TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.472 | Formula: C22H30O2
H donors: 0 H acceptors: 1 LogP: 7.06 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCC(=O)Oc1ccc(cc1)/C=C/[C@@](CCC=C(C)C)(C=C)C
InChi: 1S/C22H30O2/c1-6-9-21(23)24-20-13-11-19(12-14-20)15-17-22(5,7-2)16-8-10-18(3)4/h7,10-15,17H,2,6,8-9,16H2,1,3-5H3/b17-15+/t22-/m1/s1
InChiKey: AUPFDLBOQGWFJU-XEPMYJLFSA-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
Toxoplasma gondii	RNA-directed DNA polymerase	0.0261	0.0984	1
Schistosoma mansoni	hypothetical protein	0.0103	0.0276	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0084	0.0191	0.693
Loa Loa (eye worm)	TWK-28 protein	0.0084	0.0191	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0411	0.1663	0.2047
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.0084	0.0191	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0411	0.1663	0.2047
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Treponema pallidum	hypothetical protein	0.0042	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0058	0.0071
Onchocerca volvulus		0.0084	0.0191	0.0465
Schistosoma mansoni	twik family of potassium channels-related	0.0084	0.0191	0.0235
Echinococcus granulosus	twik family of potassium channels	0.0084	0.0191	0.0191
Schistosoma mansoni	hypothetical protein	0.0532	0.2204	0.2714
Plasmodium falciparum	potassium channel	0.0084	0.0191	0.1942
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0084	0.0191	0.693
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0103	0.0276	0.0276
Mycobacterium ulcerans	ion transport protein	0.0084	0.0191	0.5
Schistosoma mansoni	hypothetical protein	0.0084	0.0191	0.0235
Loa Loa (eye worm)	sugar transporter	0.0103	0.0276	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 45	0.0084	0.0191	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0456	0.1862	0.2293
Echinococcus granulosus	potassium channel subfamily K 8	0.0084	0.0191	0.0191
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0084	0.0191	0.693
Leishmania major	telomerase reverse transcriptase, putative	0.0261	0.0984	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0103	0.0276	0.0276
Echinococcus multilocularis	General substrate transporter	0.0089	0.021	0.021
Echinococcus multilocularis	twik family of potassium channels	0.0084	0.0191	0.0191
Schistosoma mansoni	serine-rich repeat protein	0.0532	0.2204	0.2714
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.1029	0.4445	0.4445
Plasmodium falciparum	hexose transporter	0.0103	0.0276	0.2802
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Onchocerca volvulus		0.0084	0.0191	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0045	0.0012	0.004
Schistosoma mansoni	twik family of potassium channels-related	0.0084	0.0191	0.0235
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0261	0.0984	1
Echinococcus multilocularis	serotonin receptor	0.0411	0.1663	0.1663
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 19. C. elegans unc-58 ortholog	0.0084	0.0191	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Schistosoma mansoni	calcium-activated potassium channel	0.0084	0.0191	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Onchocerca volvulus		0.0084	0.0191	0.0465
Schistosoma mansoni	calcium-activated potassium channel	0.0084	0.0191	0.0235
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.2263	1	1
Echinococcus granulosus	potassium channel subfamily K 8	0.0084	0.0191	0.0191
Toxoplasma gondii	facilitative glucose transporter GT1	0.0103	0.0276	0.2802
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.0084	0.0191	0.0651
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 21	0.0084	0.0191	0.0651
Brugia malayi	hypothetical protein	0.0084	0.0191	0.0651
Echinococcus granulosus	voltage dependent calcium channel subunit	0.1029	0.4445	0.4445
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39B	0.0084	0.0191	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Loa Loa (eye worm)	hypothetical protein	0.1846	0.8123	1
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0103	0.0276	0.0276
Echinococcus multilocularis	small conductance calcium activated potassium	0.1846	0.8123	0.8123
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Echinococcus granulosus	TWiK family of potassium channels protein 7	0.0084	0.0191	0.0191
Trichomonas vaginalis	conserved hypothetical protein	0.0103	0.0276	1
Schistosoma mansoni	amine GPCR	0.106	0.4584	0.5643
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0261	0.0984	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0103	0.0276	0.0276
Schistosoma mansoni	twik family of potassium channels-related	0.0084	0.0191	0.0235
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 17	0.0084	0.0191	0.0651
Onchocerca volvulus		0.0084	0.0191	0.0465
Brugia malayi	Cache domain containing protein	0.0456	0.1862	0.6351
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Toxoplasma gondii	ion channel protein	0.0084	0.0191	0.1942
Brugia malayi	hypothetical protein	0.0084	0.0191	0.0651
Echinococcus multilocularis	serotonin receptor	0.0411	0.1663	0.1663
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0084	0.0191	0.693
Loa Loa (eye worm)	hypothetical protein	0.0411	0.1663	0.2047
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 28	0.0084	0.0191	0.0651
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.0084	0.0191	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0103	0.0276	0.0276
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0103	0.0276	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0869	0.3721	0.4581
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog	0.0084	0.0191	0.0651
Echinococcus granulosus	small conductance calcium activated potassium	0.1846	0.8123	0.8123
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0261	0.0984	1
Plasmodium falciparum	telomerase reverse transcriptase	0.0261	0.0984	1
Echinococcus granulosus	twik family of potassium channels	0.0084	0.0191	0.0191
Echinococcus granulosus	Two pore potassium channel protein sup 9	0.0084	0.0191	0.0191
