TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 436.393 | Formula: C19H27Cl2NO4S
H donors: 0 H acceptors: 3 LogP: 4.03 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCS(=O)(=O)c1cc(Cl)c(cc1Cl)C(=O)CCN1CCOCC1
InChi: 1S/C19H27Cl2NO4S/c1-2-3-4-5-12-27(24,25)19-14-16(20)15(13-17(19)21)18(23)6-7-22-8-10-26-11-9-22/h13-14H,2-12H2,1H3
InChiKey: FVKMPWOIKCBTKD-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 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	hypothetical protein	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 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 mansoni	thyroid hormone receptor	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
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

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	0.0032	0.0608	0.0608
Brugia malayi	jmjC domain containing protein	0.015	0.4566	0.4566
Loa Loa (eye worm)	jmjC domain-containing protein	0.0092	0.2605	0.2605
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.1501	0.1501
Schistosoma mansoni	wnt related	0.0014	0.000000000097214	0.00000000019308
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0028	0.049	0.0974
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.014	0.4223	0.4223
Brugia malayi	jmjC domain containing protein	0.0092	0.2605	0.2605
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.5035	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0824	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0038	0.0824	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0824	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0824	1
Echinococcus granulosus	PHD finger protein rhinoceros	0.0028	0.049	0.049
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0038	0.0824	1
Loa Loa (eye worm)	PHD-finger family protein	0.0028	0.049	0.049
Plasmodium vivax	hypothetical protein, conserved	0.0028	0.049	0.2235
Echinococcus multilocularis	lysine specific demethylase 6a	0.0024	0.0358	0.0358
Brugia malayi	PHD-finger family protein	0.0028	0.049	0.049
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.2913	0.2913
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1679	0.1679
Loa Loa (eye worm)	acetyltransferase	0.0143	0.4331	0.4331
Leishmania major	DNA polymerase eta, putative	0.0038	0.0824	1
Echinococcus multilocularis	dna polymerase eta	0.0038	0.0824	0.0824
Brugia malayi	Bromodomain containing protein	0.0032	0.0608	0.0608
Loa Loa (eye worm)	zinc finger protein	0.0313	1	1
Trypanosoma brucei	unspecified product	0.0026	0.0426	0.1456
Giardia lamblia	DINP protein human, muc B family	0.0038	0.0824	0.9765
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0038	0.0824	0.0824
Echinococcus granulosus	JmjC domain containing protein 4	0.0024	0.0358	0.0358
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.014	0.4223	0.4223
Schistosoma mansoni	ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related	0.0024	0.0358	0.0712
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.4223	0.8389
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.015	0.4566	0.4566
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.2913	0.2913
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0824	1
Echinococcus multilocularis	peregrin	0.0032	0.0608	0.0608
Loa Loa (eye worm)	jmjC domain-containing protein	0.0024	0.0358	0.0358
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0143	0.4331	0.4331
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0038	0.0824	0.8925
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.0832	1
Schistosoma mansoni	protein phosphatase 2C	0.0024	0.0358	0.0712
Brugia malayi	ImpB/MucB/SamB family protein	0.0038	0.0824	0.0824
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0824	1
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.5035	1
Echinococcus granulosus	GPCR family 2	0.0032	0.0608	0.0608
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0038	0.0824	0.0824
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0758	0.0758
Schistosoma mansoni	jumonji domain containing protein	0.0024	0.0358	0.0712
Echinococcus granulosus	lysine specific demethylase 5A	0.0092	0.2605	0.2605
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1846	0.1846
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0358	0.0358
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.2913	0.2913
Trypanosoma brucei	DNA polymerase kappa, putative	0.0026	0.0426	0.1456
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0608	0.0608
Toxoplasma gondii	PHD-finger domain-containing protein	0.0028	0.049	0.2235
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.4223	0.8389
Trypanosoma brucei	DNA polymerase kappa, putative	0.0026	0.0426	0.1456
Toxoplasma gondii	PHD-finger domain-containing protein	0.0028	0.049	0.2235
Schistosoma mansoni	hypothetical protein	0.0032	0.0608	0.1208
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.095	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0608	0.1208
Brugia malayi	jmjC domain containing protein	0.0024	0.0358	0.0358
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0608	0.0608
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0028	0.049	0.049
Echinococcus granulosus	zinc finger transcription factor gli2	0.0313	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0092	0.2605	0.5175
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.014	0.4223	0.4223
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0824	0.0824
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0824	1
Schistosoma mansoni	jumonji domain containing protein	0.0131	0.3927	0.7799
Brugia malayi	hypothetical protein	0.0036	0.0758	0.0758
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0608	0.0608
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0092	0.2605	0.5175
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0608	0.0608
Echinococcus granulosus	lysine specific demethylase 6a	0.0024	0.0358	0.0358
