TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 340.497 | Formula: C20H36O4
H donors: 0 H acceptors: 1 LogP: 4.8 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: COC(C(OC)(C)C)CCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C
InChi: 1S/C20H36O4/c1-15(2)24-19(21)14-17(4)11-9-10-16(3)12-13-18(22-7)20(5,6)23-8/h9,11,14-16,18H,10,12-13H2,1-8H3/b11-9+,17-14+
InChiKey: NVJJVVJFVDCEDS-XILAHJMDSA-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
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0008	0.0015	0.0157
Entamoeba histolytica	hypothetical protein	0.004	0.0271	0.4332
Giardia lamblia	Hypothetical protein	0.0009	0.0023	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0194	0.0832
Trichomonas vaginalis	set domain proteins, putative	0.0238	0.1858	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0194	0.0821
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0451	0.1332
Leishmania major	protein kinase, putative	0.0015	0.0073	0.0767
Plasmodium vivax	orotidine 5'-phosphate decarboxylase, putative	0.0125	0.0952	1
Brugia malayi	hypothetical protein	0.018	0.1392	0.4204
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0194	0.0832
Loa Loa (eye worm)	fli-1 protein	0.0221	0.1721	0.5207
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0065	0.0154
Brugia malayi	Cytochrome P450 family protein	0.0029	0.0183	0.0513
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0271	0.1164
Echinococcus granulosus	ewsr:fli fusion protein type	0.0011	0.0038	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0023	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0023	0.0025
Brugia malayi	Ets-domain containing protein	0.0073	0.0536	0.159
Echinococcus granulosus	ETS transcription factor Elf 1	0.0011	0.0038	0.0164
Trypanosoma cruzi	cytochrome P450, putative	0.0017	0.0089	0.0934
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0008	0.0015	0.0157
Mycobacterium ulcerans	arylsulfatase AtsD	0.0009	0.0023	0.0089
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
Plasmodium falciparum	orotidine 5'-phosphate decarboxylase	0.0125	0.0952	1
Echinococcus multilocularis	ETS transcription factor Elf 2	0.0011	0.0038	0.0164
Echinococcus granulosus	aryl hydrocarbon receptor	0.0014	0.0065	0.028
Schistosoma mansoni	hypothetical protein	0.004	0.0271	0.1149
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.0618	0.324
Echinococcus granulosus	single minded 2	0.004	0.0271	0.1165
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0166	0.1281	0.3864
Schistosoma mansoni	polyomavirus enhancer activator 3 pea3	0.0011	0.0038	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0038	0.0071
Leishmania major	protein kinase, putative	0.0015	0.0073	0.0767
Leishmania major	cytochrome p450-like protein	0.0008	0.0015	0.0157
Mycobacterium ulcerans	arylsulfatase AtsB	0.0009	0.0023	0.0089
Leishmania major	cytochrome p450-like protein	0.0017	0.0089	0.0934
Loa Loa (eye worm)	hypothetical protein	0.0296	0.2321	0.7037
Trichomonas vaginalis	adenylate cyclase, type VII, putative	0.0014	0.0065	0.0229
Echinococcus multilocularis	protein C ets 2	0.0011	0.0038	0.0164
Onchocerca volvulus		0.0014	0.0065	0.0047
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0008	0.0015	0.0091
Mycobacterium ulcerans	hydrolase	0.0009	0.0023	0.0089
Onchocerca volvulus		0.0238	0.1858	0.2043
Trichomonas vaginalis	guanylate cyclase, putative	0.0014	0.0065	0.0229
Schistosoma mansoni	ets	0.0011	0.0038	0.0162
Onchocerca volvulus		0.003	0.0194	0.019
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0125	0.0952	1
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0015	0.0073	0.0767
Brugia malayi	hypothetical protein	0.004	0.0271	0.0781
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0271	0.1164
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
Loa Loa (eye worm)	cytochrome P450 family protein	0.0017	0.0089	0.0226
Trichomonas vaginalis	adenylate cyclase, putative	0.0014	0.0065	0.0229
Entamoeba histolytica	protein kinase, putative	0.0084	0.0625	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0008	0.0015	0.0157
Echinococcus granulosus	GA binding protein alpha chain	0.0073	0.0536	0.2302
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0357	0.1044
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0185	0.0794
Trypanosoma brucei	RNA helicase, putative	0.0211	0.1642	1
Loa Loa (eye worm)	TKL/MLK/LZK protein kinase	0.0297	0.2328	0.7061
