TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 350.323 | Formula: C16H18N2O7
H donors: 3 H acceptors: 5 LogP: 0.45 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: C=CCOC(=O)NC(C(=O)COc1ccccc1C(=O)N)CC(=O)O
InChi: 1S/C16H18N2O7/c1-2-7-24-16(23)18-11(8-14(20)21)12(19)9-25-13-6-4-3-5-10(13)15(17)22/h2-6,11H,1,7-9H2,(H2,17,22)(H,18,23)(H,20,21)
InChiKey: CDPUNQJLRZYZFA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	caspase 1, apoptosis-related cysteine peptidase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	caspase 8	caspase 1, apoptosis-related cysteine peptidase	383 aa	312 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	hypothetical protein	0.0168	0.5998	0.5998
Echinococcus granulosus	caspase 8	0.0021	0.000000052641	0.00000019769
Brugia malayi	Cytochrome P450 family protein	0.0024	0.0092	0.0092
Brugia malayi	Fli-1 protein	0.0227	0.8383	0.8383
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0087	0.2663	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0034	0.0527	0.0527
Brugia malayi	bZIP transcription factor family protein	0.0087	0.2663	0.2663
Echinococcus multilocularis	caspase 2	0.0071	0.2032	0.763
Loa Loa (eye worm)	hypothetical protein	0.0084	0.2566	0.2566
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0384	0.0458
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1734	0.1734
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0087	0.2663	1
Trypanosoma cruzi	cytochrome P450, putative	0.0024	0.0092	1
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0075	0.2176	0.2176
Echinococcus multilocularis	jun protein	0.0087	0.2663	1
Onchocerca volvulus	Cell death protein 3 homolog	0.0071	0.2032	0.189
Mycobacterium ulcerans	putative regulatory protein	0.0037	0.0643	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0338	0.1269
Trypanosoma brucei	cytochrome P450, putative	0.0024	0.0092	1
Onchocerca volvulus		0.0068	0.1904	0.1743
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0384	0.0458
Brugia malayi	Cell death protein 3 precursor	0.0071	0.2032	0.2032
Brugia malayi	Cytochrome P450 family protein	0.0034	0.0527	0.0527
Brugia malayi	Ets-domain containing protein	0.0075	0.2176	0.2176
Plasmodium vivax	SET domain protein, putative	0.0031	0.0384	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.6261	0.6261
Onchocerca volvulus		0.0037	0.0643	0.0297
Echinococcus multilocularis	caspase 8	0.0021	0.000000052641	0.00000019769
Echinococcus granulosus	jun protein	0.0087	0.2663	1
Brugia malayi	Cytochrome P450 family protein	0.0024	0.0092	0.0092
Loa Loa (eye worm)	cytochrome P450 family protein	0.0024	0.0092	0.0092
Trypanosoma cruzi	cytochrome P450, putative	0.0024	0.0092	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.6261	0.6261
Loa Loa (eye worm)	hypothetical protein	0.005	0.1159	0.1159
Leishmania major	cytochrome p450-like protein	0.0024	0.0092	1
Schistosoma mansoni	gabp alpha	0.0075	0.2176	0.2596
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.6261	0.6261
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.6261	0.6261
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	1	1
Brugia malayi	Pre-SET motif family protein	0.0215	0.7889	0.7889
Echinococcus granulosus	caspase 2	0.0071	0.2032	0.763
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.6261	0.6261
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0384	0.0458
Schistosoma mansoni	caspase-7 (C14 family)	0.0071	0.2032	0.2424
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0384	0.1443
Brugia malayi	PAS domain containing protein	0.005	0.1175	0.1175
Echinococcus granulosus	single minded 2	0.0037	0.0643	0.2415
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	1	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0215	0.7889	0.7889
Echinococcus multilocularis	apoptotic protease activating factor 1	0.005	0.1159	0.4353
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0384	1
Onchocerca volvulus		0.0244	0.91	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	1	1
Loa Loa (eye worm)	hypothetical protein	0.0168	0.5998	0.5998
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0239	0.8878	0.8878
Loa Loa (eye worm)	hypothetical protein	0.0071	0.2032	0.2032
Schistosoma mansoni	hypothetical protein	0.005	0.1159	0.1383
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0384	0.1443
Schistosoma mansoni	jun-related protein	0.007	0.2	0.2386
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0384	0.1443
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0384	0.0384
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0155	0.5466	0.5466
Schistosoma mansoni	ets-related	0.0227	0.8383	1
Echinococcus multilocularis	transfer RNA-Lys	0.0037	0.0643	0.2415
Onchocerca volvulus	Glucosylceramidase homolog	0.0175	0.6261	0.6743
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0021	0.000000052641	0.000000062792
Trichomonas vaginalis	glucosylceramidase, putative	0.0184	0.6645	0.6645
Loa Loa (eye worm)	CYP4Cod1	0.0024	0.0092	0.0092
Onchocerca volvulus		0.005	0.1159	0.0889
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.6261	0.6261
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	1	1
Trichomonas vaginalis	set domain proteins, putative	0.0244	0.91	0.91
Trichomonas vaginalis	glucosylceramidase, putative	0.0184	0.6645	0.6645
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	1	1
Brugia malayi	bHLH-PAS transcription factor	0.0037	0.0643	0.0643
Brugia malayi	hypothetical protein	0.0068	0.1904	0.1904
Brugia malayi	hypoxia-induced factor 1	0.0155	0.5466	0.5466
Plasmodium falciparum	metacaspase-like protein	0.0021	0	0.5
Schistosoma mansoni	single-minded	0.005	0.1175	0.1402
Loa Loa (eye worm)	fli-1 protein	0.0227	0.8383	0.8383
Brugia malayi	Ets-domain containing protein	0.0075	0.2176	0.2176
Echinococcus granulosus	apoptotic protease activating factor 1	0.005	0.1159	0.4353
Plasmodium falciparum	metacaspase 1	0.0021	0	0.5
Echinococcus multilocularis	GA binding protein alpha chain	0.0075	0.2176	0.8172
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.6261	0.6261
Schistosoma mansoni	hypothetical protein	0.007	0.2	0.2386
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0266	1	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0024	0.0092	0.0092
Echinococcus granulosus	GA binding protein alpha chain	0.0075	0.2176	0.8172
Brugia malayi	follicle stimulating hormone receptor	0.0239	0.8878	0.8878
Brugia malayi	Pre-SET motif family protein	0.0031	0.0384	0.0384
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0384	0.0458
Schistosoma mansoni	aryl hydrocarbon receptor	0.005	0.1175	0.1402
Brugia malayi	hypothetical protein	0.005	0.1159	0.1159

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3.8 uM	Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki	ChEMBL.	No reference
Ki (binding)	= 3.8 uM	Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki	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.

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

Detailed information for compound 41855