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0608	0.0608
Trypanosoma brucei	unspecified product	0.0026	0.0426	0.1456
Trypanosoma brucei	DNA polymerase kappa, putative	0.0026	0.0426	0.1456
Schistosoma mansoni	phosphatidylserine receptor	0.0024	0.0358	0.0712
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0824	1
Echinococcus granulosus	dna polymerase kappa	0.0038	0.0824	0.0824
Trypanosoma brucei	unspecified product	0.0038	0.0824	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.014	0.4223	0.4223
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0139	0.4197	0.4197
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.0832	1
Brugia malayi	jmjC domain containing protein	0.0024	0.0358	0.0358
Schistosoma mansoni	hypothetical protein	0.0032	0.0608	0.1208
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.095	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0608	0.0608
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0038	0.0824	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.049	0.049
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.014	0.4223	0.4223
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0358	0.0358
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0024	0.0358	0.0358
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0143	0.4331	0.8603
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0824	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0824	1
Schistosoma mansoni	hypothetical protein	0.0069	0.1846	0.3667
Schistosoma mansoni	hypothetical protein	0.0152	0.4627	0.9189
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0824	1
Leishmania major	DNA polymerase kappa, putative	0.0038	0.0824	1
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.4627	0.4627
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.4223	0.8389
Echinococcus multilocularis	zinc finger transcription factor gli2	0.0313	1	1
Echinococcus multilocularis	dna polymerase kappa	0.0038	0.0824	0.0824
Brugia malayi	jmjC domain containing protein	0.0024	0.0358	0.0358
Mycobacterium ulcerans	DNA polymerase IV	0.0038	0.0824	0.5
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.0832	1
Echinococcus granulosus	phd:f box containing protein	0.0024	0.0358	0.0358
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0824	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0024	0.0358	0.0358
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.095	1
Echinococcus multilocularis	phd:f box containing protein	0.0024	0.0358	0.0358
Brugia malayi	acetyltransferase, GNAT family protein	0.0143	0.4331	0.4331
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0758	0.0758
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.014	0.4223	0.4223
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0038	0.0824	0.1637
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0038	0.0824	0.1637
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0608	0.0608
Schistosoma mansoni	hypothetical protein	0.0028	0.049	0.0974
Echinococcus granulosus	peregrin	0.0032	0.0608	0.0608
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0824	1
Brugia malayi	jmjC domain containing protein	0.0024	0.0358	0.0358
Echinococcus multilocularis	jumonji domain containing 1A	0.0024	0.0358	0.0358
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0608	0.0608
Trypanosoma brucei	DNA polymerase eta, putative	0.0038	0.0824	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0038	0.0824	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0824	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.1846	0.1846
Echinococcus granulosus	jumonji domain containing 1A	0.0024	0.0358	0.0358
Plasmodium falciparum	phd finger protein, putative	0.0028	0.049	0.2788
Echinococcus multilocularis	lysine specific demethylase 5A	0.0092	0.2605	0.2605
Brugia malayi	ImpB/MucB/SamB family protein	0.0038	0.0824	0.0824
Schistosoma mansoni	hypothetical protein	0.0032	0.0608	0.1208
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0824	1
Schistosoma mansoni	phd/f-box containing protein	0.0024	0.0358	0.0712
Echinococcus granulosus	dna polymerase eta	0.0038	0.0824	0.0824
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.0862	0.0862
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.095	0.095
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0038	0.0824	0.0824
Schistosoma mansoni	DNA polymerase eta	0.0038	0.0824	0.1637
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0824	1
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0758	0.1505
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0824	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.095	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0758	0.1505
Mycobacterium ulcerans	DNA polymerase IV	0.0038	0.0824	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0164	0.5035	0.5035
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.095	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.015	0.4566	0.4566
Loa Loa (eye worm)	hypothetical protein	0.0101	0.2913	0.2913
Echinococcus multilocularis	JmjC domain containing protein 4	0.0024	0.0358	0.0358
Onchocerca volvulus	Alhambra homolog	0.0028	0.049	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0024	0.0358	0.0358
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.4627	0.4627
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0824	1
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.0862	0.0862
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0024	0.0358	0.0358

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 72 uM	Cytotoxicity against human HepG2 cells after 48 hrs by luminescence cell viability assay	ChEMBL.	19469546
IC50 (binding)	= 0.9 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)	= 15 %	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: CHEMBL561570

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 1054252