TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.347 | Formula: C18H18N2O4
H donors: 2 H acceptors: 4 LogP: 1.37 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCC1(O)C=C(COC1=O)C(=O)NCc1cnc2c(c1)cccc2
InChi: 1S/C18H18N2O4/c1-2-18(23)8-14(11-24-17(18)22)16(21)20-10-12-7-13-5-3-4-6-15(13)19-9-12/h3-9,23H,2,10-11H2,1H3,(H,20,21)
InChiKey: IJMFPKLMMQVCMB-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
Brugia malayi	hypothetical protein	0.018	0.087	0.087
Trypanosoma brucei	adenosine kinase, putative	0.1576	1	1
Trichomonas vaginalis	glutaminase, putative	0.0273	0.1482	1
Onchocerca volvulus		0.1396	0.8826	1
Echinococcus granulosus	ribonuclease H1	0.0191	0.0946	0.0946
Brugia malayi	RNase H family protein	0.0191	0.0946	0.0946
Toxoplasma gondii	ribonuclease HI protein	0.0191	0.0946	0.0083
Echinococcus granulosus	adenosine kinase	0.1576	1	1
Mycobacterium tuberculosis	Adenosine kinase	0.018	0.087	0.5
Mycobacterium tuberculosis	6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase)	0.018	0.087	0.5
Trichomonas vaginalis	ribonuclease H1, putative	0.0191	0.0946	0.1243
Schistosoma mansoni	alpha-glucosidase	0.014	0.0612	0.0612
Trypanosoma brucei	adenosine kinase, putative	0.1576	1	1
Trypanosoma brucei	ingi protein (ORF1)	0.0219	0.1129	0.0283
Trypanosoma brucei	ingi protein (ORF1)	0.0219	0.1129	0.0283
Schistosoma mansoni	survival motor neuron protein	0.0097	0.0331	0.0331
Schistosoma mansoni	adenosine kinase	0.1576	1	1
Onchocerca volvulus	Huntingtin homolog	0.0127	0.0525	0.0251
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0097	0.0331	0.0331
Loa Loa (eye worm)	hypothetical protein	0.018	0.087	0.087
Schistosoma mansoni	ribokinase	0.018	0.087	0.087
Trypanosoma cruzi	adenosine kinase, putative	0.1576	1	1
Loa Loa (eye worm)	hypothetical protein	0.0476	0.2808	0.2808
Leishmania major	adenosine kinase, putative	0.1576	1	1
Schistosoma mansoni	phosphoglucomutase	0.0191	0.0946	0.0946
Brugia malayi	RNase H family protein	0.0191	0.0946	0.0946
Loa Loa (eye worm)	glutaminase	0.0273	0.1482	0.1482
Loa Loa (eye worm)	hypothetical protein	0.0127	0.0525	0.0525
Echinococcus multilocularis	survival motor neuron protein 1	0.0476	0.2808	0.2808
Echinococcus granulosus	survival motor neuron protein 1	0.0476	0.2808	0.2808
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0236	0.1236	0.1236
Loa Loa (eye worm)	hypothetical protein	0.018	0.087	0.087
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0163	0.0761	0.0761
Echinococcus granulosus	pseudouridine metabolizing bifunctional protein	0.018	0.087	0.087
Brugia malayi	hypothetical protein	0.0127	0.0525	0.0525
Entamoeba histolytica	fructokinase, putative	0.018	0.087	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0219	0.1129	0.0283
Trypanosoma cruzi	ribonuclease H1, putative	0.0191	0.0946	0.0083
Entamoeba histolytica	Hypothetical protein T24C12.3, putative	0.018	0.087	0.5
Onchocerca volvulus		0.018	0.087	0.0656
Schistosoma mansoni	hypothetical protein	0.0097	0.0331	0.0331
Brugia malayi	RNase H family protein	0.0191	0.0946	0.0946
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0189	0.0933	0.0933
Schistosoma mansoni	hypothetical protein	0.1233	0.7761	0.7761
Echinococcus granulosus	ribokinase	0.018	0.087	0.087
Echinococcus multilocularis	geminin	0.0166	0.0779	0.0779
