TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 328.445 | Formula: C21H28O3
H donors: 0 H acceptors: 1 LogP: 4.84 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCCC/C=C/C1=CC(=O)C[C@@H](C1)c1ccc(c(c1)OC)OC
InChi: 1S/C21H28O3/c1-4-5-6-7-8-9-16-12-18(14-19(22)13-16)17-10-11-20(23-2)21(15-17)24-3/h8-11,13,15,18H,4-7,12,14H2,1-3H3/b9-8+/t18-/m1/s1
InChiKey: UHZLAHGOWRHSLC-GFOMBABLSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	synuclein, alpha (non A4 component of amyloid precursor)	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

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
Schistosoma mansoni	glutamate receptor NMDA	0.0271	0.3652	0.905
Schistosoma mansoni	hypothetical protein	0.0055	0.0253	0.0627
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0042	0.0052	0.006
Schistosoma mansoni	metabotropic glutamate receptor	0.0087	0.0752	0.1863
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0087	0.0752	0.0703
Brugia malayi	Receptor family ligand binding region containing protein	0.0087	0.0752	0.087
Echinococcus multilocularis	nmda type glutamate receptor	0.0087	0.0752	0.0703
Brugia malayi	Glutamate receptor 2 precursor	0.0588	0.8639	1
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0752	0.087
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0289	0.1097
Schistosoma mansoni	ATP-binding cassette transporter	0.0184	0.2291	0.5677
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0184	0.2291	0.2251
Schistosoma mansoni	survival motor neuron protein	0.0055	0.0253	0.0627
Chlamydia trachomatis	glutamine binding protein	0.0433	0.6196	0.5
Schistosoma mansoni	protein kinase	0.0087	0.0752	0.1863
Brugia malayi	hypothetical protein	0.0043	0.0074	0.0085
Onchocerca volvulus		0.0087	0.0752	1
Loa Loa (eye worm)	endoprotease bli-4	0.0295	0.4035	0.4671
Echinococcus granulosus	glutamate receptor 2	0.0506	0.7345	0.7331
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0074	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0404	0.5739	0.6643
Echinococcus granulosus	glutamate receptor 1	0.0404	0.5739	0.5717
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0169	0.2046	0.2004
Entamoeba histolytica	hypothetical protein	0.0043	0.0074	0.0313
Schistosoma mansoni	furin-1 (S08 family)	0.0128	0.1411	0.3497
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0289	0.1097
Echinococcus multilocularis	nmda type glutamate receptor	0.0602	0.8851	0.8845
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0752	0.087
Entamoeba histolytica	hypothetical protein	0.0087	0.0752	1
Loa Loa (eye worm)	glutamate receptor 2	0.0184	0.2291	0.2652
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0042	0.0052	0.0129
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0433	0.6196	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0269	0.3619	0.3586
Brugia malayi	endoprotease bli-4 precursor	0.0295	0.4035	0.4671
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0289	0.1097
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0282	0.0326
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.007	0.0488	0.1208
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0289	0.1097
Loa Loa (eye worm)	proprotein convertase 2	0.007	0.0488	0.0564
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.018	0.2213	1
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0169	0.2046	0.2004
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0752	0.087
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0087	0.0752	0.087
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0087	0.0752	0.087
Echinococcus multilocularis	neuropeptides capa receptor	0.0409	0.5827	0.5805
Loa Loa (eye worm)	glutamate receptor 1	0.0588	0.8639	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0271	0.3652	0.3619
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0271	0.3652	0.3619
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0074	0.0183
Brugia malayi	celfurPC protein	0.0238	0.3137	0.3631
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0433	0.6196	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.007	0.0488	0.2016
Brugia malayi	Receptor family ligand binding region containing protein	0.0087	0.0752	0.087
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0169	0.2046	0.2004
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.018	0.2213	1
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0087	0.0752	0.087
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0057	0.0289	0.1097
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0289	0.1097
Trichomonas vaginalis	hypothetical protein	0.0057	0.0289	0.1097
Schistosoma mansoni	tyrosine kinase	0.0087	0.0752	0.1863
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0289	0.1097
Brugia malayi	Guanylyl cyclase protein 23	0.0087	0.0752	0.087
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0271	0.3652	0.3619
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0087	0.0752	0.087
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0087	0.0752	0.0703
Echinococcus granulosus	furin	0.0295	0.4035	0.4004
Giardia lamblia	High cysteine membrane protein Group 2	0.011	0.1117	1
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0087	0.0752	0.0703
Echinococcus granulosus	neuropeptides capa receptor	0.0409	0.5827	0.5805
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0271	0.3652	0.3619
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0752	0.087
Echinococcus granulosus	nmda type glutamate receptor	0.0602	0.8851	0.8845
Echinococcus multilocularis	Furin 1	0.007	0.0488	0.0438
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0289	0.1097
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0087	0.0752	0.087
Schistosoma mansoni	glutamate receptor AMPA	0.0184	0.2291	0.5677
Schistosoma mansoni	metabotropic glutamate receptor	0.0087	0.0752	0.1863
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0289	0.1097
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.007	0.0488	0.2016
Echinococcus multilocularis	glutamate receptor 4	0.0404	0.5739	0.5717
