TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 689.261 | Formula: C22H17I2N3O5S
H donors: 3 H acceptors: 4 LogP: 3.86 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: O=C(C1ON=C(C1)c1cc(I)c(c(c1)I)O)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChi: 1S/C22H17I2N3O5S/c23-16-9-13(10-17(24)21(16)28)18-11-19(32-27-18)22(29)26-14-7-5-12(6-8-14)15-3-1-2-4-20(15)33(25,30)31/h1-10,19,28H,11H2,(H,26,29)(H2,25,30,31)
InChiKey: ABGTXQWLLGMUSE-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	0.0018	0.011	0.011
Entamoeba histolytica	P-glycoprotein-2	0.0013	0.0002	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0013	0.0002	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0013	0.0002	0.0002
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0013	0.0002	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0133	0.0131
Brugia malayi	nuclear hormone receptor	0.002	0.0133	0.0131
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0323	0.5666	0.5665
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0133	0.0131
Brugia malayi	secreted modular calcium-binding protein 1	0.0018	0.011	0.0107
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.0133	0.0133
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0013	0.0002	0.0002
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0133	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0018	0.011	0.011
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.0133	0.0133
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0013	0.0002	0.5
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0002	0.0002
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0018	0.011	0.0107
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0133	0.0131
Loa Loa (eye worm)	hypothetical protein	0.002	0.0133	0.0133
Trichomonas vaginalis	abcb9, putative	0.0013	0.0002	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.0133	0.0133
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0133	0.0131
Brugia malayi	hypothetical protein	0.0027	0.0266	0.0264
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.0133	0.0131
Plasmodium vivax	multidrug resistance protein 1, putative	0.0013	0.0002	0.5
Echinococcus granulosus	organic anion transporting polypeptide 30B	0.0027	0.0266	0.0266
Echinococcus multilocularis	agrin	0.0018	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.002	0.0133	0.0133
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0133	0.0133
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0018	0.011	0.0107
Echinococcus multilocularis	expressed protein	0.0018	0.011	0.011
Brugia malayi	Phospholipase A2 family protein	0.0089	0.14	0.1398
Onchocerca volvulus	Putative organic anion transporter	0.0027	0.0266	0.0264
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.0133	0.0133
Brugia malayi	sodium-independent organic anion transporter family protein	0.0027	0.0266	0.0264
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0133	0.0133
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0013	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0266	0.0266
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0013	0.0002	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0133	0.0131
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0133	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0266	0.0266
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0133	0.0131
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0133	0.0131
Onchocerca volvulus		0.002	0.0133	0.0131
Leishmania major	p-glycoprotein	0.0013	0.0002	0.5
Schistosoma mansoni	organic anion transporter	0.0027	0.0266	0.0264
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0133	0.0131
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.0133	0.0133
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0018	0.011	0.4071
Echinococcus multilocularis	multidrug resistance protein 1	0.0013	0.0002	0.0002
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0013	0.0002	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0133	0.0133
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.0133	0.0133
Brugia malayi	nuclear receptor NHR-88	0.002	0.0133	0.0131
Entamoeba histolytica	P-glycoprotein-5	0.0013	0.0002	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0133	0.0133
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0013	0.0002	0.5
Onchocerca volvulus		0.0027	0.0266	0.0264
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0133	0.0133
Brugia malayi	sodium-independent organic anion transporter family protein	0.0027	0.0266	0.0264
Brugia malayi	SPARC precursor	0.0018	0.011	0.0107
Echinococcus granulosus	agrin	0.0018	0.011	0.011
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0013	0.0002	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0266	0.0266
Entamoeba histolytica	P-glycoprotein-1	0.0013	0.0002	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0013	0.0002	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0133	0.0133
Schistosoma mansoni	agrin	0.0018	0.011	0.0107
Loa Loa (eye worm)	agrin synaptic family protein	0.0018	0.011	0.011
Onchocerca volvulus		0.0027	0.0266	0.0264
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0013	0.0002	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0013	0.0002	0.0002
Toxoplasma gondii	transporter, major facilitator family protein	0.0027	0.0266	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0133	0.0131
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0013	0.0002	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.0133	0.0133
Echinococcus multilocularis	Solute carrier organic anion transporter family	0.0027	0.0266	0.0266
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.0133	0.0133
Entamoeba histolytica	P-glycoprotein-2	0.0013	0.0002	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.011	0.011
Onchocerca volvulus		0.0027	0.0266	0.0264
Echinococcus granulosus	Solute carrier organic anion transporter family	0.0027	0.0266	0.0266
Plasmodium falciparum	multidrug resistance protein 1	0.0013	0.0002	0.5
Echinococcus multilocularis	follistatin	0.0018	0.011	0.011
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0013	0.0002	0.5
Schistosoma mansoni	follistatin	0.0018	0.011	0.0107
Entamoeba histolytica	P-glycoprotein 5, putative	0.0013	0.0002	0.5
Onchocerca volvulus	Phospholipase A2 homolog	0.0089	0.14	0.1398
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0133	0.0133
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0013	0.0002	0.0002
Echinococcus granulosus	sodium bile acid cotransporter	0.0561	1	1
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0018	0.011	0.4071
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0133	0.0131
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0013	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0424	0.7501	0.7501
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0133	0.0133
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0013	0.0002	0.5
Toxoplasma gondii	protease inhibitor PI2	0.0018	0.011	0.4071
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0133	0.0131
