TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.471 | Formula: C19H34O4
H donors: 0 H acceptors: 1 LogP: 4.37 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)/C=C(/C=C/CC(CCC(C(OC)(C)C)OC)C)\C
InChi: 1S/C19H34O4/c1-8-23-18(20)14-16(3)11-9-10-15(2)12-13-17(21-6)19(4,5)22-7/h9,11,14-15,17H,8,10,12-13H2,1-7H3/b11-9+,16-14+
InChiKey: XTUMFTHYMVBWBB-RHYUXORRSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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 granulosus	ETS transcription factor Elf 2	0.0011	0.0038	0.0164
Schistosoma mansoni	gabp alpha	0.0073	0.0536	0.2272
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0357	0.1533
Mycobacterium tuberculosis	Possible arylsulfatase AtsD (aryl-sulfate sulphohydrolase) (arylsulphatase)	0.0009	0.0023	1
Loa Loa (eye worm)	IRE protein kinase	0.0084	0.0625	0.1863
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0015	0.0073	0.0767
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0014	0.0065	0.0229
Brugia malayi	Fli-1 protein	0.0221	0.1721	0.5207
Trypanosoma brucei	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0125	0.0952	0.5802
Mycobacterium tuberculosis	Possible arylsulfatase AtsA (aryl-sulfate sulphohydrolase) (arylsulphatase)	0.0009	0.0023	1
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0008	0.0015	0.0157
Trypanosoma brucei	cytochrome P450, putative	0.0017	0.0089	0.0542
Loa Loa (eye worm)	hypothetical protein	0.003	0.0194	0.0546
Schistosoma mansoni	orotidine 5'-phosphate decarboxylase	0.0125	0.0952	0.4038
Mycobacterium tuberculosis	Possible hydrolase	0.0009	0.0023	1
Loa Loa (eye worm)	DNA-binding protein D-ETS-3	0.0011	0.0038	0.0071
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0014	0.0065	0.0229
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0014	0.0065	0.0229
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0357	0.1513
Mycobacterium ulcerans	putative regulatory protein	0.004	0.0271	0.2733
Mycobacterium ulcerans	arylsulfatase AtsD	0.0009	0.0023	0.0089
Schistosoma mansoni	ets-related	0.0011	0.0038	0.0162
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0017	0.0089	0.079
Echinococcus granulosus	uridine 5' monophosphate synthase	0.0125	0.0952	0.4091
Echinococcus multilocularis	transfer RNA-Lys	0.004	0.0271	0.1165
Schistosoma mansoni	hypothetical protein	0.0008	0.0015	0.0063
Echinococcus multilocularis	ETS transcription factor Elf 1	0.0011	0.0038	0.0164
Echinococcus granulosus	protein C ets 2	0.0011	0.0038	0.0164
Brugia malayi	Pre-SET motif family protein	0.003	0.0194	0.0546
Echinococcus multilocularis	ETS domain containing protein Elk 1	0.0011	0.0038	0.0164
Entamoeba histolytica	hypothetical protein	0.004	0.0271	0.4332
Brugia malayi	Cytochrome P450 family protein	0.0017	0.0089	0.0226
Loa Loa (eye worm)	cytochrome P450 family protein	0.0029	0.0183	0.0513
Loa Loa (eye worm)	TKL/MLK/LZK protein kinase	0.0297	0.2328	0.7061
Trypanosoma brucei	RNA helicase, putative	0.0211	0.1642	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0185	0.0794
Trichomonas vaginalis	serine threonine-protein kinase, putative	0.0083	0.0618	0.324
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0028	0.0039
Echinococcus granulosus	ETS domain containing protein Elk 1	0.0011	0.0038	0.0164
Trichomonas vaginalis	adenylate cyclase, putative	0.0014	0.0065	0.0229
Loa Loa (eye worm)	cytochrome P450 family protein	0.0017	0.0089	0.0226
Echinococcus multilocularis	ewsr:fli fusion protein type	0.0011	0.0038	0.0164
Toxoplasma gondii	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase	0.0125	0.0952	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0271	0.1164
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0357	0.1044
Echinococcus granulosus	GA binding protein alpha chain	0.0073	0.0536	0.2302
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0008	0.0015	0.0157
Entamoeba histolytica	protein kinase, putative	0.0084	0.0625	1
Brugia malayi	hypothetical protein	0.004	0.0271	0.0781
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0015	0.0073	0.0767
Onchocerca volvulus		0.0238	0.1858	0.2043
Trichomonas vaginalis	guanylate cyclase, putative	0.0014	0.0065	0.0229
Mycobacterium ulcerans	hydrolase	0.0009	0.0023	0.0089
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0008	0.0015	0.0091
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0125	0.0952	1
Onchocerca volvulus		0.003	0.0194	0.019
Schistosoma mansoni	ets	0.0011	0.0038	0.0162
Mycobacterium ulcerans	arylsulfatase AtsB	0.0009	0.0023	0.0089
Leishmania major	cytochrome p450-like protein	0.0008	0.0015	0.0157
Leishmania major	protein kinase, putative	0.0015	0.0073	0.0767
Echinococcus multilocularis	protein C ets 2	0.0011	0.0038	0.0164
Onchocerca volvulus		0.0014	0.0065	0.0047
Trichomonas vaginalis	adenylate cyclase, type VII, putative	0.0014	0.0065	0.0229
