.1034	0.1613
Brugia malayi	cytochrome P450	0.003	0.02	0.0305
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0069	0.0055
Echinococcus multilocularis	glycogen phosphorylase	0.0688	0.5351	1
Plasmodium falciparum	stearoyl-CoA desaturase	0.0136	0.1034	0.5
Loa Loa (eye worm)	hypothetical protein	0.01	0.0752	0.1341
Brugia malayi	acyl-CoA desaturase	0.0136	0.1034	0.1874
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0041	0.0291	0.0473
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0013	0.0069	0.0056
Brugia malayi	Cytochrome P450 family protein	0.003	0.02	0.0305
Schistosoma mansoni	glycogen phosphorylase	0.0688	0.5351	1
Schistosoma mansoni	glycogen phosphorylase	0.0297	0.2294	0.4287
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0345	0.0645
Schistosoma mansoni	hypothetical protein	0.0433	0.3357	0.6274
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0041	0.0291	0.0474
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0058	0.0417	1
Trypanosoma brucei	fatty acid desaturase, putative	0.0136	0.1034	0.0851
Echinococcus granulosus	glycogen phosphorylase	0.0688	0.5351	1
Schistosoma mansoni	hypothetical protein	0.0013	0.0069	0.0128

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 100 nM	Inhibition of Delta-9-desaturase in human HepG2 cells	ChEMBL.	19249203

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: CHEMBL494023

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 1182116