TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 376.405 | Formula: C22H20N2O4
H donors: 1 H acceptors: 3 LogP: 3.58 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC(N1C(=O)OC(C1=O)(C)c1ccc([nH]c1=O)c1ccc2c(c1)cccc2)C
InChi: 1S/C22H20N2O4/c1-13(2)24-20(26)22(3,28-21(24)27)17-10-11-18(23-19(17)25)16-9-8-14-6-4-5-7-15(14)12-16/h4-13H,1-3H3,(H,23,25)
InChiKey: FAEBICDZIIEOKJ-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	prostaglandin E receptor 3 (subtype EP3)	Starlite/ChEMBL	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.0138	0.053	1
Onchocerca volvulus	Fxna peptidase homolog	0.0138	0.053	1
Onchocerca volvulus		0.0037	0.0046	0.0835
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0122	0.0122
Leishmania major	glutaminyl cyclase, putative	0.0138	0.053	1
Brugia malayi	beta-lactamase family protein	0.0037	0.0046	0.0436
Brugia malayi	Peptidase family M28 containing protein	0.0138	0.053	0.5216
Echinococcus granulosus	e3 ubiquitin protein ligase RNF13	0.005	0.0112	0.2082
Brugia malayi	FXNA	0.0138	0.053	0.5216
Mycobacterium ulcerans	hypothetical protein	0.0138	0.053	0.6671
Onchocerca volvulus	Glutaminyl cyclase homolog	0.0138	0.053	1
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0138	0.053	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0239	0.1013	0.1013
Schistosoma mansoni	protease	0.005	0.0112	0.0173
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0046	0.0045
Onchocerca volvulus		0.0037	0.0046	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0468	0.0468
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0122	0.118
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0138	0.053	1
Echinococcus granulosus	expressed protein	0.005	0.0112	0.2082
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0002	0.0002
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0046	0.5
Echinococcus multilocularis	er degradation enhancing alpha mannosidase er degradation enhancer mannosidase alpha	0.005	0.0112	0.0113
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0122	0.0188
Onchocerca volvulus	Putative zinc finger protein	0.005	0.0112	0.2082
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0138	0.053	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0046	0.0046
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0138	0.053	1
Loa Loa (eye worm)	PA domain-containing protein	0.005	0.0112	0.0112
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0046	0.0436
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0138	0.053	0.0541
Brugia malayi	hypothetical protein	0.0125	0.0468	0.4605
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0002	0.0002
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0122	0.2263
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0046	0.0046
Toxoplasma gondii	hypothetical protein	0.005	0.0112	0.1361
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0138	0.053	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0122	0.0122
Toxoplasma gondii	hypothetical protein	0.0138	0.053	1
Brugia malayi	PA domain containing protein	0.005	0.0112	0.1086
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0046	0.0046
Schistosoma mansoni	zinc finger protein	0.005	0.0112	0.0173
Onchocerca volvulus	Fxna peptidase homolog	0.0138	0.053	1
Toxoplasma gondii	peptidase, M28 family protein	0.0138	0.053	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0234	0.0992	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0046	0.0046
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0122	0.0122
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.2067	0.9759	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0122	0.2263
Loa Loa (eye worm)	hypothetical protein	0.0138	0.053	0.053
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0046	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0046	0.0835
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.1355	0.635	1
Brugia malayi	beta-lactamase	0.0037	0.0046	0.0436
Mycobacterium tuberculosis	Conserved protein	0.0138	0.053	0.5111
Brugia malayi	follicle stimulating hormone receptor	0.0239	0.1013	1
Schistosoma mansoni	mannosyl-oligosaccharidealpha-12-mannosidase-r el ated	0.005	0.0112	0.0173
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0468	0.0468
Loa Loa (eye worm)	leucyl aminopeptidase	0.0138	0.053	0.053
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0046	0.0046
Loa Loa (eye worm)	hypothetical protein	0.1405	0.6592	0.6592
Schistosoma mansoni	zinc finger protein	0.005	0.0112	0.0173
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0122	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0046	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0138	0.053	0.053
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0188	0.0771	1
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.053	1
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0046	0.5
Onchocerca volvulus	Huntingtin homolog	0.0125	0.0468	0.883
Brugia malayi	nicalin	0.0138	0.053	0.5216
Schistosoma mansoni	nicalin (M28 family)	0.0138	0.053	0.0831
Onchocerca volvulus		0.0138	0.053	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0046	0.0046
Echinococcus multilocularis	e3 ubiquitin protein ligase RNF13	0.005	0.0112	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0138	0.053	0.053
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0138	0.053	0.0541
Echinococcus granulosus	er degradation enhancing alpha mannosidase	0.005	0.0112	0.2082
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0046	0.0069
Onchocerca volvulus		0.0037	0.0046	0.0835
Echinococcus multilocularis	expressed protein	0.005	0.0112	0.0113
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0138	0.053	0.0831
Onchocerca volvulus	Huntingtin homolog	0.0125	0.0468	0.883
Onchocerca volvulus		0.005	0.0112	0.2082
Brugia malayi	beta-lactamase family protein	0.0037	0.0046	0.0436
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0188	0.0771	0.7663
Onchocerca volvulus	Fxna peptidase homolog	0.0138	0.053	1
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0002	0.0002
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.053	1
Leishmania major	hypothetical protein, conserved	0.0138	0.053	1
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0138	0.053	0.0831
Loa Loa (eye worm)	hypothetical protein	0.1929	0.91	0.91
Brugia malayi	leucyl aminopeptidase	0.0138	0.053	0.5216
Trypanosoma brucei	PA domain containing protein, putative	0.005	0.0112	0.1361
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0122	0.0188
Trypanosoma brucei	glutaminyl cyclase, putative	0.0138	0.053	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0046	0.0069
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.053	1
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0138	0.053	0.0541
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0046	0.0046
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0138	0.053	0.0831

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 5.8	Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay	ChEMBL.	21514150

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: CHEMBL1770326

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 1556683