TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 453.509 | Formula: C20H27N3O7S
H donors: 1 H acceptors: 6 LogP: 2.24 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCN(CC1)C1CCCCC1)COC(=O)c1ccc(c(c1)[N+](=O)[O-])[S+](=O)(C)[O-]
InChi: 1S/C20H27N3O7S/c1-31(28,29)18-8-7-15(13-17(18)23(26)27)20(25)30-14-19(24)22-11-9-21(10-12-22)16-5-3-2-4-6-16/h7-8,13,16H,2-6,9-12,14H2,1H3
InChiKey: NKVQWTBIMWJHBV-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, beta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	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
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	thyroid hormone receptor alpha	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
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	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 japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative	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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0015	0.00000014822	0.00000014822
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0038	0.0626	0.0626
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0038	0.0626	0.0626
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0105	0.0105
Toxoplasma gondii	isocitrate dehydrogenase	0.0018	0.0105	0.1683
Entamoeba histolytica	vacuolar protein sorting 26	0.0038	0.0626	0.5
Schistosoma mansoni	hypothetical protein	0.0018	0.0105	0.0105
Echinococcus granulosus	transient receptor potential cation channel	0.0015	0.00000014822	0.00000014822
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0018	0.0105	0.0105
Loa Loa (eye worm)	MBOAT family protein	0.0038	0.0626	0.0626
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0105	0.0893
Schistosoma mansoni	sterol O-acyltransferase 1	0.0388	1	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0018	0.0105	0.0105
Schistosoma mansoni	transient receptor potential channel	0.0015	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0626	0.0626
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0038	0.0626	0.5
Trypanosoma cruzi	glycerol uptake protein, putative	0.0038	0.0626	1
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0038	0.0626	0.0626
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0038	0.0626	0.0626
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0018	0.0105	0.0105
Brugia malayi	isocitrate dehydrogenase	0.0018	0.0105	0.09
Treponema pallidum	alginate O-acetylation protein (algI)	0.0038	0.0626	0.5
Brugia malayi	Isocitrate dehydrogenase	0.0018	0.0105	0.09
Toxoplasma gondii	isocitrate dehydrogenase	0.0018	0.0105	0.1683
Echinococcus granulosus	transient receptor potential cation channel	0.0015	0.00000014822	0.00000014822
Schistosoma mansoni	transient receptor potential channel	0.0015	0.00000014822	0.00000014822
Schistosoma mansoni	transient receptor potential channel	0.0015	0.00000014822	0.00000014822
Brugia malayi	MBOAT family protein	0.0038	0.0626	0.5345
Trypanosoma cruzi	glycerol uptake protein, putative	0.0038	0.0626	1
Brugia malayi	MBOAT family protein	0.0038	0.0626	0.5345
Schistosoma mansoni	hypothetical protein	0.0018	0.0105	0.0105
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0626	1
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0038	0.0626	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.4011	0.4011
Echinococcus multilocularis	transient receptor potential cation channel	0.0015	0.00000014822	0.00000014822
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1171	0.1171
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0038	0.0626	0.0626
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0038	0.0626	0.0626
Trypanosoma cruzi	GUP1, putative	0.0038	0.0626	1
Brugia malayi	MBOAT family protein	0.0038	0.0626	0.5345
Trypanosoma cruzi	GUP1, putative	0.0038	0.0626	1
Toxoplasma gondii	hypothetical protein	0.0038	0.0626	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0015
Schistosoma mansoni	hypothetical protein	0.0038	0.0626	0.0626
Brugia malayi	olfactory channel protein osm-9	0.0015	0.0015	0.0127
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0105	0.0893
Loa Loa (eye worm)	hypothetical protein	0.0015	0.00000014822	0.00000014822
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0038	0.0626	0.0626
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0038	0.0626	0.0626
Loa Loa (eye worm)	hypothetical protein	0.004	0.0677	0.0677
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0105	0.0105
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0018	0.0105	0.1683
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0626	0.0626
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0038	0.0626	1
Loa Loa (eye worm)	hypothetical protein	0.0388	1	1
Echinococcus granulosus	transient receptor potential cation channel	0.0015	0.0015	0.0015
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0038	0.0626	1
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0038	0.0626	0.0626
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0038	0.0626	0.5
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0038	0.0626	0.0626
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.1171	0.1171
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0018	0.0105	0.1683
