TDR Targets

Basic information

Technical information

TDR Targets ID: 278100
Name: 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydrox ymethyl]-4-hydroxyphenoxy]anilino]-2-oxoaceti c acid
MW: 482.698 | Formula: C21H14Cl3NO6
H donors: 4 H acceptors: 5 LogP: 5.48 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C(c1cc(ccc1O)Oc1c(Cl)cc(cc1Cl)NC(=O)C(=O)O)O
InChi: 1S/C21H14Cl3NO6/c22-11-3-1-10(2-4-11)18(27)14-9-13(5-6-17(14)26)31-19-15(23)7-12(8-16(19)24)25-20(28)21(29)30/h1-9,18,26-27H,(H,25,28)(H,29,30)
InChiKey: YKTQRPRPHNKHPF-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

2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxy-methyl]-4-hydroxy-phenoxy]anilino]-2-oxo-acetic acid
2-[[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxy-methyl]-4-hydroxy-phenoxy]phenyl]amino]-2-oxo-ethanoic acid
2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxy-methyl]-4-hydroxy-phenoxy]anilino]-2-keto-acetic acid
2-[[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]amino]-2-oxoacetic acid
2-[[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxy-methyl]-4-hydroxy-phenoxy]phenyl]amino]-2-oxo-acetic acid
2-[[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxy-methyl]-4-hydroxy-phenoxy]phenyl]amino]-2-keto-acetic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Thyroid hormone receptor beta-1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	expressed protein	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	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Thyroid hormone receptor beta-1	461 aa	383 aa	25.6 %
Brugia malayi	nuclear hormone receptor	Thyroid hormone receptor beta-1	461 aa	405 aa	26.7 %
Loa Loa (eye worm)	hypothetical protein	Thyroid hormone receptor beta-1	461 aa	397 aa	25.4 %
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	Thyroid hormone receptor beta-1	461 aa	377 aa	24.1 %
Brugia malayi	photoreceptor-specific nuclear receptor	Thyroid hormone receptor beta-1	461 aa	409 aa	24.7 %
Echinococcus multilocularis	ecdysone induced protein 78C	Thyroid hormone receptor beta-1	461 aa	372 aa	29.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0434	0.0129
Echinococcus granulosus	thioredoxin glutathione reductase	0.0032	0.0929	0.0893
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0073	0.3079	0.8342
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0021	0.0309	0.0309
Schistosoma mansoni	thyroid hormone receptor	0.0173	0.8348	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0309	0.0309
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.2285	0.2458
Loa Loa (eye worm)	TAR-binding protein	0.0058	0.2285	0.2039
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0042	0.143	0.143
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0021	0.0309	0.0309
Loa Loa (eye worm)	RNA binding protein	0.0058	0.2285	0.2039
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0042	0.143	0.1395
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0309	0.0309
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0042	0.1445	0.1173
Mycobacterium tuberculosis	Probable dehydrogenase	0.0073	0.3079	0.8342
Brugia malayi	hypothetical protein	0.0139	0.6545	0.6545
Brugia malayi	nuclear receptor NHR-88	0.0021	0.0309	0.0309
Brugia malayi	latrophilin 2 splice variant baaae	0.0029	0.0738	0.0738
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0042	0.143	0.1395
Brugia malayi	hypothetical protein	0.0064	0.2569	0.2569
Echinococcus granulosus	tar DNA binding protein	0.0058	0.2285	0.2847
Loa Loa (eye worm)	hypothetical protein	0.0139	0.6545	0.6435
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0021	0.0309	0.0309
Schistosoma mansoni	hypothetical protein	0.0064	0.2569	0.2812
Schistosoma mansoni	hypothetical protein	0.0152	0.725	0.8634
Loa Loa (eye worm)	thioredoxin reductase	0.0032	0.0906	0.0616
Toxoplasma gondii	thioredoxin reductase	0.0032	0.0906	1
Schistosoma mansoni	thyroid hormone receptor	0.0173	0.8348	1
Brugia malayi	MH2 domain containing protein	0.0101	0.4562	0.4562
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0042	0.1445	0.1445
Plasmodium falciparum	thioredoxin reductase	0.0032	0.0906	1
Mycobacterium tuberculosis	Probable reductase	0.0073	0.3079	0.8342
Schistosoma mansoni	hypothetical protein	0.0029	0.0738	0.0534
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0064	0.2569	0.3257
Plasmodium vivax	glutathione reductase, putative	0.0032	0.0906	1
Plasmodium vivax	thioredoxin reductase, putative	0.0032	0.0906	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0064	0.2569	0.2812