Echinococcus multilocularis	calcium activated potassium channel variant	0.0084	0.0191	0.0191
Mycobacterium ulcerans	transmembrane cation transporter	0.0084	0.0191	0.5
Schistosoma mansoni	twik family of potassium channels-related	0.0084	0.0191	0.0235
Schistosoma mansoni	hypothetical protein	0.1846	0.8123	1
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.0084	0.0191	0.0235
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.0084	0.0191	0.0235
Echinococcus multilocularis	potassium channel subfamily K 8	0.0084	0.0191	0.0191
Echinococcus granulosus	potassium channel subfamily K	0.0084	0.0191	0.0191
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.0084	0.0191	0.0651
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0051	0.0039	0.0048
Loa Loa (eye worm)	glutamate receptor	0.0045	0.0012	0.0014
Schistosoma mansoni	twik family of potassium channels-related	0.0084	0.0191	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Trypanosoma brucei	telomerase reverse transcriptase	0.0261	0.0984	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 12	0.0084	0.0191	0.0651
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0055	0.0058	0.0058
Echinococcus multilocularis	twik family of potassium channels	0.0084	0.0191	0.0191
Plasmodium vivax	potassium channel, putative	0.0084	0.0191	0.1942
Echinococcus multilocularis	potassium channel subfamily K 8	0.0084	0.0191	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Schistosoma mansoni	glucose transport protein	0.0103	0.0276	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0084	0.0191	0.693
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0987	0.4256	0.5239
Giardia lamblia	Telomerase catalytic subunit	0.0261	0.0984	1
Onchocerca volvulus		0.0084	0.0191	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 13	0.0084	0.0191	0.0651
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0103	0.0276	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Schistosoma mansoni	calcium-activated potassium channel	0.1648	0.723	0.8901
Loa Loa (eye worm)	hypothetical protein	0.0779	0.332	0.4087
Loa Loa (eye worm)	uncoordinated protein 58	0.0084	0.0191	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Plasmodium vivax	hexose transporter	0.0103	0.0276	0.2802
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 24	0.0084	0.0191	0.0651
Loa Loa (eye worm)	S-phase kinase-associated protein 1A	0.0084	0.0191	0.0235
Onchocerca volvulus		0.0084	0.0191	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 35	0.0084	0.0191	0.0651
Onchocerca volvulus	Telomerase reverse transcriptase homolog	0.0954	0.4105	1
Schistosoma mansoni	glucose transport protein	0.0103	0.0276	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0324	0.0398
Brugia malayi	Twik (KCNK-like) family of potasium channels, alpha subunit 40	0.0084	0.0191	0.0651
Echinococcus granulosus	biogenic amine 5HT receptor	0.0411	0.1663	0.1663
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Schistosoma mansoni	calcium-activated potassium channel	0.1846	0.8123	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0103	0.0276	0.0276
Schistosoma mansoni	twik family of potassium channels-related	0.0084	0.0191	0.0235
Echinococcus multilocularis	Two pore potassium channel protein sup 9	0.0084	0.0191	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Schistosoma mansoni	glucose transport protein	0.0103	0.0276	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Echinococcus multilocularis	TWiK family of potassium channels protein 7	0.0084	0.0191	0.0191
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39A	0.0084	0.0191	0.0651
Schistosoma mansoni	twik family of potassium channels-related	0.0084	0.0191	0.0235
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 7	0.0084	0.0191	0.0651
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 5	0.0084	0.0191	0.0651
Echinococcus granulosus	calcium activated potassium channel variant	0.0084	0.0191	0.0191
Plasmodium falciparum	potassium channel	0.0084	0.0191	0.1942
Onchocerca volvulus		0.0084	0.0191	0.0465
Treponema pallidum	76K protein	0.0042	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0191	0.0235
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0055	0.0058	0.0058
Onchocerca volvulus		0.0084	0.0191	0.0465
Echinococcus granulosus	General substrate transporter	0.0089	0.021	0.021
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0498	0.2052	0.2526
Toxoplasma gondii	ion channel protein	0.0084	0.0191	0.1942
Plasmodium vivax	potassium channel, putative	0.0084	0.0191	0.1942
Schistosoma mansoni	twik family of potassium channels-related	0.0084	0.0191	0.0235
Brugia malayi	Sugar transporter family protein	0.0103	0.0276	0.094
Echinococcus multilocularis	potassium channel subfamily K	0.0084	0.0191	0.0191
Loa Loa (eye worm)	TWK-7 protein	0.0084	0.0191	0.0235
Brugia malayi	Telomerase reverse transcriptase	0.0693	0.2932	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (functional)	= 20 %	Growth inhibition of human MCF7 cells at 50 uM after 48 hrs by sulpharhodamine B assay	ChEMBL.	22245048
GI (functional)	= 36 %	Growth inhibition of human HeLa cells at 50 uM after 48 hrs by sulpharhodamine B assay	ChEMBL.	22245048
GI (functional)	= 38 %	Growth inhibition of human PC3 cells at 50 uM after 48 hrs by sulpharhodamine B assay	ChEMBL.	22245048
GI (functional)	= 41 %	Growth inhibition of human OVCAR5 cells at 50 uM after 48 hrs by sulpharhodamine B assay	ChEMBL.	22245048
GI (functional)	= 50 %	Growth inhibition of human A549 cells at 50 uM after 48 hrs by sulpharhodamine B assay	ChEMBL.	22245048
GI (functional)	= 54 %	Growth inhibition of human IMR32 cells at 50 uM after 48 hrs by sulpharhodamine B assay	ChEMBL.	22245048
GI (functional)	= 54 %	Growth inhibition of human THP1 cells at 50 uM after 48 hrs by sulpharhodamine B assay	ChEMBL.	22245048

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: CHEMBL1946500

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 1568576