TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 302.451 | Formula: C20H30O2
H donors: 2 H acceptors: 2 LogP: 3.54 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC(=C)[C@@H]1CC=C([C@@](C1)(O)[C@]1(O)C[C@H](CC=C1C)C(=C)C)C
InChi: 1S/C20H30O2/c1-13(2)17-9-7-15(5)19(21,11-17)20(22)12-18(14(3)4)10-8-16(20)6/h7-8,17-18,21-22H,1,3,9-12H2,2,4-6H3/t17-,18+,19-,20+
InChiKey: WPQAOGZTDKTBHI-FGYAAKKASA-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 granulosus	sterile alpha and tir motif containing protein	0.0119	0.0037	0.0024
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0103	0.0013	0.0013
Brugia malayi	RE15519p	0.0103	0.0013	0.0013
Brugia malayi	hypothetical protein	0.0103	0.0013	0.0013
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0103	0.0013	0.0013
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0468	0.0561	0.0561
Onchocerca volvulus		0.0119	0.0037	1
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.0103	0.0013	0.0013
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0103	0.0013	0.0013
Echinococcus multilocularis	neuropeptide FF receptor 2	0.0103	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0037	0.0024
Schistosoma mansoni	hypothetical protein	0.0811	0.1076	0.1064
Loa Loa (eye worm)	hypothetical protein	0.1503	0.2112	0.2101
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.0103	0.0013	0.0013
Schistosoma mansoni	lar interacting protein (lip)-related protein	0.0119	0.0037	0.0024
Trichomonas vaginalis	conserved hypothetical protein	0.0119	0.0037	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0103	0.0013	0.0013
Echinococcus multilocularis	fmrfamide receptor	0.0103	0.0013	0.0013
Trichomonas vaginalis	conserved hypothetical protein	0.0119	0.0037	0.5
Brugia malayi	G-protein coupled receptor	0.0103	0.0013	0.0013
Brugia malayi	Tyrosine-protein kinase abl-1	0.014	0.0069	0.0069
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0103	0.0013	0.0013
Echinococcus multilocularis	G protein coupled receptor 139	0.0103	0.0013	0.0013
Echinococcus multilocularis	neuropeptide s receptor	0.0103	0.0013	0.0013
Echinococcus granulosus	SAM domain containing protein	0.0119	0.0037	0.0024
Brugia malayi	hypothetical protein	0.0103	0.0013	0.0013
Plasmodium falciparum	tyrosine kinase-like protein	0.012	0.0038	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0468	0.0561	0.0548
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0119	0.0037	0.5
Brugia malayi	hypothetical protein	0.0103	0.0013	0.0013
Schistosoma mansoni	tankyrase	0.0119	0.0037	0.0024
Echinococcus multilocularis	neuropeptide receptor A26	0.0103	0.0013	0.0013
Brugia malayi	ORL1-like opioid receptor	0.0103	0.0013	0.0013
Echinococcus granulosus	stromal interaction molecule 1	0.1497	0.2103	0.2093
Brugia malayi	hypothetical protein	0.0103	0.0013	0.0013
Echinococcus granulosus	liprin beta 1	0.0119	0.0037	0.0024
Echinococcus granulosus	biogenic amine 5HT receptor	0.1503	0.2112	0.2101
Echinococcus multilocularis	sex peptide receptor	0.0103	0.0013	0.0013
Plasmodium falciparum	protein kinase, putative	0.012	0.0038	0.5
Schistosoma mansoni	lip-related protein (liprin) alpha	0.0119	0.0037	0.0024
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0103	0.0013	0.0013
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0468	0.0561	0.0548
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0103	0.0013	0.0013
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0103	0.0013	0.0013
Brugia malayi	Neurabin protein 1	0.0119	0.0037	0.0037
Brugia malayi	putative neuropeptide receptor	0.0103	0.0013	0.0013
Schistosoma mansoni	tyrosine kinase	0.0227	0.02	0.0187
Brugia malayi	Serotonin receptor	0.0103	0.0013	0.0013
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.0103	0.0013	0.0013
Loa Loa (eye worm)	TK/ABL protein kinase	0.0231	0.0205	0.0192
Brugia malayi	hypothetical protein	0.0103	0.0013	0.0013
Brugia malayi	neuropeptide F receptor	0.0103	0.0013	0.0013
Echinococcus multilocularis	g-protein coupled receptor	0.0103	0.0013	0.0013
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0231	0.0205	0.0192
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0103	0.0013	0.0013
Echinococcus multilocularis	tankyrase	0.0119	0.0037	0.0037
Brugia malayi	hypothetical protein	0.0103	0.0013	0.0013
Brugia malayi	Liprin-alpha 2	0.0119	0.0037	0.0037
