TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 424.407 | Formula: C21H20N4O6
H donors: 1 H acceptors: 4 LogP: 1.08 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1c2ccc(c1)c1ccc(nc1)N1CCOC1=O
InChi: 1S/C21H20N4O6/c1-12(26)22-10-18-16-11-30-17-8-13(2-4-15(17)25(16)21(28)31-18)14-3-5-19(23-9-14)24-6-7-29-20(24)27/h2-5,8-9,16,18H,6-7,10-11H2,1H3,(H,22,26)/t16-,18-/m0/s1
InChiKey: NNXQWLCEFCFQJN-WMZOPIPTSA-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
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0031	0.0019	0.0019
Trichomonas vaginalis	aldo/keto reductase, putative	0.0031	0.0019	0.0019
Mycobacterium tuberculosis	Possible ATP-dependent DNA helicase	0.0073	1	1
Echinococcus granulosus	aldo keto reductase	0.0031	0.0019	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0019	0.0019
Treponema pallidum	DNA helicase II (uvrD)	0.0073	1	0.5
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0019	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0019	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0019	0.5
Echinococcus granulosus	aldo keto reductase	0.0031	0.0019	0.5
Entamoeba histolytica	aldose reductase, putative	0.0031	0.0019	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0019	0.0019
Entamoeba histolytica	aldose reductase, putative	0.0031	0.0019	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0019	0.5
Mycobacterium ulcerans	ATP-dependent DNA helicase	0.0073	1	1
Schistosoma mansoni	pol-related	0.0031	0.0019	0.5
Mycobacterium ulcerans	ATP-dependent DNA helicase II UvrD1	0.0073	1	1
Giardia lamblia	Aldose reductase	0.0031	0.0019	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0019	0.5
Giardia lamblia	Aldose reductase	0.0031	0.0019	0.5
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0019	0.5
Echinococcus granulosus	aldo keto reductase	0.0031	0.0019	0.5
Entamoeba histolytica	aldose reductase, putative	0.0031	0.0019	0.5
Leishmania major	aldo-keto reductase-like protein	0.0031	0.0019	1
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0019	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0019	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0019	0.0019
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0019	0.0019
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0019	0.5
Mycobacterium tuberculosis	Probable exonuclease V (beta chain) RecB (exodeoxyribonuclease V beta chain)(exodeoxyribonuclease V polypeptide) (chi-specific e	0.0073	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0019	0.0019
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0019	0.5
Treponema pallidum	rep helicase, single-stranded DNA-dependent ATPase (rep)	0.0073	1	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.0019	0.5
Onchocerca volvulus		0.0031	0.0019	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0019	0.0019
Echinococcus granulosus	hypothetical protein	0.0031	0.0019	0.5
Trypanosoma cruzi	ATP-dependent DNA helicase, putative	0.0073	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0031	0.0019	0.0019
Plasmodium falciparum	ATP-dependent DNA helicase UvrD	0.0073	1	0.5
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0031	0.0019	1
Leishmania major	prostaglandin f synthase, putative	0.0031	0.0019	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0019	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0019	0.0019
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0019	0.5
Echinococcus multilocularis	aldo keto reductase	0.0031	0.0019	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0019	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0019	0.5
Mycobacterium tuberculosis	Probable ATP-dependent DNA helicase	0.0073	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0019	0.0019
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0019	0.5
Mycobacterium leprae	Probable ATP dependent DNA helicase UvrD1	0.0073	1	1
Treponema pallidum	ATP-dependent nuclease, subunit A	0.0073	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0019	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0031	0.0019	0.0019
Chlamydia trachomatis	exodeoxyribonuclease V subunit beta	0.0073	1	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0031	0.0019	0.0019
Trichomonas vaginalis	ATP-dependent DNA helicase rep, putative	0.0073	1	1
Schistosoma mansoni	aldo-keto reductase	0.0031	0.0019	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0019	0.0019
Onchocerca volvulus		0.0031	0.0019	0.5
Trypanosoma brucei	prostaglandin f synthase	0.0031	0.0019	1
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0019	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0019	0.5
Trypanosoma cruzi	ATP-dependent DNA helicase, putative	0.0073	1	1
Echinococcus multilocularis	aldo keto reductase	0.0031	0.0019	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0019	0.0019
Onchocerca volvulus		0.0031	0.0019	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0019	0.5
Mycobacterium ulcerans	ATP-dependent DNA helicase	0.0073	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0019	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.0019	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.0019	0.5
Schistosoma mansoni	aldo-keto reductase	0.0031	0.0019	0.5
Onchocerca volvulus		0.0031	0.0019	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0019	0.5
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0031	0.0019	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0031	0.0019	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0031	0.0019	0.0019
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0019	0.0019
Mycobacterium ulcerans	exodeoxyribonuclease V (beta chain), RecB	0.0073	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0019	0.5
Echinococcus multilocularis	aldo keto reductase	0.0031	0.0019	0.5
Wolbachia endosymbiont of Brugia malayi	superfamily I DNA/RNA helicase	0.0073	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0019	0.0019
Wolbachia endosymbiont of Brugia malayi	ATP-dependent exoDNAse (exonuclease V) beta subunit, RecB	0.0073	1	0.5
Plasmodium vivax	ATP-dependent DNA helicase UvrD, putative	0.0073	1	0.5
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0019	0.5
Toxoplasma gondii	UvrD/REP helicase domain-containing protein	0.0073	1	1
Mycobacterium tuberculosis	Probable ATP-dependent DNA helicase II UvrD1	0.0073	1	1
Echinococcus multilocularis	aldo keto reductase	0.0031	0.0019	0.5
Onchocerca volvulus		0.0031	0.0019	0.5
Mycobacterium ulcerans	oxidoreductase	0.0031	0.0019	0.0019
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0019	0.5
Mycobacterium tuberculosis	Probable ATP-dependent DNA helicase II UvrD2	0.0073	1	1
Onchocerca volvulus		0.0031	0.0019	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.0019	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0019	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0019	0.5

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: CHEMBL1915815

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 1562744