TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 354.396 | Formula: C21H22O5
H donors: 2 H acceptors: 3 LogP: 3.48 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2OC(C)(C)C=Cc2cc1C(=O)[C@H](Cc1ccc(cc1)O)O
InChi: 1S/C21H22O5/c1-21(2)9-8-14-11-16(19(25-3)12-18(14)26-21)20(24)17(23)10-13-4-6-15(22)7-5-13/h4-9,11-12,17,22-23H,10H2,1-3H3/t17-/m0/s1
InChiKey: CSJQGXKXWYTHHQ-KRWDZBQOSA-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)	metabotropic GABA-B receptor subtype 2	0.0122	0.1487	0.1427
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0062	0.0277	1
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0546	1	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0223	0.3505	0.3862
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0452	0.0385
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.01	0.1036	0.1087
Loa Loa (eye worm)	glutamate receptor	0.0446	0.7982	0.7968
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0108	0.1199	0.1137
Schistosoma mansoni	serine/threonine protein kinase	0.0062	0.0277	0.0233
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.0277	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.0277	0.5
Echinococcus multilocularis	tyrosine kinase	0.0052	0.007	0.007
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0056	0.0163	0.0163
Schistosoma mansoni	glutamate receptor NMDA	0.0108	0.1199	0.1269
Echinococcus multilocularis	glutamate receptor 4	0.0095	0.0936	0.0936
Echinococcus granulosus	glutamate receptor 2	0.0182	0.2682	0.2631
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1006	0.0943
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0936	0.0872
Brugia malayi	hypothetical protein	0.009	0.0845	0.098
Schistosoma mansoni	ATP-binding cassette transporter	0.0056	0.0163	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0122	0.1487	0.1427
Echinococcus granulosus	GPCR family 3 C terminal	0.0071	0.0452	0.0385
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0052	0.007	0.007
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0108	0.1199	0.1199
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0446	0.7982	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0062	0.0277	0.0277
Echinococcus multilocularis	nmda type glutamate receptor	0.0052	0.007	0.007
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0116	0.1353	0.1353
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0062	0.0277	1
Echinococcus multilocularis	glutamate receptor 2	0.0182	0.2682	0.2682
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0071	0.0001
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0071	0.0452	0.0483
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0116	0.1353	0.1293
Echinococcus granulosus	mitogen activated protein kinase	0.0062	0.0277	0.0209
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0236	0.3761	0.5
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0062	0.0277	1
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0071	0.0452	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0098	0.1006	0.1183
Echinococcus granulosus	mitogen activated protein kinase 3	0.0062	0.0277	0.0209
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0122	0.1487	0.1427
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0375	0.6564	0.654
Schistosoma mansoni	glutamate receptor AMPA	0.0056	0.0163	0.0105
Brugia malayi	jmjC domain containing protein	0.0071	0.0468	0.0504
Schistosoma mansoni	jumonji domain containing protein	0.0071	0.0468	0.0448
Echinococcus multilocularis	Niemann Pick C1 protein	0.014	0.1852	0.1852
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0495	0.8965	1
Brugia malayi	Glutamate receptor 2 precursor	0.0151	0.2065	0.2521
Brugia malayi	metabotropic glutamate receptor type 2	0.0223	0.3505	0.4342
Loa Loa (eye worm)	glutamate receptor	0.0171	0.247	0.2417
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0071	0.0468	0.0448
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0936	0.0872
Echinococcus granulosus	glutamate receptor 2	0.0203	0.31	0.3051
Echinococcus granulosus	glutamate receptor 1	0.0095	0.0936	0.0872
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0375	0.6564	0.6564
Giardia lamblia	Kinase, CMGC MAPK	0.0062	0.0277	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.0098	0.1006	0.1006
Echinococcus granulosus	glutamate receptor 4	0.0095	0.0936	0.0872
Echinococcus granulosus	lysine specific demethylase 5A	0.0071	0.0468	0.0402
Schistosoma mansoni	glutamate receptor NMDA	0.0056	0.0163	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0936	0.0872
Loa Loa (eye worm)	jmjC domain-containing protein	0.0071	0.0468	0.0402
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0062	0.0277	0.5
Echinococcus granulosus	Niemann Pick C1 protein	0.014	0.1852	0.1795
Brugia malayi	Glutamate receptor 1 precursor	0.0151	0.2065	0.2521
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.0277	0.5
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0052	0.007	0.007
Loa Loa (eye worm)	glutamate receptor 1	0.0151	0.2065	0.2009
Brugia malayi	MAP kinase sur-1	0.0062	0.0277	0.0262
Loa Loa (eye worm)	glutamate receptor 2	0.0056	0.0163	0.0094
Schistosoma mansoni	glutamate receptor kainate	0.0056	0.0163	0.0105
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0062	0.0277	0.0277
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0108	0.1199	0.1137
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0071	0.0468	0.0402
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0098	0.1006	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0375	0.6564	0.7302
Brugia malayi	jmjC domain containing protein	0.0071	0.0468	0.0504
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.0277	0.5
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0062	0.0277	0.0209
Echinococcus multilocularis	glutamate receptor 2	0.0203	0.31	0.31
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0071	0.0468	0.0448
Loa Loa (eye worm)	hypothetical protein	0.0546	1	1
Schistosoma mansoni	glutamate receptor AMPA	0.0056	0.0163	0.0105
Schistosoma mansoni	eyes absent homolog	0.009	0.0845	0.0872
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0394	0.6947	0.8691
Schistosoma mansoni	hypothetical protein	0.0071	0.0452	0.043
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0108	0.1199	0.1199
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0062	0.0277	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0056	0.0163	0.0094
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0062	0.0277	1
Loa Loa (eye worm)	hypothetical protein	0.009	0.0845	0.0781
Echinococcus multilocularis	glutamate receptor 2	0.0151	0.2065	0.2065
Echinococcus multilocularis	expressed conserved protein	0.0092	0.0886	0.0886
Trypanosoma brucei	protein kinase, putative	0.0062	0.0277	0.5
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0203	0.31	0.31
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0071	0.0452	0.0452
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0062	0.0277	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0062	0.0277	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0071	0.0468	0.0468
Schistosoma mansoni	glutamate receptor kainate	0.0056	0.0163	0.0105
Loa Loa (eye worm)	hypothetical protein	0.009	0.0845	0.0781
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0203	0.31	0.3051
Brugia malayi	Receptor family ligand binding region containing protein	0.0122	0.1487	0.1792
Onchocerca volvulus	Poor gastrulation protein homolog	0.0071	0.0452	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0098	0.1006	0.0943
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0071	0.0468	0.0468
Schistosoma mansoni	glutamate receptor kainate	0.0056	0.0163	0.0105
Echinococcus granulosus	expressed conserved protein	0.0092	0.0886	0.0823
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0108	0.1199	0.1137
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0108	0.1199	0.1199

Activities

No activities found for this compound.

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: CHEMBL560626

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 1052125