Loa Loa (eye worm)	hypothetical protein	0.0296	0.2321	0.7037
Leishmania major	cytochrome p450-like protein	0.0017	0.0089	0.0934
Echinococcus granulosus	aryl hydrocarbon receptor	0.0014	0.0065	0.028
Plasmodium falciparum	orotidine 5'-phosphate decarboxylase	0.0125	0.0952	1
Echinococcus multilocularis	ETS transcription factor Elf 2	0.0011	0.0038	0.0164
Brugia malayi	Cytochrome P450 family protein	0.0017	0.0089	0.0226
Echinococcus multilocularis	ETS transcription factor Elf 2	0.0011	0.0038	0.0164
Schistosoma mansoni	polyomavirus enhancer activator 3 pea3	0.0011	0.0038	0.0162
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0166	0.1281	0.3864
Echinococcus granulosus	single minded 2	0.004	0.0271	0.1165
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0038	0.0071
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.0618	0.324
Schistosoma mansoni	hypothetical protein	0.004	0.0271	0.1149
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0008	0.0015	0.0157
Trypanosoma cruzi	cytochrome P450, putative	0.0017	0.0089	0.0934
Echinococcus granulosus	ETS transcription factor Elf 1	0.0011	0.0038	0.0164
Mycobacterium ulcerans	arylsulfatase AtsD	0.0009	0.0023	0.0089
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0271	0.1164
Brugia malayi	Ets-domain containing protein	0.0073	0.0536	0.159
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0023	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0023	0.0025
Echinococcus granulosus	ewsr:fli fusion protein type	0.0011	0.0038	0.0164
Plasmodium vivax	orotidine 5'-phosphate decarboxylase, putative	0.0125	0.0952	1
Leishmania major	protein kinase, putative	0.0015	0.0073	0.0767
Brugia malayi	Cytochrome P450 family protein	0.0029	0.0183	0.0513
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0065	0.0154
Loa Loa (eye worm)	fli-1 protein	0.0221	0.1721	0.5207
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0194	0.0832
Brugia malayi	hypothetical protein	0.018	0.1392	0.4204
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0194	0.0821
Trichomonas vaginalis	set domain proteins, putative	0.0238	0.1858	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0194	0.0832
Giardia lamblia	Hypothetical protein	0.0009	0.0023	0.5
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0008	0.0015	0.0157
Entamoeba histolytica	hypothetical protein	0.004	0.0271	0.4332
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0451	0.1332
Schistosoma mansoni	aryl hydrocarbon receptor	0.0054	0.0383	0.1622
Loa Loa (eye worm)	hypothetical protein	0.0321	0.2519	0.7642
Brugia malayi	transcription factor E74 isoform	0.0011	0.0038	0.0071
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0297	0.2328	1
Loa Loa (eye worm)	camk/mapkapk/mnk protein kinase	0.0417	0.3291	1
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0065	0.0229
Echinococcus multilocularis	ets variant gene 4	0.0011	0.0038	0.0164
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0297	0.2328	1
Trypanosoma cruzi	cytochrome P450, putative	0.0017	0.0089	0.0934
Echinococcus multilocularis	Aryl hydrocarbon receptor nuclear	0.0014	0.0065	0.028
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0014	0.0065	0.0229
Brugia malayi	Ets-domain containing protein	0.0011	0.0038	0.0071
Schistosoma mansoni	ets-related	0.0221	0.1721	0.7295
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0194	0.0821
Leishmania major	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative	0.0125	0.0952	1
Schistosoma mansoni	serine/threonine protein kinase	0.0301	0.2359	1
Entamoeba histolytica	protein kinase, putative	0.0084	0.0625	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0017	0.0089	0.0226
Schistosoma mansoni	single-minded	0.0054	0.0383	0.1622
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0008	0.0015	0.0157
Mycobacterium tuberculosis	Probable sulfatase	0.0009	0.0023	1
Mycobacterium ulcerans	orotidine 5'-phosphate decarboxylase	0.0125	0.0952	1
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0271	0.1149
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0038	0.0071
Brugia malayi	Ets-domain containing protein	0.0073	0.0536	0.159
Brugia malayi	hypothetical protein	0.0123	0.0938	0.2817
Brugia malayi	Protein kinase domain containing protein	0.0417	0.3291	1
Loa Loa (eye worm)	orotate phosphoribosyltransferase	0.0125	0.0952	0.2861
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0194	0.0821
Echinococcus granulosus	geminin	0.0187	0.1447	0.6216
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0194	0.2034
Brugia malayi	DNA-binding protein D-ETS-3	0.0011	0.0038	0.0071
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0209	0.1627	0.4919
Brugia malayi	Ribonuclease 2-5A family protein	0.0084	0.0625	0.1863
Entamoeba histolytica	hypothetical protein	0.004	0.0271	0.4332
Mycobacterium leprae	Possible regulatory protein	0.0014	0.0065	0.0537