Loa Loa (eye worm)	cytochrome P450 family protein	0.0029	0.0183	0.0513
Echinococcus granulosus	ETS domain containing protein Elk 1	0.0011	0.0038	0.0164
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
Entamoeba histolytica	hypothetical protein	0.004	0.0271	0.4332
Brugia malayi	Cytochrome P450 family protein	0.0017	0.0089	0.0226
Echinococcus multilocularis	ETS domain containing protein Elk 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
Schistosoma mansoni	hypothetical protein	0.0008	0.0015	0.0063
Echinococcus multilocularis	transfer RNA-Lys	0.004	0.0271	0.1165
Echinococcus granulosus	uridine 5' monophosphate synthase	0.0125	0.0952	0.4091
Echinococcus multilocularis	ETS transcription factor Elf 1	0.0011	0.0038	0.0164
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0357	0.1513
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0014	0.0065	0.0229
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0014	0.0065	0.0229
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0017	0.0089	0.079
Schistosoma mansoni	ets-related	0.0011	0.0038	0.0162
Mycobacterium ulcerans	arylsulfatase AtsD	0.0009	0.0023	0.0089
Mycobacterium ulcerans	putative regulatory protein	0.004	0.0271	0.2733
Loa Loa (eye worm)	hypothetical protein	0.003	0.0194	0.0546
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
Schistosoma mansoni	orotidine 5'-phosphate decarboxylase	0.0125	0.0952	0.4038
Brugia malayi	Fli-1 protein	0.0221	0.1721	0.5207
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0014	0.0065	0.0229
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0015	0.0073	0.0767
Loa Loa (eye worm)	IRE protein kinase	0.0084	0.0625	0.1863
Trypanosoma brucei	cytochrome P450, putative	0.0017	0.0089	0.0542
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0008	0.0015	0.0157
Mycobacterium tuberculosis	Possible arylsulfatase AtsA (aryl-sulfate sulphohydrolase) (arylsulphatase)	0.0009	0.0023	1
Trypanosoma brucei	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0125	0.0952	0.5802
Echinococcus granulosus	ETS transcription factor Elf 2	0.0011	0.0038	0.0164
Schistosoma mansoni	gabp alpha	0.0073	0.0536	0.2272
Mycobacterium tuberculosis	Possible arylsulfatase AtsD (aryl-sulfate sulphohydrolase) (arylsulphatase)	0.0009	0.0023	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0357	0.1533
Loa Loa (eye worm)	CYP4Cod1	0.0017	0.0089	0.0226
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0014	0.0065	0.0685
Mycobacterium leprae	Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (OMPDCase) (OMPdecase)	0.0125	0.0952	1
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
Schistosoma mansoni	hypothetical protein	0.0011	0.0038	0.0162
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0014	0.0065	0.0685
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0065	0.0229
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0125	0.0952	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0194	0.0821
Brugia malayi	Sulfatase family protein	0.0009	0.0023	0.0025
Echinococcus granulosus	cytochrome P450 2K1	0.0008	0.0015	0.0064
Onchocerca volvulus		0.004	0.0271	0.0276
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0015	0.0073	0.0767
Giardia lamblia	Hypothetical protein	0.0009	0.0023	0.5
Brugia malayi	orotate phosphoribosyltransferase family protein	0.0125	0.0952	0.2861
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0015	0.0073	0.0767
Brugia malayi	bHLH-PAS transcription factor	0.004	0.0271	0.0782
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0073	0.0536	0.159
Onchocerca volvulus		0.1131	0.9001	1
Schistosoma mansoni	hypothetical protein	0.0011	0.0038	0.0162
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0357	0.1533
Echinococcus multilocularis	uridine 5' monophosphate synthase	0.0125	0.0952	0.4091
Schistosoma mansoni	hypothetical protein	0.0187	0.1447	0.6136
Echinococcus granulosus	ETS transcription factor Elf 5	0.0011	0.0038	0.0164
Schistosoma mansoni	hypothetical protein	0.0187	0.1447	0.6136
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0125	0.0952	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0357	0.1533
Echinococcus multilocularis	geminin	0.0187	0.1447	0.6216
Schistosoma mansoni	serine/threonine protein kinase	0.0084	0.0625	0.2651
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0357	0.1044
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)	D-ets-2 protein	0.0011	0.0038	0.0071
