TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 624.208 | Formula: C20H22I2N2O5
H donors: 4 H acceptors: 4 LogP: 1.56 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CCCC(=O)NCc1cc(ccc1O)Oc1c(I)cc(cc1I)CC(C(=O)O)N
InChi: 1S/C20H22I2N2O5/c1-2-3-18(26)24-10-12-9-13(4-5-17(12)25)29-19-14(21)6-11(7-15(19)22)8-16(23)20(27)28/h4-7,9,16,25H,2-3,8,10,23H2,1H3,(H,24,26)(H,27,28)
InChiKey: VTFJJKSVJLRZFA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0118	0.1491	0.1997
Onchocerca volvulus		0.0118	0.1491	0.4627
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0118	0.1491	0.1491
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0118	0.1491	0.2486
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Echinococcus granulosus	geminin	0.0181	0.2946	0.3946
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0118	0.1491	0.1997
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0118	0.1491	0.1997
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0118	0.1491	0.2486
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0118	0.1491	0.2486
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0214	0.0214
Echinococcus multilocularis	nAChR subunit	0.0118	0.1491	0.1997
Brugia malayi	Cation transporter family protein	0.0118	0.1491	0.2486
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0118	0.1491	0.1491
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0118	0.1491	0.1997
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0118	0.1491	0.2486
Schistosoma mansoni	neurotransmitter gated ion channel	0.0064	0.0214	0.0727
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Echinococcus granulosus	glycine receptor subunit beta	0.0118	0.1491	0.1997
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0118	0.1491	0.1997
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0118	0.1491	0.2486
Schistosoma mansoni	nAChR subunit	0.0118	0.1491	0.5061
Schistosoma mansoni	nAChR subunit	0.0118	0.1491	0.5061
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0118	0.1491	0.1997
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0118	0.1491	0.1997
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0118	0.1491	0.2486
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0118	0.1491	0.1997
Entamoeba histolytica	hypothetical protein	0.0064	0.0214	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0118	0.1491	0.1997
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0118	0.1491	0.1997
Schistosoma mansoni	nAChR subunit	0.0118	0.1491	0.5061
Schistosoma mansoni	hypothetical protein	0.0088	0.0777	0.2638
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0082	0.0646	0.2193
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0118	0.1491	0.2486
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0118	0.1491	0.1997
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0118	0.1491	0.5061
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0118	0.1491	0.2486
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0192	0.3222	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0118	0.1491	0.1997
Echinococcus multilocularis	glycine receptor subunit beta	0.0118	0.1491	0.1997
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0374	0.7466	1
Onchocerca volvulus		0.0118	0.1491	0.4627
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0214	0.0214
Echinococcus multilocularis	nAChR subunit	0.0064	0.0214	0.0287
Schistosoma mansoni	hypothetical protein	0.0181	0.2946	1
Loa Loa (eye worm)	GABA receptor subunit	0.0064	0.0214	0.0214
Schistosoma mansoni	nAChR subunit	0.0118	0.1491	0.5061
Loa Loa (eye worm)	hypothetical protein	0.0192	0.3222	0.3222
Onchocerca volvulus		0.0118	0.1491	0.4627
Loa Loa (eye worm)	hypothetical protein	0.0311	0.5996	0.5996
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0484	0.0484
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0214	0.0214
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0118	0.1491	0.1491
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0118	0.1491	0.5061
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0064	0.0214	0.0727
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0064	0.0214	0.0357
Brugia malayi	Cache domain containing protein	0.0075	0.0484	0.0807
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0118	0.1491	0.5061
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0118	0.1491	0.2486
Onchocerca volvulus		0.0118	0.1491	0.4627
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Echinococcus multilocularis	geminin	0.0181	0.2946	0.3946
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0118	0.1491	0.1491
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0118	0.1491	0.1997
Schistosoma mansoni	nAChR subunit	0.0118	0.1491	0.5061
Brugia malayi	excitatory GABA receptor EXP-1A	0.0118	0.1491	0.2486
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0118	0.1491	0.5061
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0118	0.1491	0.1997
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0064	0.0214	0.0357
Onchocerca volvulus		0.0118	0.1491	0.4627
Loa Loa (eye worm)	LGC-31 protein	0.0118	0.1491	0.1491
Loa Loa (eye worm)	ACC-1 protein	0.0118	0.1491	0.1491
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0118	0.1491	0.1997
Brugia malayi	Cation transporter family protein	0.0118	0.1491	0.2486
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0064	0.0214	0.0727
Loa Loa (eye worm)	hypothetical protein	0.0257	0.4719	0.4719
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0118	0.1491	0.2486
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0118	0.1491	0.1491
Onchocerca volvulus		0.0118	0.1491	0.4627
Echinococcus granulosus	voltage dependent calcium channel subunit	0.017	0.27	0.3616
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0118	0.1491	0.1997
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0311	0.5996	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Schistosoma mansoni	serine-rich repeat protein	0.0088	0.0777	0.2638
Onchocerca volvulus		0.0064	0.0214	0.0665
Onchocerca volvulus	Putative nachr subunit	0.0118	0.1491	0.4627
Echinococcus granulosus	glycine receptor subunit beta	0.0118	0.1491	0.1997
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0163	0.2537	0.8614
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0118	0.1491	0.1997
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0214	0.0214
Onchocerca volvulus		0.0064	0.0214	0.0665
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0118	0.1491	0.1997
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0118	0.1491	0.1997
Brugia malayi	Cation transporter family protein	0.0118	0.1491	0.2486
Schistosoma mansoni	nAChR subunit	0.0118	0.1491	0.5061
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0118	0.1491	0.2486
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0118	0.1491	0.5061
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0064	0.0214	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Schistosoma mansoni	hypothetical protein	0.0181	0.2946	1
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0118	0.1491	0.1491
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0214	0.0214
Loa Loa (eye worm)	ACC-1 protein	0.0118	0.1491	0.1491
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0374	0.7466	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0118	0.1491	0.2486
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0214	0.0214
Echinococcus granulosus	nAChR subunit	0.0118	0.1491	0.1997
Schistosoma mansoni	nAChR subunit	0.0118	0.1491	0.5061
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1491	0.1491
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0118	0.1491	0.5061
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0118	0.1491	0.1997
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0064	0.0214	0.0357
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0118	0.1491	0.2486
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0118	0.1491	0.1997
Brugia malayi	N-terminal motif family protein	0.0192	0.3222	0.5373
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0118	0.1491	0.2486
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.017	0.27	0.3616
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0118	0.1491	0.2486
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0118	0.1491	0.1997
Echinococcus granulosus	nAChR subunit	0.0064	0.0214	0.0287

