TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.776 | Formula: C14H18ClN5O5
H donors: 1 H acceptors: 5 LogP: 0.06 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: ClCC(OC(n1cnc2c1ncnc2N)COC(=O)C)COC(=O)C
InChi: 1S/C14H18ClN5O5/c1-8(21)23-4-10(3-15)25-11(5-24-9(2)22)20-7-19-12-13(16)17-6-18-14(12)20/h6-7,10-11H,3-5H2,1-2H3,(H2,16,17,18)
InChiKey: AQOJLXVXHSYTDD-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	0.0013	0.0087	0.0061
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0392	0.5902	0.5891
Trypanosoma brucei	hypothetical protein, conserved	0.0534	0.8073	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.066	1	1
Schistosoma mansoni	cpg binding protein	0.0029	0.0344	0.0578
Echinococcus multilocularis	dnaJ subfamily B	0.0395	0.5947	1
Brugia malayi	intermediate filament protein	0.0026	0.0293	0.027
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0392	0.5902	0.5
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0392	0.5902	0.5891
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0108	0.0083
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.066	1	0.5
Trypanosoma brucei	Enriched in surface-labeled proteome protein 12	0.0534	0.8073	1
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0392	0.5902	0.5
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0392	0.5902	0.5
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0392	0.5902	0.9923
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.066	1	1
Onchocerca volvulus		0.0028	0.0319	0.0027
Echinococcus granulosus	intermediate filament protein	0.0026	0.0293	0.0493
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0534	0.8073	1
Schistosoma mansoni	lamin	0.0026	0.0293	0.0493
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0534	0.8073	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0286	0.0261
Schistosoma mansoni	cpg binding protein	0.0028	0.0319	0.0537
Schistosoma mansoni	cpg binding protein	0.0029	0.0344	0.0578
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0087	0.0146
Trypanosoma brucei	hypothetical protein, conserved	0.0534	0.8073	1
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.066	1	0.5
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0319	0.0296
Echinococcus multilocularis	cpg binding protein	0.0029	0.0344	0.0578
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0293	0.0493
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.066	1	1
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.066	1	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.066	1	1
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0534	0.8073	1
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0392	0.5902	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0108	0.0084
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0392	0.5902	0.9923
Echinococcus granulosus	lamin	0.0026	0.0293	0.0493
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0293	0.0268
Echinococcus granulosus	lamin dm0	0.0026	0.0293	0.0493
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0087	0.0146
Schistosoma mansoni	lamin	0.0026	0.0293	0.0493
Onchocerca volvulus		0.066	1	1
Echinococcus granulosus	dnaJ subfamily B	0.0395	0.5947	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.008	0.0054
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0392	0.5902	0.9923
Echinococcus multilocularis	lamin	0.0026	0.0293	0.0493
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0319	0.0294
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.066	1	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0026	0.0044
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0534	0.8073	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0293	0.0268
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.066	1	1
Echinococcus multilocularis	musashi	0.0026	0.0293	0.0493
Echinococcus multilocularis	lamin dm0	0.0026	0.0293	0.0493
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0026	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0012	0.008	0.0054
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0293	0.0268
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0392	0.5902	0.5892
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.066	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.0796	0.1338
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0392	0.5902	0.5892
Schistosoma mansoni	hypothetical protein	0.0395	0.5947	1
Echinococcus granulosus	cpg binding protein	0.0029	0.0344	0.0578
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.066	1	1
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0534	0.8073	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.066	1	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0293	0.027

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		In vitro inhibitory activity of the compound against Leishmania donovani; Inactive	ChEMBL.	7241506
Activity (functional)	0	In vitro inhibitory activity of the compound against Leishmania donovani; Inactive	ChEMBL.	7241506
GI (functional)	= 40 %	In vitro inhibitory activity of the compound against growth of Trypanosoma cruzi at a concentration of 30 microM; 20-40%	ChEMBL.	7241506
GI (functional)	= 40 %	In vitro inhibitory activity of the compound against growth of Trypanosoma cruzi at a concentration of 30 microM; 20-40%	ChEMBL.	7241506

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: CHEMBL177352

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 310786