Echinococcus multilocularis	serine:threonine protein kinase:endoribonuclease	0.0084	0.0625	0.2686
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0014	0.0065	0.0154
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0357	0.1533
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	GA binding protein alpha chain	0.0073	0.0536	0.2302
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0014	0.0065	0.0685
Trichomonas vaginalis	guanylate cyclase, putative	0.0014	0.0065	0.0229
Brugia malayi	Protein kinase domain containing protein	0.0297	0.2328	0.7061
Schistosoma mansoni	elf1	0.0011	0.0038	0.0162
Echinococcus granulosus	Aryl hydrocarbon receptor nuclear	0.0014	0.0065	0.028
Mycobacterium ulcerans	sulfatase	0.0009	0.0023	0.0089
Schistosoma mansoni	cytochrome P450	0.0008	0.0015	0.0063
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0014	0.0065	0.028
Mycobacterium ulcerans	arylsulfatase, AslA	0.0009	0.0023	0.0089
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0014	0.0065	0.5
Brugia malayi	hypothetical protein	0.0009	0.0023	0.0025
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
Echinococcus granulosus	serine:threonine protein kinase:endoribonuclease	0.0084	0.0625	0.2686
Echinococcus multilocularis		0.0008	0.0015	0.0064
Loa Loa (eye worm)	hypothetical protein	0.018	0.1392	0.4204
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0194	0.0832
Leishmania major	cytochrome p450-like protein	0.0008	0.0015	0.0157
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0065	0.0229
Loa Loa (eye worm)	hypothetical protein	0.0296	0.2321	0.7037
Brugia malayi	hypoxia-induced factor 1	0.0166	0.1281	0.3864
Schistosoma mansoni	hypothetical protein	0.0211	0.1642	0.6959
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0011	0.0038	0.0071
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0209	0.1627	0.4919
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
Mycobacterium leprae	Possible regulatory protein	0.0014	0.0065	0.0537
Entamoeba histolytica	hypothetical protein	0.004	0.0271	0.4332
Brugia malayi	Ribonuclease 2-5A family protein	0.0084	0.0625	0.1863
Brugia malayi	Ets-domain containing protein	0.0073	0.0536	0.159
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0038	0.0071
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0271	0.1149
Mycobacterium tuberculosis	Probable sulfatase	0.0009	0.0023	1
Mycobacterium ulcerans	orotidine 5'-phosphate decarboxylase	0.0125	0.0952	1
Loa Loa (eye worm)	orotate phosphoribosyltransferase	0.0125	0.0952	0.2861
Echinococcus granulosus	geminin	0.0187	0.1447	0.6216
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0194	0.0821
Brugia malayi	Protein kinase domain containing protein	0.0417	0.3291	1
Brugia malayi	hypothetical protein	0.0123	0.0938	0.2817
Leishmania major	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative	0.0125	0.0952	1
Entamoeba histolytica	protein kinase, putative	0.0084	0.0625	1
Schistosoma mansoni	serine/threonine protein kinase	0.0301	0.2359	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0194	0.0821
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0008	0.0015	0.0157
Schistosoma mansoni	single-minded	0.0054	0.0383	0.1622
Loa Loa (eye worm)	cytochrome P450 family protein	0.0017	0.0089	0.0226
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
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0297	0.2328	1
Trypanosoma cruzi	cytochrome P450, putative	0.0017	0.0089	0.0934
Schistosoma mansoni	ets-related	0.0221	0.1721	0.7295
Brugia malayi	Ets-domain containing protein	0.0011	0.0038	0.0071
Loa Loa (eye worm)	camk/mapkapk/mnk protein kinase	0.0417	0.3291	1
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0297	0.2328	1
Brugia malayi	transcription factor E74 isoform	0.0011	0.0038	0.0071
Schistosoma mansoni	aryl hydrocarbon receptor	0.0054	0.0383	0.1622
Loa Loa (eye worm)	hypothetical protein	0.0321	0.2519	0.7642
Echinococcus multilocularis	ets variant gene 4	0.0011	0.0038	0.0164
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0065	0.0229

Activities

Activity type	Activity value	Assay description	Source	Reference
logP (ADMET)	= 4.75	Partition coefficient (logP)	ChEMBL.	6492079
pI50 (functional)	< 3.53 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)	= 3.88 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: CHEMBL38019

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 49842