TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 754.482 | Formula: C28H44I2N4O4
H donors: 4 H acceptors: 4 LogP: 3.35 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: O=C(CCc1ccc(c(c1)C[N+](C)(C)C)O)NCCNC(=O)CCc1ccc(c(c1)C[N+](C)(C)C)O.[I-].[I-]
InChi: 1S/C28H42N4O4.2HI/c1-31(2,3)19-23-17-21(7-11-25(23)33)9-13-27(35)29-15-16-30-28(36)14-10-22-8-12-26(34)24(18-22)20-32(4,5)6;;/h7-8,11-12,17-18H,9-10,13-16,19-20H2,1-6H3,(H2-2,29,30,33,34,35,36);2*1H
InChiKey: KVPUGLHKPCPZDK-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
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0008	0.0502	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0008	0.0502	1
Trichomonas vaginalis	conserved hypothetical protein	0.0077	1	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0008	0.0502	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0008	0.0502	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0008	0.0502	1
Onchocerca volvulus		0.0005	0.0012	0.5
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0008	0.0502	1
Onchocerca volvulus		0.0005	0.0012	0.5
Onchocerca volvulus		0.0005	0.0012	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0077	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0008	0.0502	1
Trichomonas vaginalis	conserved hypothetical protein	0.0058	0.7344	0.6669
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0008	0.0502	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0008	0.0502	1
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0007	0.0361	0.7121
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0007	0.0361	0.7121
Schistosoma mansoni	tyrosine kinase	0.0008	0.0502	1
Echinococcus granulosus	c src tyrosine kinase	0.0008	0.0502	1
Trichomonas vaginalis	conserved hypothetical protein	0.0077	1	1
Loa Loa (eye worm)	SRC-1	0.0008	0.0502	1
Trichomonas vaginalis	conserved hypothetical protein	0.0077	1	1
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0007	0.0361	0.7121
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0008	0.0502	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0008	0.0502	1
Trichomonas vaginalis	conserved hypothetical protein	0.0077	1	1
Entamoeba histolytica	modulator of drug activity B homolog, putative	0.0019	0.2025	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0008	0.0502	1
Echinococcus multilocularis	NCK adaptor protein	0.0007	0.0361	0.7121
Echinococcus granulosus	growth factor receptor bound protein 2	0.0007	0.0361	0.7121
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0008	0.0502	1
Giardia lamblia	NADPH oxidoreductase, putative	0.0077	1	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0077	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0008	0.0502	1
Trichomonas vaginalis	conserved hypothetical protein	0.0077	1	1
Brugia malayi	Variant SH3 domain containing protein	0.0007	0.0361	0.7121
Trichomonas vaginalis	conserved hypothetical protein	0.0077	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0077	1	1
Echinococcus multilocularis	c src tyrosine kinase	0.0008	0.0502	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0077	1	1
Schistosoma mansoni	tyrosine kinase	0.0005	0.0012	0.0248
Entamoeba histolytica	iron-sulfur flavoprotein, putative	0.0019	0.2025	1
Giardia lamblia	NADPH oxidoreductase, putative	0.0077	1	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0008	0.0502	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0007	0.0361	0.7192
Schistosoma mansoni	tyrosine kinase	0.0008	0.0502	1
Entamoeba histolytica	hypothetical protein	0.0019	0.2025	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0007	0.0361	0.7192
Schistosoma mansoni	tyrosine kinase	0.0008	0.0502	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0008	0.0502	1
Schistosoma mansoni	tyrosine kinase	0.0008	0.0502	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0008	0.0502	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0008	0.0502	1
Onchocerca volvulus		0.0005	0.0012	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0077	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0077	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0077	1	1
Schistosoma mansoni	adapter molecule crk	0.0007	0.0361	0.7192
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0077	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0008	0.0502	1
Echinococcus granulosus	NCK adaptor protein	0.0007	0.0361	0.7121
Onchocerca volvulus		0.0005	0.0012	0.5
Brugia malayi	Sex muscle abnormal protein 5	0.0007	0.0361	0.7121
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0077	1	1
Brugia malayi	Variant SH3 domain containing protein	0.0007	0.0361	0.7121
Schistosoma mansoni	tyrosine kinase	0.0005	0.0012	0.0248
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0008	0.0502	1
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0361	0.7121
Brugia malayi	SRC-1	0.0008	0.0502	1
Onchocerca volvulus		0.0005	0.0012	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0008	0.0502	1
Schistosoma mansoni	nck2/grb4	0.0007	0.0361	0.7192
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0008	0.0502	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0007	0.0361	0.7192
Trichomonas vaginalis	conserved hypothetical protein	0.0077	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	0	Induction of pBR322 DNA interstand cross link at 100 uM by agarose gel electrophoresis assay	ChEMBL.	17869120
Activity (functional)	0	Inhibition of T7 RNA polymerase transcription at 20 uM after irradiation	ChEMBL.	17869120
deltaTm (binding)	= 0.5 degrees C	Binding affinity to calf thymus DNA at 2 uM by thermal denaturation study	ChEMBL.	17869120

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.

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Detailed information for compound 450949