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.007	0.0488	0.2016
Trypanosoma cruzi	extracellular receptor, putative	0.0087	0.0752	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0271	0.3652	0.3619
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.0282	0.0326
Entamoeba histolytica	hypothetical protein	0.0043	0.0074	0.0313
Echinococcus multilocularis	survival motor neuron protein 1	0.0269	0.3619	0.3586
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0087	0.0752	0.087
Onchocerca volvulus		0.0087	0.0752	1
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0433	0.6196	0.5
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0087	0.0752	0.0703
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0433	0.6196	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.0282	0.0326
Brugia malayi	proprotein convertase 2	0.0186	0.2309	0.2673
Echinococcus multilocularis	NMDA receptor	0.0169	0.2046	0.2004
Schistosoma mansoni	hypothetical protein	0.0057	0.0289	0.0716
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0289	0.1097
Schistosoma mansoni	glutamate receptor kainate	0.0184	0.2291	0.5677
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0087	0.0752	0.0703
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0057	0.0289	0.1097
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0052	0.006
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.018	0.2213	0.2173
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0602	0.8851	0.8845
Loa Loa (eye worm)	hypothetical protein	0.0404	0.5739	0.6643
Echinococcus multilocularis	glutamate receptor 2	0.0588	0.8639	0.8632
Schistosoma mansoni	glutamate receptor AMPA	0.0184	0.2291	0.5677
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0752	0.087
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0573	0.8394	0.8385
Loa Loa (eye worm)	hypothetical protein	0.0269	0.3619	0.4189
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.018	0.2213	0.2173
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1212	0.1403
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0433	0.6196	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0289	0.1097
Entamoeba histolytica	hypothetical protein	0.0043	0.0074	0.0313
Echinococcus granulosus	glutamate receptor 4	0.0404	0.5739	0.5717
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0087	0.0752	0.087
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.007	0.0488	0.2016
Schistosoma mansoni	tyrosine kinase	0.0087	0.0752	0.1863
Brugia malayi	metabotropic glutamate receptor type 2	0.0087	0.0752	0.087
Brugia malayi	neuroendocrine convertase 1 precursor	0.0186	0.2309	0.2673
Schistosoma mansoni	hypothetical protein	0.0043	0.0074	0.0183
Schistosoma mansoni	glutamate receptor kainate	0.0184	0.2291	0.5677
Loa Loa (eye worm)	hypothetical protein	0.0295	0.4035	0.4671
Loa Loa (eye worm)	hypothetical protein	0.0404	0.5739	0.6643
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0042	0.0052	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0289	0.1097
Schistosoma mansoni	glutamate receptor kainate	0.0184	0.2291	0.5677
Loa Loa (eye worm)	glutamate receptor	0.0087	0.0752	0.087
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0573	0.8394	0.8385
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0074	0.0022
Echinococcus granulosus	Furin 1	0.007	0.0488	0.0438
Entamoeba histolytica	hypothetical protein	0.0043	0.0074	0.0313
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0295	0.4035	1
Echinococcus multilocularis	glutamate receptor 2	0.0506	0.7345	0.7331
Brugia malayi	Glutamate receptor 1 precursor	0.0588	0.8639	1
Echinococcus multilocularis	neuroendocrine convertase 2	0.0186	0.2309	0.2269
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0087	0.0752	0.0703
Leishmania major	extracellular receptor, putative	0.0087	0.0752	1
Echinococcus multilocularis		0.0238	0.3137	0.3101
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0169	0.2046	0.2004
Echinococcus granulosus	nmda type glutamate receptor	0.0087	0.0752	0.0703
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0752	0.087
Echinococcus multilocularis	tyrosine kinase	0.0087	0.0752	0.0703
Schistosoma mansoni	hypothetical protein	0.0169	0.2046	0.5069
Echinococcus granulosus	neuroendocrine convertase 2	0.0186	0.2309	0.2269
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0184	0.2291	0.2251
Schistosoma mansoni	glutamate receptor NMDA	0.0184	0.2291	0.5677
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0055	0.0253	0.0293
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0752	0.087
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0087	0.0752	0.0703
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0087	0.0752	0.087
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0271	0.3652	0.3619
Giardia lamblia	Furin precursor putative serine protease	0.0057	0.0289	0.2228
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.007	0.0488	0.2016
Brugia malayi	hypothetical protein	0.0269	0.3619	0.4189
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0087	0.0752	1
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0169	0.2046	0.2004
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0752	0.087
Brugia malayi	hypothetical protein	0.0087	0.0752	0.087
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0042	0.0052	0.0129
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0057	0.0289	0.1097
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.0282	0.0326
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0752	0.087
Echinococcus granulosus	receptor type guanylyl cyclase	0.0087	0.0752	0.0703
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.007	0.0488	0.2016
Echinococcus granulosus	tyrosine kinase	0.0087	0.0752	0.0703

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	16.5113 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	25.929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference
Potency (functional)	125.8925 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1555013

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 1401988