TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 312.36 | Formula: C19H20O4
H donors: 3 H acceptors: 4 LogP: 2.95 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H](CC(=O)/C=C/c1ccc(cc1)O)CCc1ccc(cc1)O
InChi: 1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,19-21,23H,6,12-13H2/b11-5+/t19-/m1/s1
InChiKey: CWFOAVBXINFPCW-PHRJPNOBSA-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
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0496	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.0044	0.0075	0.1513
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0072	0.0236	0.4755
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0072	0.0236	0.0236
Toxoplasma gondii	aspartyl protease	0.0072	0.0236	0.0328
Loa Loa (eye worm)	PAN domain-containing protein	0.0085	0.0308	0.6213
Echinococcus granulosus	tissue type plasminogen activator	0.0044	0.0075	0.3183
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0072	0.0236	1
Toxoplasma gondii	microneme protein MIC17C	0.0085	0.0308	0.0476
Toxoplasma gondii	hypothetical protein	0.0085	0.0308	0.0476
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0118	0.0496	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0308	0.6213
Onchocerca volvulus		0.0085	0.0308	0.6213
Brugia malayi	PAN domain containing protein	0.0085	0.0308	0.6213
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0072	0.0236	0.4755
Brugia malayi	PAN domain containing protein	0.0085	0.0308	0.6213
Toxoplasma gondii	microneme protein MIC17A	0.0085	0.0308	0.0476
Toxoplasma gondii	aspartyl protease ASP1	0.0072	0.0236	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0308	0.6213
Brugia malayi	PAN domain containing protein	0.0085	0.0308	0.6213
Brugia malayi	Protein kinase domain containing protein	0.0044	0.0075	0.1513
Toxoplasma gondii	microneme protein MIC4	0.0085	0.0308	0.0476
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0072	0.0236	1
Plasmodium vivax	aspartyl protease, putative	0.0072	0.0236	1
Plasmodium vivax	aspartyl protease, putative	0.0072	0.0236	1
Onchocerca volvulus		0.0085	0.0308	0.6213
Plasmodium falciparum	plasmepsin VII	0.0072	0.0236	1
Brugia malayi	Trypsin family protein	0.0118	0.0496	1
Onchocerca volvulus		0.0085	0.0308	0.6213
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0308	0.6213
Plasmodium vivax	aspartyl proteinase, putative	0.0072	0.0236	1
Brugia malayi	hypothetical protein	0.0072	0.0236	0.4755
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0072	0.0236	0.0328
Loa Loa (eye worm)	PAN domain-containing protein	0.0085	0.0308	0.6213
Onchocerca volvulus		0.0085	0.0308	0.6213
Toxoplasma gondii	microneme protein MIC17B	0.0085	0.0308	0.0476
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0072	0.0236	0.0236
Plasmodium falciparum	plasmepsin IX	0.0072	0.0236	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0308	0.6213
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0085	0.0308	0.0476
Plasmodium falciparum	plasmepsin V	0.0072	0.0236	1
Onchocerca volvulus		0.0072	0.0236	0.4755
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0072	0.0236	0.0236
Toxoplasma gondii	microneme protein, putative	0.0085	0.0308	0.0476
Brugia malayi	hypothetical protein	0.0072	0.0236	0.4755
Onchocerca volvulus		0.0044	0.0075	0.1513
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0308	0.6213
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0236	0.4755
Schistosoma mansoni	cathepsin D (A01 family)	0.0072	0.0236	0.0236
Brugia malayi	Pepsin A precursor	0.0072	0.0236	0.4755
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0496	1
Onchocerca volvulus		0.0087	0.0323	0.6513
Toxoplasma gondii	subtilisin SUB12	0.0085	0.0308	0.0476
Brugia malayi	Kringle domain containing protein	0.0044	0.0075	0.1513
Toxoplasma gondii	PAN domain-containing protein	0.0085	0.0308	0.0476
Loa Loa (eye worm)	PAN domain-containing protein	0.0085	0.0308	0.6213
Brugia malayi	PAN domain containing protein	0.0085	0.0308	0.6213
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0075	0.1513
