TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 244.286 | Formula: C15H16O3
H donors: 1 H acceptors: 2 LogP: 4 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(COc1ccc2c(c1C(=O)O)cccc2)C
InChi: 1S/C15H16O3/c1-10(2)9-18-13-8-7-11-5-3-4-6-12(11)14(13)15(16)17/h3-8,10H,9H2,1-2H3,(H,16,17)
InChiKey: GUONHEUNMZALGP-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
Entamoeba histolytica	protein kinase, putative	0.2461	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0887	0.3378	0.3378
Trichomonas vaginalis	AGC family protein kinase	0.0821	0.3099	0.3099
Echinococcus granulosus	serine/threonine protein kinase	0.1658	0.6622	1
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.1592	0.6343	1
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0821	0.3099	0.4343
Schistosoma mansoni	serine/threonine protein kinase	0.0821	0.3099	0.4343
Trichomonas vaginalis	AGC family protein kinase	0.2461	1	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.1592	0.6343	0.9552
Echinococcus granulosus	Protein kinase C brain isozyme	0.0821	0.3099	0.4343
Schistosoma mansoni	serine/threonine-protein kinase	0.1658	0.6622	1
Entamoeba histolytica	protein kinase 2, putative	0.1592	0.6343	0.6343
Leishmania major	serine/threonine-protein kinase a, putative	0.0084	0	0.5
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0821	0.3099	0.4343
Schistosoma mansoni	serine/threonine protein kinase	0.0821	0.3099	0.4343
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.1658	0.6622	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.1592	0.6343	0.9578
Giardia lamblia	Kinase, AGC PKA	0.1592	0.6343	0.5
Echinococcus multilocularis	Glutaredoxin protein 5	0.1574	0.6268	0.9432
Entamoeba histolytica	PH domain containing protein kinase, putative	0.1658	0.6622	0.6622
Echinococcus multilocularis	protein kinase c iota type	0.0821	0.3099	0.4343
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.2394	0.9721	0.9595
Schistosoma mansoni	serine/threonine protein kinase	0.0821	0.3099	0.4343
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0821	0.3099	0.4343
Echinococcus granulosus	nervana 2	0.1574	0.6268	0.9432
Brugia malayi	p70 ribosomal S6 kinase beta	0.2394	0.9721	0.9595
Trichomonas vaginalis	AGC family protein kinase	0.2461	1	1
Trypanosoma cruzi	Protein kinase B	0.1658	0.6622	1
Trichomonas vaginalis	AGC family protein kinase	0.0821	0.3099	0.3099
Echinococcus multilocularis	nervana 2	0.1574	0.6268	0.9432
Schistosoma mansoni	atypical protein kinase C	0.0821	0.3099	0.4343
Trichomonas vaginalis	AGC family protein kinase	0.2461	1	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.2461	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0821	0.3099	0.4343
Entamoeba histolytica	protein kinase, putative	0.2461	1	1
Leishmania major	folate/biopterin transporter, putative	0.0084	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0821	0.3099	0.4343
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.1574	0.6268	0.9432
Echinococcus multilocularis	serine threonine protein kinase	0.0821	0.3099	0.4343
Entamoeba histolytica	protein kinase, putative	0.2394	0.9721	0.9721
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.1592	0.6343	1
Leishmania major	protein kinase, putative	0.0084	0	0.5
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0821	0.3099	0.4343
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.1592	0.6343	0.9552
Trichomonas vaginalis	AGC family protein kinase	0.2461	1	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0821	0.3099	0.4343
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.085	0.3223	0.4543
Echinococcus granulosus	protein kinase c epsilon type	0.0821	0.3099	0.4343
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0821	0.3099	0.4343
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0821	0.3099	0.4343
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0821	0.3099	0.4343
Toxoplasma gondii	AGC kinase	0.2394	0.9721	1
Echinococcus granulosus	serine threonine protein kinase nrc	0.1592	0.6343	0.9552
Echinococcus granulosus	protein kinase C gamma type	0.0821	0.3099	0.4343
Schistosoma mansoni	serine/threonine protein kinase	0.0821	0.3099	0.4343
Trichomonas vaginalis	AGC family protein kinase	0.0821	0.3099	0.3099
Echinococcus granulosus	serine:threonine protein kinase N2	0.0821	0.3099	0.4343
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0821	0.3099	0.4343
Trypanosoma brucei	rac serine-threonine kinase, putative	0.2461	1	1
Echinococcus granulosus	nervana 2	0.1574	0.6268	0.9432
Echinococcus multilocularis	nervana 2	0.1574	0.6268	0.9432
Entamoeba histolytica	PH domain containing protein kinase, putative	0.1658	0.6622	0.6622
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0821	0.3099	0.4343
Echinococcus granulosus	protein kinase c iota type	0.0821	0.3099	0.4343
Echinococcus granulosus	NDR protein kinase	0.0821	0.3099	0.4343
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0821	0.3099	0.4343
Trichomonas vaginalis	AGC family protein kinase	0.2461	1	1
Trichomonas vaginalis	AGC family protein kinase	0.2461	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0241	0.0661	0.5
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0803	0.3024	0.3024
Echinococcus multilocularis	rac serine:threonine kinase	0.1658	0.6622	1
Trichomonas vaginalis	AGC family protein kinase	0.2461	1	1
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0084	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0821	0.3099	0.4343
Leishmania major	protein kinase, putative	0.0084	0	0.5
Schistosoma mansoni	serine/threonine-protein kinase	0.1658	0.6622	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.1574	0.6268	0.9432
Schistosoma mansoni	serine/threonine kinase	0.0821	0.3099	0.4343
Entamoeba histolytica	protein kinase, putative	0.0821	0.3099	0.3099
Echinococcus granulosus	Glutaredoxin protein 5	0.1574	0.6268	0.9432
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0084	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 0 %	Inhibition of bovine xanthine oxidase assessed as uric acid formation using xanthine as substrate at 100 uM after 30 mins by spectrophotometric analysis	ChEMBL.	22483591

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: CHEMBL2022885

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1639131