TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 599.936 | Formula: C16H13I2Li2O6P
H donors: 2 H acceptors: 3 LogP: 3.77 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: COc1c(I)cc(cc1I)/C=C\c1ccc(c(c1)OP(=O)([O-])[O-])OC.[Li+].[Li+]
InChi: 1S/C16H15I2O6P.2Li/c1-22-14-6-5-10(9-15(14)24-25(19,20)21)3-4-11-7-12(17)16(23-2)13(18)8-11;;/h3-9H,1-2H3,(H2,19,20,21);;/q;2*+1/p-2/b4-3-;;
InChiKey: TYQKWYXQQXFUGH-GSBNXNDCSA-L

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
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0217	1	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0056	0.1578	0.1578
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0056	0.1578	0.1578
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0056	0.1578	0.1578
Onchocerca volvulus		0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.003	0.0227	0.0227
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0217	1	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0056	0.1578	0.1578
Schistosoma mansoni	nAChR subunit	0.0056	0.1578	0.1578
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0041	0.0805	0.0805
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.003	0.0227	0.0227
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.003	0.0227	0.0227
Echinococcus granulosus	glycine receptor subunit beta	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Schistosoma mansoni	nAChR subunit	0.0056	0.1578	0.1578
Echinococcus granulosus	glycine receptor subunit beta	0.0056	0.1578	0.1578
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0041	0.0805	0.0805
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0217	1	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Onchocerca volvulus	Putative nachr subunit	0.0056	0.1578	0.1578
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0056	0.1578	0.1578
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0056	0.1578	0.1578
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0056	0.1578	0.1578
Schistosoma mansoni	nAChR subunit	0.0056	0.1578	0.1578
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0056	0.1578	0.1578
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.1578	0.1578
Brugia malayi	excitatory GABA receptor EXP-1A	0.0056	0.1578	0.1578
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0217	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0227	0.0227
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0217	1	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0056	0.1578	0.1578
Echinococcus multilocularis	glycine receptor subunit beta	0.0056	0.1578	0.1578
Schistosoma mansoni	nAChR subunit	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Plasmodium vivax	RNA helicase-1, putative	0.0217	1	0.5
Schistosoma mansoni	nAChR subunit	0.0056	0.1578	0.1578
Schistosoma mansoni	voltage-gated potassium channel	0.0045	0.1003	0.1003
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.1578	0.1578
Onchocerca volvulus		0.0056	0.1578	0.1578
Schistosoma mansoni	voltage-gated potassium channel	0.0045	0.1003	0.1003
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0217	1	0.5
Schistosoma mansoni	nAChR subunit	0.0056	0.1578	0.1578
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0056	0.1578	0.1578
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.1578	0.1578
Brugia malayi	Cation transporter family protein	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0036	0.052	0.052
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0056	0.1578	0.1578
Brugia malayi	Cation transporter family protein	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0056	0.1578	0.1578
Onchocerca volvulus		0.0056	0.1578	0.1578
Loa Loa (eye worm)	GABA receptor subunit	0.003	0.0227	0.0227
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0217	1	1
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0056	0.1578	0.1578
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.003	0.0227	0.0227
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.1578	0.1578
Brugia malayi	Cation transporter family protein	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0056	0.1578	0.1578
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0217	1	1
Schistosoma mansoni	nAChR subunit	0.0056	0.1578	0.1578
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0056	0.1578	0.1578
Loa Loa (eye worm)	ACC-1 protein	0.0056	0.1578	0.1578
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0056	0.1578	0.1578
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0217	1	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0217	1	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.003	0.0227	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0217	1	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0056	0.1578	0.1578
Onchocerca volvulus		0.003	0.0227	0.0227
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0056	0.1578	0.1578
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.003	0.0227	0.0227
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0217	1	0.5
Echinococcus granulosus	nAChR subunit	0.0056	0.1578	0.1578
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0056	0.1578	0.1578
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0217	1	1
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.003	0.0227	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Onchocerca volvulus		0.003	0.0227	0.0227
Schistosoma mansoni	neurotransmitter gated ion channel	0.003	0.0227	0.0227
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0041	0.0805	0.0805
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0217	1	1
Echinococcus granulosus	nAChR subunit	0.003	0.0227	0.0227
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0056	0.1578	0.1578
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0217	1	0.5
Echinococcus multilocularis	nAChR subunit	0.0056	0.1578	0.1578
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0217	1	0.5
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0217	1	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.003	0.0227	0.0227
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0056	0.1578	0.1578
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0056	0.1578	0.1578
Loa Loa (eye worm)	LGC-31 protein	0.0056	0.1578	0.1578
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.003	0.0227	0.0227
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0056	0.1578	0.1578
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0056	0.1578	0.1578
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.003	0.0227	0.0227
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0056	0.1578	0.1578
Onchocerca volvulus		0.0056	0.1578	0.1578
Leishmania major	eukaryotic initiation factor 4a, putative	0.0217	1	0.5
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0217	1	1
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0056	0.1578	0.1578
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0056	0.1578	0.1578
Loa Loa (eye worm)	ACC-1 protein	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.003	0.0227	0.0227
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0056	0.1578	0.1578
Onchocerca volvulus		0.0056	0.1578	0.1578
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.003	0.0227	0.0227
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0056	0.1578	0.1578
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0041	0.0805	0.0805
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0056	0.1578	0.1578
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.003	0.0227	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0056	0.1578	0.1578
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0217	1	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0056	0.1578	0.1578
Leishmania major	eukaryotic initiation factor 4a, putative	0.0217	1	0.5
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0056	0.1578	0.1578
Onchocerca volvulus		0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0056	0.1578	0.1578
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0056	0.1578	0.1578
Echinococcus multilocularis	nAChR subunit	0.003	0.0227	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.003	0.0227	0.0227
Treponema pallidum	ATP-dependent RNA helicase	0.0217	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0056	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1578	0.1578

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 0.021 ug ml-1	Growth inhibition of mouse P388 cells after 48 hrs by Z1 Beckman/Coulter particle counter analysis	ChEMBL.	22324723
GI50 (functional)	= 0.37 ug ml-1	Growth inhibition of human BxPC3 cells after 48 hrs by sulforhodamine B assay	ChEMBL.	22324723

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: CHEMBL2023878

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 1642867