Activities

Activity type	Activity value	Assay description	Source	Reference
Relative ED50 (functional)		Thyromimetic activity (induction of GPDH) in rat heart expressed as percentage of ratio of the ED50 for T3; I= Inactive	ChEMBL.	3336030
Relative ED50 (functional)	0	Thyromimetic activity (induction of GPDH) in rat liver expressed as percentage of ratio of the ED50 for T3 to that of the test compound; I= Inactive	ChEMBL.	3336030
Relative ED50 (functional)	0	Thyromimetic activity (induction of GPDH) in rat heart expressed as percentage of ratio of the ED50 for T3; I= Inactive	ChEMBL.	3336030
Relative IC50 (binding)	= 0.013	Relative binding affinity towards T3 nuclear receptor in rat heart, expressed as percent ratio of IC50 for T3 to that of compound	ChEMBL.	3336030
Relative IC50 (binding)	= 0.016	Relative binding affinity for T3 thyroid hormone nuclear receptor in rat liver, expressed as percent ratio of IC50 comapred to T3	ChEMBL.	3336030
Relative IC50 (binding)	= 0.013	Relative binding affinity towards T3 nuclear receptor in rat heart, expressed as percent ratio of IC50 for T3 to that of compound	ChEMBL.	3336030
Relative IC50 (binding)	= 0.016	Relative binding affinity for T3 thyroid hormone nuclear receptor in rat liver, expressed as percent ratio of IC50 comapred to T3	ChEMBL.	3336030

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: CHEMBL150329

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 260274