TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 448.473 | Formula: C20H28N6O6
H donors: 5 H acceptors: 5 LogP: -2.64 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OCCNC(=O)[C@H](CCC(=O)O)N)OC)Cc1cnc(nc1N)N
InChi: 1S/C20H28N6O6/c1-30-14-8-11(7-12-10-25-20(23)26-18(12)22)9-15(31-2)17(14)32-6-5-24-19(29)13(21)3-4-16(27)28/h8-10,13H,3-7,21H2,1-2H3,(H,24,29)(H,27,28)(H4,22,23,25,26)/t13-/m0/s1
InChiKey: PNTRLWJWXNSQNJ-ZDUSSCGKSA-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
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0.0112	0.5
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0245	0.0135
Entamoeba histolytica	hypothetical protein	0.0006	0.0112	0.5
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0006	0.0112	0.0072
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0.0112	0.5
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0245	0.0135
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0245	0.0135
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3099	0.3072
Echinococcus granulosus	tar DNA binding protein	0.0062	0.3099	0.3021
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0006	0.0112	0.0072
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0.0112	0.5
Brugia malayi	TAR-binding protein	0.0062	0.3099	0.3273
Schistosoma mansoni	camp-dependent rap1 guanine-nucleotide exchange factor	0.0006	0.0096	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0245	0.0146
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0245	0.0135
Schistosoma mansoni	regulator of G protein signaling	0.0009	0.0245	0.0207
Schistosoma mansoni	hypothetical protein	0.0189	1	1
Loa Loa (eye worm)	hypothetical protein	0.0175	0.924	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0.0112	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0.0112	0.5
Schistosoma mansoni	hypothetical protein	0.0189	1	1
Schistosoma mansoni	dishevelled	0.0009	0.0245	0.0207
Schistosoma mansoni	guanine-nucleotide-exchange-factor	0.0006	0.0112	0.0072
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.023	0.0119
Echinococcus granulosus	cpg binding protein	0.0035	0.1694	0.16
Brugia malayi	DIX domain containing protein	0.0009	0.0245	0.0146
Schistosoma mansoni	ras GTP exchange factor	0.0006	0.0112	0.0072
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0009	0.0245	0.0135
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0071	0.3621	0.3596
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0009	0.0245	0.0135
Echinococcus multilocularis	geminin	0.0189	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.019	1
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0006	0.0112	0.0072
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0.0112	0.5
Schistosoma mansoni	cpg binding protein	0.0034	0.1591	0.1558
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.034	0.0231
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0.0112	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.019	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0.0112	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.3099	0.3273
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0.0112	0.5
Onchocerca volvulus		0.0034	0.1591	0.1621
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0009	0.0245	0.0207
Trichomonas vaginalis	helicase, putative	0.0008	0.019	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.023	0.0119
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0245	0.0135
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.3099	0.3273
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0006	0.0112	0.5875
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0245	0.0135
Schistosoma mansoni	cpg binding protein	0.0035	0.1694	0.1661
Brugia malayi	CXXC zinc finger family protein	0.0034	0.1591	0.1621
Loa Loa (eye worm)	RNA binding protein	0.0062	0.3099	0.3273
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0009	0.0245	0.0146
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0.0112	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.3099	0.3021
Schistosoma mansoni	dep domain containing protein	0.0009	0.0245	0.0207
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.019	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.019	1
Schistosoma mansoni	dishevelled	0.0009	0.0245	0.0207
Trypanosoma cruzi	guanine nucleotide releasing protein, putative	0.0006	0.0112	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0245	0.0146
Trypanosoma cruzi	hypothetical protein	0.0006	0.0112	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.019	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3099	0.3072
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0006	0.0112	0.5875
Loa Loa (eye worm)	histone methyltransferase	0.001	0.034	0.025
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0245	0.0135
Brugia malayi	RNA binding protein	0.0062	0.3099	0.3273
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.019	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.019	1
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0245	0.0146
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3099	0.3072
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0064	0.3211	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.019	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.019	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.019	1
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0245	0.0135
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0175	0.924	1
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.3099	0.3273
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.019	1
Schistosoma mansoni	cpg binding protein	0.0035	0.1694	0.1661
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.023	0.0119
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.034	0.0231
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.019	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0.0112	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.023	0.0191
Loa Loa (eye worm)	DIX domain-containing protein	0.0009	0.0245	0.0146
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.023	0.0119
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0009	0.0245	0.0146
Schistosoma mansoni	z-protein (S1r protein)	0.0009	0.0245	0.0207
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0245	0.0146
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0.0112	0.5
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0333	0.0242
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3099	0.3072
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0.0112	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0034	0.1591	0.1621
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.019	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.019	1
Trypanosoma cruzi	hypothetical protein	0.0006	0.0112	0.5
Brugia malayi	N-terminal motif family protein	0.0175	0.924	1
Brugia malayi	regulator of G-protein signaling egl-10	0.0009	0.0245	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0245	0.0146
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.019	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.019	1
Brugia malayi	hypothetical protein	0.0009	0.0245	0.0146
Onchocerca volvulus		0.0009	0.0245	0.0146
Trichomonas vaginalis	ras GTP exchange factor, son of sevenless, putative	0.0006	0.0112	0.5875
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3099	0.3072
Echinococcus multilocularis	cpg binding protein	0.0035	0.1694	0.16
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.019	1
Brugia malayi	hypothetical protein	0.0009	0.0245	0.0146
Trichomonas vaginalis	guanine nucleotide exchange factor, putative	0.0006	0.0112	0.5875

Activities

No activities found for this compound.

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: CHEMBL586990

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1082110