Trypanosoma brucei	trypanothione reductase	0.0032	0.0906	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0032	0.0929	0.0771
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0042	0.143	0.1395
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0058	0.2285	0.2039
Brugia malayi	glutathione reductase	0.0032	0.0906	0.0906
Echinococcus multilocularis	geminin	0.0144	0.6807	0.8083
Loa Loa (eye worm)	glutathione reductase	0.0032	0.0906	0.0616
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0309	0.0309
Schistosoma mansoni	transcription factor LCR-F1	0.0064	0.2569	0.2812
Entamoeba histolytica	hypothetical protein	0.0064	0.2569	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0021	0.0309	0.0309
Loa Loa (eye worm)	MH2 domain-containing protein	0.0101	0.4562	0.4389
Brugia malayi	RNA binding protein	0.0058	0.2285	0.2285
Plasmodium falciparum	glutathione reductase	0.0032	0.0906	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0032	0.0906	1
Brugia malayi	RNA recognition motif domain containing protein	0.0058	0.2285	0.2285
Schistosoma mansoni	hypothetical protein	0.0144	0.6807	0.8083
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0738	0.0443
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0042	0.143	0.1158
Brugia malayi	hypothetical protein	0.0023	0.0434	0.0434
Brugia malayi	Steroid receptor seven-up type 2	0.0021	0.0309	0.0309
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0081	0.351	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0042	0.143	0.1395
Entamoeba histolytica	hypothetical protein	0.0064	0.2569	0.5
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0073	0.3079	0.8342
Entamoeba histolytica	hypothetical protein	0.0064	0.2569	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0101	0.4562	0.4389
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.2285	0.2458
Schistosoma mansoni	hypothetical protein	0.0144	0.6807	0.8083
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0021	0.0309	0.0309
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.2285	0.2458
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.725	0.8634
Brugia malayi	nuclear hormone receptor	0.0021	0.0309	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1445	0.1173
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0081	0.351	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0021	0.0309	0.0309
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0073	0.3079	0.8342
Leishmania major	trypanothione reductase	0.0032	0.0906	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0042	0.143	0.1395
Loa Loa (eye worm)	pax transcription factor protein 2	0.0204	1	1
Entamoeba histolytica	hypothetical protein	0.0064	0.2569	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0309	0.0309
Brugia malayi	Thioredoxin reductase	0.0032	0.0906	0.0906
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0081	0.351	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0073	0.3079	0.8342
Onchocerca volvulus		0.0204	1	1
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.725	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0309	0.0309
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0042	0.143	0.1616
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0173	0.8348	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0021	0.0309	0.0309
Brugia malayi	steroid hormone receptor	0.0021	0.0309	0.0309
Brugia malayi	ecdysteroid receptor	0.0021	0.0309	0.0309
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0042	0.1445	0.1445
Brugia malayi	TAR-binding protein	0.0058	0.2285	0.2285
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.2285	0.2458
Brugia malayi	photoreceptor-specific nuclear receptor	0.0021	0.0309	0.0309
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0309	0.0309
Echinococcus granulosus	geminin	0.0144	0.6807	0.9362
Onchocerca volvulus		0.0139	0.6545	0.6435
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.0309	0.0309
Mycobacterium tuberculosis	Probable oxidoreductase	0.0081	0.351	1
Echinococcus multilocularis	tar DNA binding protein	0.0058	0.2285	0.2458
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.2285	0.2458
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0042	0.143	0.1616

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.5 nM	In vitro inhibition of the bound [125I]-L-T3 rat liver nuclear L-triiodothyronine receptor	ChEMBL.	7861417
IC50 (binding)	= 1.5 nM	In vitro inhibition of the bound [125I]-L-T3 rat liver nuclear L-triiodothyronine receptor	ChEMBL.	7861417

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

PubChem: 10028223

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 278100