Brugia malayi	hypoxia-induced factor 1	0.0166	0.1281	0.3864
Loa Loa (eye worm)	hypothetical protein	0.0296	0.2321	0.7037
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0065	0.0229
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0011	0.0038	0.0071
Schistosoma mansoni	hypothetical protein	0.0211	0.1642	0.6959
Echinococcus multilocularis		0.0008	0.0015	0.0064
Loa Loa (eye worm)	hypothetical protein	0.018	0.1392	0.4204
Echinococcus granulosus	serine:threonine protein kinase:endoribonuclease	0.0084	0.0625	0.2686
Loa Loa (eye worm)	ets-domain-containing protein	0.0011	0.0038	0.0071
Echinococcus multilocularis	ETS transcription factor Elf 5	0.0011	0.0038	0.0164
Leishmania major	cytochrome p450-like protein	0.0008	0.0015	0.0157
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0194	0.0832
Schistosoma mansoni	cytochrome P450	0.0008	0.0015	0.0063
Brugia malayi	hypothetical protein	0.0009	0.0023	0.0025
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0014	0.0065	0.5
Mycobacterium ulcerans	arylsulfatase, AslA	0.0009	0.0023	0.0089
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0014	0.0065	0.028
Brugia malayi	Protein kinase domain containing protein	0.0297	0.2328	0.7061
Trichomonas vaginalis	guanylate cyclase, putative	0.0014	0.0065	0.0229
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0014	0.0065	0.0685
Mycobacterium ulcerans	sulfatase	0.0009	0.0023	0.0089
Echinococcus granulosus	Aryl hydrocarbon receptor nuclear	0.0014	0.0065	0.028
Schistosoma mansoni	elf1	0.0011	0.0038	0.0162
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0357	0.1533
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0014	0.0065	0.0154
Echinococcus multilocularis	GA binding protein alpha chain	0.0073	0.0536	0.2302
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0357	0.1513
Brugia malayi	PAS domain containing protein	0.0054	0.0383	0.1122
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0357	0.1533
Loa Loa (eye worm)	D-ets-2 protein	0.0011	0.0038	0.0071
Echinococcus multilocularis	serine:threonine protein kinase:endoribonuclease	0.0084	0.0625	0.2686
Echinococcus granulosus	ETS transcription factor Elf 2	0.0011	0.0038	0.0164
Brugia malayi	Pre-SET motif family protein	0.0209	0.1627	0.4919
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0357	0.1044
Schistosoma mansoni	serine/threonine protein kinase	0.0084	0.0625	0.2651
Echinococcus multilocularis	geminin	0.0187	0.1447	0.6216
Schistosoma mansoni	hypothetical protein	0.0011	0.0038	0.0162
Onchocerca volvulus		0.1131	0.9001	1
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0073	0.0536	0.159
Echinococcus granulosus	ETS transcription factor Elf 5	0.0011	0.0038	0.0164
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0125	0.0952	1
Schistosoma mansoni	hypothetical protein	0.0187	0.1447	0.6136
Schistosoma mansoni	hypothetical protein	0.0187	0.1447	0.6136
Echinococcus multilocularis	uridine 5' monophosphate synthase	0.0125	0.0952	0.4091
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0357	0.1533
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0015	0.0073	0.0767
Brugia malayi	bHLH-PAS transcription factor	0.004	0.0271	0.0782
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0015	0.0073	0.0767
Brugia malayi	orotate phosphoribosyltransferase family protein	0.0125	0.0952	0.2861
Giardia lamblia	Hypothetical protein	0.0009	0.0023	0.5
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0125	0.0952	1
Onchocerca volvulus		0.004	0.0271	0.0276
Echinococcus granulosus	cytochrome P450 2K1	0.0008	0.0015	0.0064
Brugia malayi	Sulfatase family protein	0.0009	0.0023	0.0025
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0194	0.0821
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0014	0.0065	0.0685
Schistosoma mansoni	hypothetical protein	0.0011	0.0038	0.0162
Entamoeba histolytica	hypothetical protein	0.004	0.0271	0.4332
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0357	0.1513
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0065	0.0229
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0014	0.0065	0.0685
Loa Loa (eye worm)	CYP4Cod1	0.0017	0.0089	0.0226
Mycobacterium leprae	Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (OMPDCase) (OMPdecase)	0.0125	0.0952	1

Activities

Activity type	Activity value	Assay description	Source	Reference
logP (ADMET)	= 4.34	Partition coefficient (logP)	ChEMBL.	6492079
pI50 (functional)	< 1.51 mM	Tested for juvenile hormone mimetic activity in Aedes aegypti (yellow-fever mosquito) excluding from the analysis for activity against A. aegypti	ChEMBL.	6492079
pI50 (functional)	= 1.31 uM pupa-1	Juvenile hormone mimetic activity in Tenebrio molitor (yellow mealworm)	ChEMBL.	6492079

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: CHEMBL37816

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 51235