Onchocerca volvulus	Phospholipase A2 homolog	0.0424	0.7501	0.75
Brugia malayi	ecdysteroid receptor	0.002	0.0133	0.0131
Onchocerca volvulus	Protein ultraspiracle homolog	0.002	0.0133	0.0131
Loa Loa (eye worm)	hypothetical protein	0.002	0.0133	0.0133
Loa Loa (eye worm)	multidrug resistance protein 3	0.0013	0.0002	0.0002
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0133	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0266	0.0266
Loa Loa (eye worm)	kazal-type serine protease inhibitor domain-containing protein	0.0018	0.011	0.011
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0013	0.0002	0.0002
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0018	0.011	0.0107
Trichomonas vaginalis	abcb9, putative	0.0013	0.0002	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0133	0.0131
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0013	0.0002	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0013	0.0002	0.5
Onchocerca volvulus		0.0018	0.011	0.0107
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0013	0.0002	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0266	0.0266
Echinococcus granulosus	sodium bile acid cotransporter	0.0561	1	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0002	0.0002
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0133	0.0131
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0013	0.0002	0.0002
Brugia malayi	prostaglandin transporter	0.0027	0.0266	0.0264
Onchocerca volvulus		0.0027	0.0266	0.0264
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0013	0.0002	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.0133	0.0133
Echinococcus granulosus	multidrug resistance protein 1	0.0013	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.002	0.0133	0.0133
Loa Loa (eye worm)	hypothetical protein	0.002	0.0133	0.0133
Echinococcus granulosus	FTZ F1 alpha	0.002	0.0133	0.0133
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0133	0.0131
Trichomonas vaginalis	ABC transporter, putative	0.0013	0.0002	0.5
Echinococcus granulosus	sodium bile acid cotransporter	0.0561	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0133	0.0133
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0133	0.0133
Trichomonas vaginalis	ABC transporter, putative	0.0013	0.0002	0.5
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0013	0.0002	0.5
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0018	0.011	0.0107
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.0133	0.0131
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0013	0.0002	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.002	0.0133	0.0131
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0561	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0133	0.0131
Onchocerca volvulus	Putative organic anion transporter	0.0027	0.0266	0.0264
Loa Loa (eye worm)	sodium-independent organic anion transporter	0.0027	0.0266	0.0266
Trichomonas vaginalis	abcb9, putative	0.0013	0.0002	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0133	0.0131
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0133	0.0131
Onchocerca volvulus		0.0027	0.0266	0.0264
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0133	0.0133
Trichomonas vaginalis	ABC transporter, putative	0.0013	0.0002	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.002	0.0133	0.0131
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0018	0.011	0.4071
Brugia malayi	sodium-independent organic anion transporter family protein	0.0027	0.0266	0.0264
Echinococcus multilocularis	organic anion transporting polypeptide 30B	0.0027	0.0266	0.0266
Echinococcus multilocularis	sodium bile acid cotransporter	0.0561	1	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0133	0.0133
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0133	0.0131
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.0133	0.0133
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0133	0.0131
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0013	0.0002	0.5
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0013	0.0002	0.5
Entamoeba histolytica	P-glyco protein 6, putative	0.0013	0.0002	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0133	0.0131
Echinococcus multilocularis	multidrug resistance protein 1	0.0013	0.0002	0.0002
Trichomonas vaginalis	taga, putative	0.0013	0.0002	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0013	0.0002	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0133	0.0131
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0013	0.0002	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.0133	0.0133
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0013	0.0002	0.0002
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0133	0.0133
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.0133	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0089	0.14	0.14
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0018	0.011	0.4071
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0013	0.0002	0.0002
Echinococcus multilocularis	sodium bile acid cotransporter	0.0561	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0013	0.0002	0.5
Echinococcus granulosus	follistatin	0.0018	0.011	0.011
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0133	0.0133
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0133	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0561	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.0133	0.0133
Echinococcus multilocularis	sodium bile acid cotransporter	0.0561	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0013	0.0002	0.5
Brugia malayi	hypothetical protein	0.0027	0.0266	0.0264
Onchocerca volvulus	Putative organic anion transporter	0.0027	0.0266	0.0264
Trypanosoma cruzi	MFS transporter, putative	0.0027	0.0266	0.5
Schistosoma mansoni	coup transcription factor	0.002	0.0133	0.0131
Onchocerca volvulus		0.0561	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.011	0.011
Echinococcus granulosus	multidrug resistance protein 1	0.0013	0.0002	0.0002
Schistosoma mansoni	organic anion transporter	0.0027	0.0266	0.0264
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0013	0.0002	0.0002
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0013	0.0002	0.5
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0133	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0266	0.0266
Schistosoma mansoni	sodium-bile acid cotransporter	0.0238	0.4107	0.4106
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0133	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0266	0.0266
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0013	0.0002	0.5
Entamoeba histolytica	P-glycoprotein-2, putative	0.0013	0.0002	0.5
Brugia malayi	steroid hormone receptor	0.002	0.0133	0.0131

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	> 30 uM	Binding affinity against the Factor Xa (FXa)	ChEMBL.	12729667
Ki (binding)	> 30 uM	Binding affinity against the Factor Xa (FXa)	ChEMBL.	12729667

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

No external resources registered for this compound

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 74446