Leishmania major	glycerol uptake protein, putative	0.0038	0.0626	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.1171	1
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0626	1
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0038	0.0626	0.0626
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.4011	0.4011
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0038	0.0626	0.0626
Trypanosoma brucei	glycerol uptake protein, putative	0.0038	0.0626	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0105	0.0105
Echinococcus granulosus	GPCR family 2	0.0018	0.0105	0.0105
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0105	0.0105
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0038	0.0626	0.0626
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0018	0.0105	0.5
Echinococcus multilocularis	transient receptor potential cation channel	0.0015	0.0015	0.0015
Leishmania major	glycerol uptake protein, putative	0.0038	0.0626	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0018	0.0105	0.1683
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0018	0.0105	0.0105
Schistosoma mansoni	zinc finger protein	0.0038	0.0626	0.0626
Brugia malayi	diacylglycerol acyltransferase	0.0038	0.0626	0.5345
Leishmania major	hypothetical protein, conserved	0.0038	0.0626	1
Echinococcus granulosus	short transient receptor potential channel 6	0.0015	0.0015	0.0015
Onchocerca volvulus		0.0038	0.0626	1
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0626	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0105	0.0105
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0038	0.0626	0.0626
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0105	0.0105
Loa Loa (eye worm)	MBOAT family protein	0.0038	0.0626	0.0626
Loa Loa (eye worm)	hhat protein	0.0038	0.0626	0.0626
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0038	0.0626	0.0626
Brugia malayi	MBOAT family protein	0.0038	0.0626	0.5345
Schistosoma mansoni	hypothetical protein	0.0018	0.0105	0.0105
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0038	0.0626	0.0626
Leishmania major	glycerol uptake protein, putative	0.0038	0.0626	1
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0038	0.0626	0.0626
Brugia malayi	MBOAT family protein	0.0038	0.0626	0.5345
Schistosoma mansoni	hypothetical protein	0.0018	0.0105	0.0105
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0038	0.0626	0.0626
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.3684	0.3684
Loa Loa (eye worm)	hypothetical protein	0.035	0.8985	0.8985
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0038	0.0626	0.0626
Echinococcus multilocularis	short transient receptor potential channel 6	0.0015	0.0015	0.0015
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0038	0.0626	0.0626
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0018	0.0105	0.1683
Schistosoma mansoni	hypothetical protein	0.0152	0.3684	0.3684
Trichomonas vaginalis	porcupine, putative	0.0038	0.0626	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0038	0.0626	0.0626
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0038	0.0626	0.0626
Trypanosoma brucei	glycerol uptake protein, putative	0.0038	0.0626	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0018	0.0105	0.0105
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0038	0.0626	0.0626
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0105	0.0105
Entamoeba histolytica	hypothetical protein, conserved	0.0038	0.0626	0.5
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0038	0.0626	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0105	0.0105
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.1171	1
Echinococcus multilocularis	transient receptor potential cation channel	0.0015	0.0015	0.0015
Trypanosoma cruzi	glycerol uptake protein, putative	0.0038	0.0626	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0626	0.0626
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0038	0.0626	1
Leishmania major	glycerol uptake protein, putative	0.0038	0.0626	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.3684	0.3684
Loa Loa (eye worm)	hhat protein	0.0038	0.0626	0.0626
Entamoeba histolytica	hypothetical protein	0.0038	0.0626	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0164	0.4011	0.4011
Echinococcus multilocularis	sterol O acyltransferase 1	0.0388	1	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0038	0.0626	0.0626
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0018	0.0105	0.1683
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0038	0.0626	1
Loa Loa (eye worm)	MBOAT family protein	0.0038	0.0626	0.0626
Brugia malayi	Hhat protein	0.0038	0.0626	0.5345
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0677	0.5785
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0105	0.0105
Schistosoma mansoni	hypothetical protein	0.004	0.0677	0.0677
Leishmania major	glycerol uptake protein, putative	0.0038	0.0626	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0105	0.0105

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 12.8 um	PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]	ChEMBL.	No reference
Potency (functional)	= 16.1 um	PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]	ChEMBL.	No reference

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: CHEMBL1550979

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1413189