Plasmodium vivax	plasmepsin IV, putative	0.0072	0.0236	1
Plasmodium falciparum	plasmepsin II	0.0072	0.0236	1
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0072	0.0236	0.5
Onchocerca volvulus		0.0085	0.0308	0.6213
Plasmodium falciparum	plasmepsin X	0.0072	0.0236	1
Onchocerca volvulus		0.0085	0.0308	0.6213
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0236	0.4755
Leishmania major	hypothetical protein, conserved	0.0044	0.0075	0.5
Loa Loa (eye worm)	PAN domain-containing protein	0.0085	0.0308	0.6213
Onchocerca volvulus		0.0085	0.0308	0.6213
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0308	0.6213
Plasmodium vivax	aspartyl proteinase, putative	0.0072	0.0236	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0072	0.0236	0.0236
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0118	0.0496	0.0496
Brugia malayi	PAN domain containing protein	0.0085	0.0308	0.6213
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0072	0.0236	0.0236
Onchocerca volvulus		0.0085	0.0308	0.6213
Loa Loa (eye worm)	PAN domain-containing protein	0.0085	0.0308	0.6213
Schistosoma mansoni	cathepsin D (A01 family)	0.0072	0.0236	0.0236
Plasmodium falciparum	plasmepsin VIII, putative	0.0072	0.0236	1
Schistosoma mansoni	hypothetical protein	0.0044	0.0075	0.0075
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0072	0.0236	0.0328
Plasmodium falciparum	plasmepsin I	0.0072	0.0236	1
Echinococcus multilocularis	tissue type plasminogen activator	0.0044	0.0075	0.3183
Toxoplasma gondii	hypothetical protein	0.0085	0.0308	0.0476
Toxoplasma gondii	PAN domain-containing protein	0.0085	0.0308	0.0476
Plasmodium vivax	plasmepsin V, putative	0.0072	0.0236	1
Plasmodium vivax	aspartyl protease, putative	0.0072	0.0236	1
Onchocerca volvulus		0.0085	0.0308	0.6213
Plasmodium falciparum	plasmepsin VI	0.0072	0.0236	1
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0085	0.0308	0.0476
Plasmodium falciparum	plasmepsin III	0.0072	0.0236	1
Plasmodium falciparum	plasmepsin IV	0.0072	0.0236	1
Onchocerca volvulus		0.0072	0.0236	0.4755
Toxoplasma gondii	PAN domain-containing protein	0.0085	0.0308	0.0476
Brugia malayi	PAN domain containing protein	0.0085	0.0308	0.6213
Toxoplasma gondii	aspartyl protease ASP3	0.0072	0.0236	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0308	0.6213
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0072	0.0236	0.0236
Onchocerca volvulus		0.0118	0.0496	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0236	0.4755
Brugia malayi	PAN domain containing protein	0.0085	0.0308	0.6213
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0072	0.0236	0.0236
Onchocerca volvulus		0.0085	0.0308	0.6213
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0072	0.0236	0.0236
Toxoplasma gondii	PAN domain-containing protein	0.0904	0.4968	1
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0072	0.0236	0.4755
Brugia malayi	aspartic protease BmAsp-1, identical	0.0072	0.0236	0.4755
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0072	0.0236	0.0236
Trypanosoma cruzi	hypothetical protein, conserved	0.0044	0.0075	0.5
Brugia malayi	PAN domain containing protein	0.0085	0.0308	0.6213
Mycobacterium ulcerans	hypothetical protein	0.003	0	0.5
Toxoplasma gondii	PAN domain-containing protein	0.0085	0.0308	0.0476
Toxoplasma gondii	PAN domain-containing protein	0.0904	0.4968	1
Brugia malayi	aspartic protease BmAsp-2, identical	0.0072	0.0236	0.4755
Loa Loa (eye worm)	aspartyl protease 6	0.0072	0.0236	0.4755
Onchocerca volvulus		0.0085	0.0308	0.6213
Brugia malayi	PAN domain containing protein	0.0085	0.0308	0.6213
Brugia malayi	PAN domain containing protein	0.0085	0.0308	0.6213

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 99.37 %	Cytotoxicity against LPS-treated mouse BV2 cells assessed as cell viability at 20 uM relative to control	ChEMBL.	23707257

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: CHEMBL2398588

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 1764726