TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 367.438 | Formula: C22H25NO4
H donors: 1 H acceptors: 2 LogP: 3.13 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1O)CN1CCOCC1)/C=C/C(=O)c1cccc(c1)C
InChi: 1S/C22H25NO4/c1-16-4-3-5-18(14-16)20(24)8-6-17-7-9-21(26-2)22(25)19(17)15-23-10-12-27-13-11-23/h3-9,14,25H,10-13,15H2,1-2H3/b8-6+
InChiKey: BNSGNZWPFSWEAO-SOFGYWHQSA-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
Echinococcus multilocularis	nervana 2	0.0042	0.5837	0.8778
Trichomonas vaginalis	AGC family protein kinase	0.0069	1	1
Echinococcus granulosus	protein kinase C gamma type	0.0022	0.263	0.3526
Echinococcus granulosus	serine threonine protein kinase nrc	0.0043	0.5912	0.8902
Loa Loa (eye worm)	hypothetical protein	0.0022	0.263	0.2261
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0022	0.263	0.3526
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0022	0.263	0.2261
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0047	0.6583	0.6583
Brugia malayi	protein kinase C II.	0.0022	0.263	0.2261
Echinococcus granulosus	nervana 2	0.0042	0.5837	0.8778
Onchocerca volvulus		0.0008	0.0477	0.5
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0009	0.0595	0.0124
Onchocerca volvulus		0.0008	0.0477	0.5
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0042	0.5837	0.8778
Trichomonas vaginalis	AGC family protein kinase	0.0069	1	1
Echinococcus multilocularis	protein kinase c iota type	0.0022	0.263	0.3526
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.3301	0.1002
Trichomonas vaginalis	AGC family protein kinase	0.0069	1	1
Entamoeba histolytica	protein kinase, putative	0.0064	0.9329	0.9329
Trichomonas vaginalis	AGC family protein kinase	0.0022	0.263	0.0101
Giardia lamblia	Kinase, AGC PKA	0.0043	0.5912	0.5
Echinococcus granulosus	Protein kinase C brain isozyme	0.0022	0.263	0.3526
Echinococcus granulosus	serine:threonine protein kinase N2	0.0022	0.263	0.3526
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0043	0.5912	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0069	1	1
Onchocerca volvulus		0.0008	0.0477	0.5
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0022	0.263	0.2261
Trichomonas vaginalis	AGC family protein kinase	0.0022	0.263	0.0101
Trichomonas vaginalis	AGC family protein kinase	0.0022	0.263	0.0101
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0069	1	0.5
Schistosoma mansoni	vav2	0.0009	0.0595	0.0193
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0022	0.263	0.3526
Echinococcus multilocularis	Glutaredoxin protein 5	0.0042	0.5837	0.8778
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0047	0.6583	0.6583
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.263	0.3526
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0043	0.5912	0.8902
Schistosoma mansoni	atypical protein kinase C	0.0022	0.263	0.3526
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0064	0.9329	0.9296
Echinococcus multilocularis	protein kinase c epsilon type	0.0022	0.263	0.3526
Onchocerca volvulus		0.0008	0.0477	0.5
Onchocerca volvulus		0.0008	0.0477	0.5
Echinococcus granulosus	NDR protein kinase	0.0022	0.263	0.3526
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0069	1	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0022	0.263	0.3526
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0022	0.263	0.2261
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0042	0.5837	0.8778
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0009	0.0552	0.0123
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.263	0.3526
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0047	0.6583	1
Trypanosoma cruzi	Protein kinase B	0.0047	0.6583	1
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0595	0.0124
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0043	0.5912	0.8902
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0008	0.0477	0.0477
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0022	0.263	0.3526
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.263	0.3526
Brugia malayi	Hr1 repeat family protein	0.0022	0.263	0.2261
Brugia malayi	Protein kinase domain containing protein	0.0022	0.263	0.2261
Entamoeba histolytica	protein kinase, putative	0.0069	1	1
Onchocerca volvulus		0.0008	0.0477	0.5
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0022	0.263	0.2261
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0022	0.263	0.2261
Schistosoma mansoni	serine/threonine-protein kinase	0.0047	0.6583	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0022	0.263	0.3526
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.263	0.3526
Trichomonas vaginalis	AGC family protein kinase	0.0069	1	1
Echinococcus granulosus	serine/threonine protein kinase	0.0047	0.6583	1
Trichomonas vaginalis	AGC family protein kinase	0.0069	1	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0047	0.6583	1
Entamoeba histolytica	protein kinase 2, putative	0.0043	0.5912	0.5912
Echinococcus granulosus	nervana 2	0.0042	0.5837	0.8778
Echinococcus granulosus	Glutaredoxin protein 5	0.0042	0.5837	0.8778
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0022	0.263	0.3526
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.263	0.3526
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0022	0.263	0.2261
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.263	0.3526
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0043	0.5912	0.5
Brugia malayi	p70 ribosomal S6 kinase beta	0.0064	0.9329	0.9296
Brugia malayi	Protein kinase domain containing protein	0.0022	0.263	0.2261
Echinococcus granulosus	protein kinase c iota type	0.0022	0.263	0.3526
Echinococcus granulosus	protein kinase c epsilon type	0.0022	0.263	0.3526
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0022	0.263	0.3526
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0022	0.263	0.3526
Toxoplasma gondii	AGC kinase	0.0064	0.9329	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.263	0.3526
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0022	0.263	0.3526
Echinococcus multilocularis	rac serine:threonine kinase	0.0047	0.6583	1
Echinococcus multilocularis	serine threonine protein kinase	0.0022	0.263	0.3526
Echinococcus multilocularis	nervana 2	0.0042	0.5837	0.8778
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0595	0.0124
Schistosoma mansoni	serine/threonine kinase	0.0022	0.263	0.3526
Entamoeba histolytica	protein kinase, putative	0.0022	0.263	0.263
Entamoeba histolytica	protein kinase, putative	0.0069	1	1
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0022	0.263	0.3526
Trichomonas vaginalis	AGC family protein kinase	0.0069	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.42 ug ml-1	Cytotoxicity against human MCF7 cells after 3 days by SRB assay	ChEMBL.	18602831
EC50 (functional)	= 0.6 ug ml-1	Cytotoxicity against vinblastine-resistant human KB cells after 3 days by SRB assay	ChEMBL.	18602831
EC50 (functional)	= 0.66 ug ml-1	Cytotoxicity against human PC3 cells after 3 days by SRB assay	ChEMBL.	18602831
EC50 (functional)	= 1.12 ug ml-1	Cytotoxicity against human KB cells after 3 days by SRB assay	ChEMBL.	18602831

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: CHEMBL476128

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 980497