TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 322.399 | Formula: C17H26N2O4
H donors: 0 H acceptors: 3 LogP: 3.71 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCOc1ccc(cc1[N+](=O)[O-])C(=O)CCN(C)C
InChi: 1S/C17H26N2O4/c1-4-5-6-7-12-23-17-9-8-14(13-15(17)19(21)22)16(20)10-11-18(2)3/h8-9,13H,4-7,10-12H2,1-3H3
InChiKey: SQAQWRILRQJLJZ-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	thyroid hormone receptor, alpha	Starlite/ChEMBL	References
Homo sapiens	thyroid hormone receptor, beta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_156853	All targets in OG5_156853
Echinococcus multilocularis	thyroid hormone receptor alpha	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Brugia malayi	Nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Brugia malayi	Nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Brugia malayi	Nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	expressed protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Loa Loa (eye worm)	nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, beta	461 aa	414 aa	24.6 %
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, alpha	451 aa	372 aa	25.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.1579	0.1642
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0024	0.0336	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0109	0.0114
Echinococcus multilocularis	musashi	0.0027	0.0419	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0336	0.035
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1579	0.238
Brugia malayi	steroid hormone receptor	0.0024	0.0336	0.0336
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0024	0.0336	0.0336
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.036	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.031	1
Schistosoma mansoni	hypothetical protein	0.0152	0.4619	0.8203
Loa Loa (eye worm)	hypothetical protein	0.0024	0.031	0.0322
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.031	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.031	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.031	0.031
Onchocerca volvulus	Protein ultraspiracle homolog	0.0024	0.0336	0.2418
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.036	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.036	0.5
Brugia malayi	hypothetical protein	0.0016	0.0061	0.0061
Loa Loa (eye worm)	steroid hormone receptor	0.0024	0.0336	0.035
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.036	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0336	0.035
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0024	0.0336	0.035
Brugia malayi	nuclear receptor NHR-88	0.0024	0.0336	0.0336
Schistosoma mansoni	lamin	0.0027	0.0419	0.0158
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0024	0.0336	0.0336
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.1579	0.1642
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.2556	0.4252
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0024	0.0336	0.0336
Brugia malayi	hypothetical protein	0.0025	0.036	0.036
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0109	0.0114
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0419	0.0419
Brugia malayi	nuclear hormone receptor	0.0024	0.0336	0.0336
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0176	0.5438	0.9773
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.031	1
Echinococcus multilocularis	geminin	0.018	0.5557	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1579	0.238
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.031	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0109	0.0114
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1579	0.238
Onchocerca volvulus	Bile acid receptor homolog	0.0024	0.0336	0.2418
Onchocerca volvulus		0.0024	0.0336	0.2418
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0024	0.0336	0.0336
Brugia malayi	Steroid receptor seven-up type 2	0.0024	0.0336	0.0336
Echinococcus granulosus	intermediate filament protein	0.0027	0.0419	0.0158
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0109	0.5
Loa Loa (eye worm)	RNA binding protein	0.0061	0.1579	0.1642
Loa Loa (eye worm)	hypothetical protein	0.0024	0.031	0.0322
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.031	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.031	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0024	0.0336	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0336	0.035
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0024	0.0336	0.0336
Echinococcus multilocularis	lamin	0.0027	0.0419	0.0158
Brugia malayi	Nuclear hormone receptor-like 1	0.0301	0.9614	0.9614
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.4619	0.8203
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.1579	0.238
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0336	0.035
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.1579	0.1579
Brugia malayi	intermediate filament protein	0.0027	0.0419	0.0419
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.031	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.031	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0024	0.0336	0.0336
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.4619	0.8203
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.031	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0024	0.0336	0.0336
Echinococcus granulosus	lamin dm0	0.0027	0.0419	0.0158
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.2556	0.4252
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0419	0.0158
Echinococcus granulosus	geminin	0.018	0.5557	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.031	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.036	0.0374
Brugia malayi	Nuclear hormone receptor-like 1	0.0301	0.9614	0.9614
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0024	0.0336	0.035
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.2556	0.4252
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0024	0.0336	0.0336
Brugia malayi	photoreceptor-specific nuclear receptor	0.0024	0.0336	0.0336
Schistosoma mansoni	hypothetical protein	0.018	0.5557	1
Brugia malayi	ecdysteroid receptor	0.0024	0.0336	0.0336
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.031	0.031
Loa Loa (eye worm)	hypothetical protein	0.0024	0.031	0.0322
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.2556	0.2556
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0024	0.0336	0.0336
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0024	0.0336	0.035
Brugia malayi	TAR-binding protein	0.0061	0.1579	0.1579
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.031	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0024	0.0336	0.035
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.031	0.5
Mycobacterium ulcerans	hypothetical protein	0.0024	0.031	1
Schistosoma mansoni	lamin	0.0027	0.0419	0.0158
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0419	0.0436
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.2556	0.4252
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0419	0.0436
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0109	0.0114
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.036	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0109	0.139
Echinococcus granulosus	lamin	0.0027	0.0419	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0336	0.035
Schistosoma mansoni	thyroid hormone receptor	0.0176	0.5438	0.9773
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.2556	0.4252
Brugia malayi	RNA binding protein	0.0061	0.1579	0.1579
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0301	0.9614	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.2556	0.2659
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0336	0.035
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0024	0.0336	0.035
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0336	0.035
Leishmania major	hypothetical protein, conserved	0.0025	0.036	1
Onchocerca volvulus		0.0027	0.0419	1
Schistosoma mansoni	thyroid hormone receptor	0.0176	0.5438	0.9773
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.036	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.031	0.031
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.2556	0.4252
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0336	0.035
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1579	0.238
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0024	0.0336	0.0336
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0024	0.0336	0.2418
Onchocerca volvulus		0.0027	0.0419	1
Loa Loa (eye worm)	hypothetical protein	0.0299	0.9567	0.9952
Echinococcus granulosus	tar DNA binding protein	0.0061	0.1579	0.238
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0024	0.0336	0.035
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0024	0.0336	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0402	0.0418
Echinococcus multilocularis	lamin dm0	0.0027	0.0419	0.0158
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.2556	0.4252
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0419	0.0436
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0109	0.0114
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0024	0.0336	0.035
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.031	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1579	0.238
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.036	0.5
Schistosoma mansoni	hypothetical protein	0.018	0.5557	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 43 uM	Cytotoxicity against human HepG2 cells after 48 hrs by luminescence cell viability assay	ChEMBL.	19469546
IC50 (binding)	= 3 uM	Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay	ChEMBL.	19469546
IC50 (binding)	= 3.7 uM	Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay	ChEMBL.	19469546

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: CHEMBL558107

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 1051094