TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.393 | Formula: C19H26Cl2N2O2S
H donors: 1 H acceptors: 2 LogP: 4.8 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCSc1ccc(c(c1Cl)Cl)C(=O)CCN1CCNC(=O)C1
InChi: 1S/C19H26Cl2N2O2S/c1-2-3-4-5-12-26-16-7-6-14(18(20)19(16)21)15(24)8-10-23-11-9-22-17(25)13-23/h6-7H,2-5,8-13H2,1H3,(H,22,25)
InChiKey: IBVIIZYHGJMNCH-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	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
Echinococcus multilocularis	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
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
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

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
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0024	0.0161	0.0241
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.1031	0.1543
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0024	0.0161	0.0161
Echinococcus multilocularis	ecdysone induced protein 78C	0.0024	0.0161	0.0161
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0024	0.0161	0.0241
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0161	0.0241
Brugia malayi	nuclear receptor NHR-88	0.0024	0.0161	0.0241
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0024	0.0161	0.0161
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.2225	0.2225
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1031	0.1543
Brugia malayi	photoreceptor-specific nuclear receptor	0.0024	0.0161	0.0241
Brugia malayi	Steroid receptor seven-up type 2	0.0024	0.0161	0.0241
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0024	0.0161	0.0161
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0024	0.0161	0.0241
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1441	0.1441
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0818	0.0818
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.7717	0.7717
Mycobacterium leprae	Probable cytosol aminopeptidase PepB	0.0105	0.4927	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.2076	0.3107
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	0.6683	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0024	0.0161	0.0161
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0024	0.0161	0.0241
Entamoeba histolytica	hypothetical protein	0.0035	0.0818	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0024	0.0161	0.0161
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0024	0.0161	0.0161
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0024	0.0161	0.0241
Onchocerca volvulus		0.0024	0.0161	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0024	0.0161	0.0161
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1441	0.2156
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.2076	0.3107
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0024	0.0161	0.0161
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0024	0.0161	0.0161
Schistosoma mansoni	nuclear hormone receptor	0.0024	0.0161	0.0161
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0105	0.4927	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0161	0.0241
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0024	0.0161	0.0161
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0024	0.0161	0.0241
Onchocerca volvulus	Protein ultraspiracle homolog	0.0024	0.0161	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0024	0.0161	0.0161
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0161	0.0241
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1441	0.1441
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0024	0.0161	0.0161
Entamoeba histolytica	hypothetical protein	0.0035	0.0818	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0024	0.0161	0.0161
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1441	0.1441
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0024	0.0161	0.0241
Brugia malayi	steroid hormone receptor	0.0024	0.0161	0.0241
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0024	0.0161	0.0161
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0024	0.0161	0.0161
Schistosoma mansoni	thyroid hormone receptor	0.0176	0.9105	0.9105
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0024	0.0161	0.0241
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1441	0.1441
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0818	0.0818
Chlamydia trachomatis	cytosol aminopeptidase	0.0105	0.4927	0.5
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.2225	0.2225
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0161	0.0241
Wolbachia endosymbiont of Brugia malayi	leucyl aminopeptidase	0.0105	0.4927	0.5
Echinococcus multilocularis	leucine aminopeptidase protein	0.0105	0.4927	0.4927
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.2225	0.2225
Brugia malayi	MH2 domain containing protein	0.0134	0.6683	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0024	0.0161	0.0241
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0024	0.0161	0.0161
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17, putative	0.0105	0.4927	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0176	0.9105	0.9105
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0161	0.0241
Mycobacterium ulcerans	leucyl aminopeptidase	0.0105	0.4927	1
Loa Loa (eye worm)	steroid hormone receptor	0.0024	0.0161	0.0241
Entamoeba histolytica	hypothetical protein	0.0035	0.0818	0.5
Brugia malayi	hypothetical protein	0.0035	0.0818	0.1225
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.7717	0.7717
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0024	0.0161	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0024	0.0161	0.0241
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0024	0.0161	0.0241
Echinococcus multilocularis	FTZ F1 alpha	0.0024	0.0161	0.0161
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0024	0.0161	0.0241
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0024	0.0161	0.0161
Brugia malayi	nuclear hormone receptor	0.0024	0.0161	0.0241
Schistosoma mansoni	hypothetical protein	0.0035	0.0818	0.0818
Echinococcus granulosus	leucine aminopeptidase protein	0.0105	0.4927	0.4927
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0024	0.0161	0.0241
Trypanosoma cruzi	cytosolic leucyl aminopeptidase, putative	0.0105	0.4927	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0024	0.0161	0.0241
Loa Loa (eye worm)	hypothetical protein	0.0056	0.2076	0.3107
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0024	0.0161	0.0241
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0024	0.0161	0.0161
Schistosoma mansoni	hypothetical protein	0.0038	0.1031	0.1031
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1441	0.1441
Toxoplasma gondii	leucyl aminopeptidase LAP	0.0105	0.4927	1
Schistosoma mansoni	hypothetical protein	0.0152	0.7717	0.7717
Mycobacterium tuberculosis	Probable aminopeptidase PepB	0.0105	0.4927	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1441	0.2156
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.2225	0.4515
Onchocerca volvulus	Bile acid receptor homolog	0.0024	0.0161	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.2225	0.2225
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0024	0.0161	0.0241
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0024	0.0161	0.0241
Brugia malayi	ecdysteroid receptor	0.0024	0.0161	0.0241
Entamoeba histolytica	hypothetical protein	0.0035	0.0818	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0161	0.0241
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0024	0.0161	0.0241
Schistosoma mansoni	retinoic acid receptor RXR	0.0024	0.0161	0.0161
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.2076	0.3107
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0818	0.0818
Echinococcus granulosus	ecdysone induced protein 78C	0.0024	0.0161	0.0161
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1441	0.1441
Schistosoma mansoni	coup transcription factor	0.0024	0.0161	0.0161
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0024	0.0161	0.0241
Leishmania major	cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17	0.0105	0.4927	1
Plasmodium falciparum	M17 leucyl aminopeptidase	0.0105	0.4927	0.5
Plasmodium vivax	M17 leucyl aminopeptidase, putative	0.0105	0.4927	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0161	0.0241
Echinococcus granulosus	FTZ F1 alpha	0.0024	0.0161	0.0161
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0024	0.0161	0.0161
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0024	0.0161	0.0241
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0024	0.0161	0.0241
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1441	0.1441
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	0.6683	1
Schistosoma mansoni	thyroid hormone receptor	0.0176	0.9105	0.9105
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0024	0.0161	0.0161
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0161	0.0241
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0024	0.0161	0.0161

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 24 uM	Cytotoxicity against human HepG2 cells after 48 hrs by luminescence cell viability assay	ChEMBL.	19469546
IC50 (binding)	= 0.8 uM	Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay	ChEMBL.	19469546
Inhibition (binding)		Inhibition of human ERG expressed in HEK293 cells assessed as blockade of KCl-stimulated depolarization relative to terfenadine	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: CHEMBL569845

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 1070330