TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 757.656 | Formula: C29H42IN7O7S
H donors: 6 H acceptors: 7 LogP: -1.95 Rotable bonds: 24
Rule of 5 violations (Lipinski): 3
SMILES: NCCCC[C@@H](C(=O)NC(=N)CCCSC1CC(=O)N(C1=O)CCCC[C@@H](C(=O)O)NC(=O)CNC(=O)c1cccc(c1)[125I])N
InChi: 1S/C29H42IN7O7S/c30-19-8-5-7-18(15-19)26(40)34-17-24(38)35-21(29(43)44)10-2-4-13-37-25(39)16-22(28(37)42)45-14-6-11-23(33)36-27(41)20(32)9-1-3-12-31/h5,7-8,15,20-22H,1-4,6,9-14,16-17,31-32H2,(H,34,40)(H,35,38)(H,43,44)(H2,33,36,41)/t20-,21-,22?/m0/s1/i30-2
InChiKey: WEOXAPSAYYPZTB-WIBYEXQKSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0272	0.5	0.5
Plasmodium vivax	RNA helicase-1, putative	0.0272	0.5	0.5
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0272	0.5	0.5
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0272	0.5	0.5
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0272	0.5	0.5
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0272	0.5	0.5
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0272	0.5	0.5
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0272	0.5	0.5
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0272	0.5	0.5
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0272	0.5	0.5
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0272	0.5	0.5
Leishmania major	eukaryotic initiation factor 4a, putative	0.0272	0.5	0.5
Leishmania major	eukaryotic initiation factor 4a, putative	0.0272	0.5	0.5
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0272	0.5	0.5
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0272	0.5	0.5
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0272	0.5	0.5
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0272	0.5	0.5
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0272	0.5	0.5
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0272	0.5	0.5
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0272	0.5	0.5
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0272	0.5	0.5
Treponema pallidum	ATP-dependent RNA helicase	0.0272	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0272	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Radioactivity (ADMET)	= 0.03 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per neck. Values are mean(SD) of five animals for each experiment after 3 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.03 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per neck. Values are mean(SD) of five animals for each experiment after 3 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.07 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per neck after 1 hour	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.07 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per neck after 1 hour	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.11 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per neck after 5 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.11 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per neck after 5 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.19 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per neckafter 30 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.19 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per neckafter 30 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.22 %	The biodistribution time for compound radioactivity after concomitant administration of [[131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per kidney after 3 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.22 %	The biodistribution time for compound radioactivity after concomitant administration of [[131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per kidney after 3 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.24 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per stomach after 5 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.24 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per stomach after 5 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.25 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per neck after 15 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.25 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per neck after 15 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.33 %	The biodistribution time for compound radioactivity after concomitant administration of [[131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per kidney after 5 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.33 %	The biodistribution time for compound radioactivity after concomitant administration of [[131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per kidney after 5 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.35 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per stomach after 3 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.35 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per stomach after 3 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.36 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per stomach after 30 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.36 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per stomach after 30 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.41 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per gram of blood tissue after 3 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.41 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per gram of blood tissue after 3 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.42 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and [compound in mice. It is expressed as percent injected dose per stomach after 1 hour	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.42 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and [compound in mice. It is expressed as percent injected dose per stomach after 1 hour	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.43 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per intestine after 5 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.43 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per intestine after 5 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.5 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per stomach after 15 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.5 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per stomach after 15 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.73 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per gram of blood tissue after 1 hour	ChEMBL.	9258371
Radioactivity (ADMET)	= 0.73 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per gram of blood tissue after 1 hour	ChEMBL.	9258371
Radioactivity (ADMET)	= 1.04 %	The biodistribution time for compound radioactivity after concomitant administration of [[131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per kidney after 1 hour	ChEMBL.	9258371
Radioactivity (ADMET)	= 1.04 %	The biodistribution time for compound radioactivity after concomitant administration of [[131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per kidney after 1 hour	ChEMBL.	9258371
Radioactivity (ADMET)	= 1.17 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per gram of blood tissue after 5 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 1.17 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per gram of blood tissue after 5 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 1.7 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per gram of blood tissue after 30 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 1.7 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per gram of blood tissue after 30 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 2.26 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per intestine after 15 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 2.26 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per intestine after 15 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 2.76 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per gram of blood tissue after 15 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 2.76 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per gram of blood tissue after 15 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 3 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per liver after 3 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 3 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per liver after 3 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 4.03 %	Cumulative radioactivity exerted by compound in the feces at 24 hour postinjection of [131 I ]L-HML-NGA and compound.	ChEMBL.	9258371
Radioactivity (ADMET)	= 4.38 %	The biodistribution time for compound radioactivity after concomitant administration of [[131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per kidney after 15 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 4.38 %	The biodistribution time for compound radioactivity after concomitant administration of [[131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per kidney after 15 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 4.64 %	The biodistribution time for compound radioactivity after concomitant administration of [[131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per kidney after 30 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 4.64 %	The biodistribution time for compound radioactivity after concomitant administration of [[131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per kidney after 30 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 4.79 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per intestine after 30 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 4.79 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per intestine after 30 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 4.96 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per intestine after 3 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 4.96 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per intestine after 3 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 5.17 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per intestineafter 1 hour	ChEMBL.	9258371
Radioactivity (ADMET)	= 5.17 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per intestineafter 1 hour	ChEMBL.	9258371
Radioactivity (ADMET)	= 5.92 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per liver after 1 hour	ChEMBL.	9258371
Radioactivity (ADMET)	= 5.92 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per liver after 1 hour	ChEMBL.	9258371
Radioactivity (ADMET)	= 18.1 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per liver after 30 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 18.1 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per liver after 30 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 55.86 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per liver after 15 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 55.86 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per liver after 15 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 78.26 %	Cumulative radioactivity exerted by compound in the urine at 24 hour postinjection of [131 I ]L-HML-NGA and compound	ChEMBL.	9258371
Radioactivity (ADMET)	= 93.67 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per liver after 5 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 93.67 %	The biodistribution time for compound radioactivity after concomitant administration of [131 I ]L-HML-NGA and compound in mice. It is expressed as percent injected dose per liver after 5 minutes	ChEMBL.	9258371
Radioactivity (ADMET)	= 97.85 %	The percent protein-bound radioactivity in NGAfractions following incubation of radioidinated compound in human serum after 24 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 97.85 %	The percent protein-bound radioactivity in NGAfractions following incubation of radioidinated compound in human serum after 24 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 99.4 %	The percent protein-bound radioactivity in NGAfractions following incubation of radioidinated compound in human serum after 3 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 99.4 %	The percent protein-bound radioactivity in NGAfractions following incubation of radioidinated compound in human serum after 3 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 99.5 %	The percent protein-bound radioactivity in NGAfractions following incubation of radioidinated compound in human serum after 6 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 99.5 %	The percent protein-bound radioactivity in NGAfractions following incubation of radioidinated compound in human serum after 6 hours	ChEMBL.	9258371
Radioactivity (ADMET)	= 99.88 %	The percent protein-bound radioactivity in NGAfractions following incubation of radioidinated compound in human serum after 1 hour	ChEMBL.	9258371
Radioactivity (ADMET)	= 99.88 %	The percent protein-bound radioactivity in NGAfractions following incubation of radioidinated compound in human serum after 1 hour	ChEMBL.	9258371

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: CHEMBL174775

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 309644