Loa Loa (eye worm)	hypothetical protein	0.0127	0.0525	0.0525
Echinococcus multilocularis	ribokinase	0.018	0.087	0.087
Giardia lamblia	Ribonuclease H	0.0191	0.0946	1
Trypanosoma cruzi	adenosine kinase, putative	0.1576	1	1
Brugia malayi	glutaminase DH11.1	0.0273	0.1482	0.1482
Toxoplasma gondii	kinase, pfkB family protein	0.1576	1	1
Mycobacterium tuberculosis	Ribokinase RbsK	0.018	0.087	0.5
Schistosoma mansoni	glutaminase	0.0273	0.1482	0.1482
Onchocerca volvulus	Huntingtin homolog	0.0127	0.0525	0.0251
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0163	0.0761	0.0761
Schistosoma mansoni	phosphoglucomutase	0.0191	0.0946	0.0946
Schistosoma mansoni	adenosine kinase	0.1576	1	1
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0219	0.1129	0.0283
Entamoeba histolytica	tagatose-6-phosphate kinase, putative	0.018	0.087	0.5
Echinococcus multilocularis	adenosine kinase	0.1576	1	1
Onchocerca volvulus	Ribonuclease H1 homolog	0.0191	0.0946	0.0745
Loa Loa (eye worm)	glutaminase 2	0.0273	0.1482	0.1482
Schistosoma mansoni	alpha-glucosidase	0.014	0.0612	0.0612
Trypanosoma brucei	RNA helicase, putative	0.1233	0.7761	0.7548
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0191	0.0946	0.5
Mycobacterium leprae	Probable adenosine kinase adk	0.018	0.087	0.5
Trypanosoma brucei	ribonuclease H1	0.0191	0.0946	0.0083
Mycobacterium ulcerans	glutaminase	0.0273	0.1482	1
Brugia malayi	follicle stimulating hormone receptor	0.0236	0.1236	0.1236
Entamoeba histolytica	ribokinase, putative	0.018	0.087	0.5
Schistosoma mansoni	phosphoglucomutase	0.0191	0.0946	0.0946
Brugia malayi	hypothetical protein	0.0476	0.2808	0.2808
Loa Loa (eye worm)	hypothetical protein	0.1576	1	1
Entamoeba histolytica	kinase, PfkB family	0.018	0.087	0.5
Echinococcus multilocularis	ribonuclease H1	0.0191	0.0946	0.0946
Echinococcus granulosus	lysosomal alpha glucosidase	0.0163	0.0761	0.0761
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0163	0.0761	0.0761
Onchocerca volvulus	Ribokinase homolog	0.018	0.087	0.0656
Schistosoma mansoni	hypothetical protein	0.0166	0.0779	0.0779
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.1041	0.6502	0.6502
Brugia malayi	Ribokinase	0.018	0.087	0.087
Schistosoma mansoni	hypothetical protein	0.0166	0.0779	0.0779
Onchocerca volvulus	Putative pyridoxal kinase	0.018	0.087	0.0656
Echinococcus multilocularis	pseudouridine metabolizing bifunctional protein	0.018	0.087	0.087
Treponema pallidum	ribonuclease H (rnhA)	0.0191	0.0946	0.5
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0163	0.0761	0.0761
Trypanosoma cruzi	ribonuclease H1, putative	0.0191	0.0946	0.0083
Onchocerca volvulus		0.0097	0.0331	0.0022
Trypanosoma brucei	unspecified product	0.0219	0.1129	0.0283
Echinococcus granulosus	geminin	0.0166	0.0779	0.0779
Leishmania major	ribonuclease H1, putative	0.0191	0.0946	0.0083

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	0 uM	Ability of the compound (200 microM) to satbilize DNA-topoisomerase (from calf) I-compound ternary complex was determined; not active	ChEMBL.	No reference

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

No literature references available for this target.

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Detailed information for compound 155307