TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1064.94 | Formula: C54H42N6O12Tc++++++
H donors: 0 H acceptors: 0 LogP: 8.34 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: C1Oc2c(O1)cc(cc2)C[N+]#C[Tc](C#[N+]Cc1ccc2c(c1)OCO2)(C#[N+]Cc1ccc2c(c1)OCO2)(C#[N+]Cc1ccc2c(c1)OCO2)(C#[N+]Cc1ccc2c(c1)OCO2)C#[N+]Cc1ccc2c(c1)OCO2
InChi: 1S/6C9H7NO2.Tc/c6*1-10-5-7-2-3-8-9(4-7)12-6-11-8;/h6*2-4H,5-6H2;/q6*+1;
InChiKey: LSEBXNNSHCNYAQ-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	phosphatidylinositol 3 and 4 kinase	0.0097	0.0333	0.0333
Brugia malayi	TAR-binding protein	0.0211	0.1179	0.79
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Giardia lamblia	GTOR	0.0097	0.0333	0.5
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0055	0.0017	0.0017
Echinococcus multilocularis	geminin	0.0194	0.1053	0.1053
Schistosoma mansoni	tar DNA-binding protein	0.0211	0.1179	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0097	0.0333	0.0978
Trypanosoma cruzi	hypothetical protein, conserved	0.0488	0.3243	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0097	0.0333	0.0333
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0097	0.0333	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0097	0.0333	0.2231
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0097	0.0333	0.2824
Loa Loa (eye worm)	RNA binding protein	0.0211	0.1179	0.79
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Schistosoma mansoni	hypothetical protein	0.0082	0.0222	0.1884
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0845	0.5659
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0097	0.0333	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0055	0.0017	0.0116
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0055	0.0017	0.0116
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0055	0.0017	0.0147
Schistosoma mansoni	hypothetical protein	0.0113	0.0454	0.3848
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0253	0.1493	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0454	0.304
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0097	0.0333	0.2824
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Brugia malayi	hypothetical protein	0.0082	0.0222	0.1488
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Echinococcus granulosus	geminin	0.0194	0.1053	0.1053
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0082	0.0222	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0064	0.0429
Echinococcus granulosus	tar DNA binding protein	0.0211	0.1179	0.1179
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0097	0.0333	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Schistosoma mansoni	tar DNA-binding protein	0.0211	0.1179	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0097	0.0333	1
Brugia malayi	RNA binding protein	0.0211	0.1179	0.79
Loa Loa (eye worm)	TAR-binding protein	0.0211	0.1179	0.79
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0097	0.0333	1
Entamoeba histolytica	hypothetical protein	0.0082	0.0222	0.6489
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Schistosoma mansoni	tar DNA-binding protein	0.0211	0.1179	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0211	0.1179	0.79
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0166	0.0845	0.5659
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Entamoeba histolytica	hypothetical protein	0.0082	0.0222	0.6489
Echinococcus granulosus	serine protein kinase ATM	0.0055	0.0017	0.0017
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0097	0.0333	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0055	0.0017	0.0017
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0166	0.0845	0.5659
Schistosoma mansoni	hypothetical protein	0.0194	0.1053	0.893
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0097	0.0333	0.0333
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0064	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Schistosoma mansoni	tar DNA-binding protein	0.0211	0.1179	1
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.0064	0.1478
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0082	0.0222	0.0222
Schistosoma mansoni	hypothetical protein	0.0194	0.1053	0.893
Entamoeba histolytica	hypothetical protein	0.0082	0.0222	0.6489
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0097	0.0333	1
Echinococcus multilocularis	serine protein kinase ATM	0.0055	0.0017	0.0017
Echinococcus multilocularis	tar DNA binding protein	0.0211	0.1179	0.1179
Brugia malayi	latrophilin 2 splice variant baaae	0.0113	0.0454	0.304
Entamoeba histolytica	hypothetical protein	0.0082	0.0222	0.6489
Schistosoma mansoni	transcription factor LCR-F1	0.0082	0.0222	0.1884
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0017	0.0116
Loa Loa (eye worm)	phosphatidylinositol 3	0.0097	0.0333	0.2231
Brugia malayi	RNA recognition motif domain containing protein	0.0211	0.1179	0.79
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0097	0.0333	0.2231
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0097	0.0333	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0097	0.0333	0.2231
Brugia malayi	follicle stimulating hormone receptor	0.0253	0.1493	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0166	0.0845	0.5659
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0097	0.0333	0.0333
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0055	0.0017	0.0147
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0061	0.0064	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0061	0.0064	0.1478
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0097	0.0333	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0097	0.0333	1
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1396	1	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0097	0.0333	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Leishmania major	hypothetical protein, conserved	0.0507	0.3383	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Schistosoma mansoni	tar DNA-binding protein	0.0211	0.1179	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0097	0.0333	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0333	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ID/organ (ADMET)	= 0.01 %	Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Brain	ChEMBL.	7636856
ID/organ (ADMET)	= 0.07 %	Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Adrenal	ChEMBL.	7636856
ID/organ (ADMET)	= 0.15 %	Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Heart	ChEMBL.	7636856
ID/organ (ADMET)	= 0.26 %	Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Fat	ChEMBL.	7636856
ID/organ (ADMET)	= 0.6 %	Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Skin	ChEMBL.	7636856
ID/organ (ADMET)	= 0.61 %	Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Kidney	ChEMBL.	7636856
ID/organ (ADMET)	= 2.78 %	Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Spleen	ChEMBL.	7636856
ID/organ (ADMET)	= 3.04 %	Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Lungs	ChEMBL.	7636856
ID/organ (ADMET)	= 3.9 %	Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Muscles	ChEMBL.	7636856
ID/organ (ADMET)	= 4.19 %	Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Blood	ChEMBL.	7636856
ID/organ (ADMET)	= 4.29 %	Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Bone	ChEMBL.	7636856
ID/organ (ADMET)	= 5.75 %	Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in GI	ChEMBL.	7636856
ID/organ (ADMET)	= 73.8 %	Biodistribution values represent the mean % id/organ for paired rats 30 min postintravenous injection of the compound complex in Liver	ChEMBL.	7636856
Net accumulation (functional)	= 287	Net accumulation of the [99mTc]-Isonitrile complex was measured in V79 cell lines in the presense of Verapamil.	ChEMBL.	7636856
Ratio (functional)	= 0.6	Ratio of bioavailability in rat heart and rat blood.	ChEMBL.	7636856
Ratio (functional)	= 6.9	Ratio of bioavailability in rat adrenal and rat blood.	ChEMBL.	7636856
Ratio (functional)	= 36	Ratio of bioavailability in rat blood and rat brain.	ChEMBL.	7636856
Verapamil index (functional)	= 1.11	Verapamil index represents the ratio of net uptake in the presense of verapamil over control in V79 cell lines.	ChEMBL.	7636856

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: 264289

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 401318