Echinococcus multilocularis	somatostatin receptor	0.0103	0.0013	0.0013
Echinococcus multilocularis	allatostatin A receptor	0.0103	0.0013	0.0013
Brugia malayi	GnHR receptor homolog	0.0103	0.0013	0.0013
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0103	0.0013	0.0013
Echinococcus multilocularis	dro:myosuppressin receptor	0.0103	0.0013	0.0013
Echinococcus multilocularis	serotonin receptor	0.1503	0.2112	0.2112
Brugia malayi	G protein-coupled receptor	0.0103	0.0013	0.0013
Echinococcus multilocularis	fmrfamide receptor	0.0103	0.0013	0.0013
Brugia malayi	hypothetical protein	0.0103	0.0013	0.0013
Echinococcus granulosus	liprin alpha 2	0.0119	0.0037	0.0024
Echinococcus multilocularis	calcium release activated calcium channel	0.6764	1	1
Loa Loa (eye worm)	hypothetical protein	0.6764	1	1
Echinococcus granulosus	Sterile alpha motif SAM	0.0119	0.0037	0.0024
Schistosoma mansoni	amine GPCR	0.2772	0.4016	0.4008
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0103	0.0013	0.0013
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0103	0.0013	0.0013
Echinococcus multilocularis	g protein coupled receptor	0.0103	0.0013	0.0013
Plasmodium vivax	tyrosine kinase-like protein, putative	0.012	0.0038	0.5
Schistosoma mansoni	hypothetical protein	0.0119	0.0037	0.0024
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.0103	0.0013	0.0013
Brugia malayi	larval opioid receptor	0.0103	0.0013	0.0013
Echinococcus multilocularis	neuropeptide Y receptor	0.0103	0.0013	0.0013
Brugia malayi	sulfakinin receptor protein	0.0103	0.0013	0.0013
Brugia malayi	Tnks protein	0.0119	0.0037	0.0037
Echinococcus multilocularis	neuropeptide receptor	0.0103	0.0013	0.0013
Onchocerca volvulus		0.0119	0.0037	1
Echinococcus multilocularis	SAM domain containing protein	0.0119	0.0037	0.0037
Echinococcus multilocularis	serotonin receptor	0.1503	0.2112	0.2112
Schistosoma mansoni	hypothetical protein	0.0119	0.0037	0.0024
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0103	0.0013	0.0013
Trichomonas vaginalis	conserved hypothetical protein	0.0119	0.0037	0.5
Trichomonas vaginalis	c2h2 zinc finger protein, putative	0.0119	0.0037	0.5
Echinococcus multilocularis	liprin beta 1	0.0119	0.0037	0.0037
Echinococcus multilocularis	sterile alpha and tir motif containing protein	0.0119	0.0037	0.0037
Echinococcus granulosus	calcium release activated calcium channel	0.6764	1	1
Brugia malayi	neuropeptide F receptor	0.0103	0.0013	0.0013
Brugia malayi	coiled-coil like protein 1	0.0119	0.0037	0.0037
Echinococcus multilocularis	stromal interaction molecule 1	0.1497	0.2103	0.2103
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0103	0.0013	0.0013
Schistosoma mansoni	hypothetical protein	0.0119	0.0037	0.0024
Echinococcus multilocularis	g protein coupled receptor	0.0103	0.0013	0.0013
Schistosoma mansoni	Protein orai-1	0.6764	1	1
Brugia malayi	putative neuropeptide receptor NPR1	0.0103	0.0013	0.0013
Echinococcus multilocularis	orexin receptor type 2	0.0103	0.0013	0.0013
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0103	0.0013	0.0013
Brugia malayi	AKH receptor	0.0103	0.0013	0.0013
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0103	0.0013	0.0013
Brugia malayi	hypothetical protein	0.0103	0.0013	0.0013
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.0103	0.0013	0.0013
Echinococcus multilocularis	neuropeptide Y receptor	0.0103	0.0013	0.0013
Brugia malayi	sterile alpha and TIR motif containing protein 1 isoform a	0.0119	0.0037	0.0037
Echinococcus multilocularis	neuropeptides capa receptor	0.0103	0.0013	0.0013
Brugia malayi	Dopamine receptor	0.0103	0.0013	0.0013
Brugia malayi	Dopamine receptor protein 2	0.0103	0.0013	0.0013
Schistosoma mansoni	hypothetical protein	0.0685	0.0887	0.0874
Brugia malayi	hypothetical protein	0.0119	0.0037	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0037	0.0024
Brugia malayi	hypothetical protein	0.1497	0.2103	0.2103
Brugia malayi	follicle stimulating hormone receptor	0.0103	0.0013	0.0013
Echinococcus multilocularis	neuropeptides capa receptor	0.0103	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0037	0.0024
Loa Loa (eye worm)	hypothetical protein	0.1503	0.2112	0.2101
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0103	0.0013	0.0013
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.0103	0.0013	0.0013
Trichomonas vaginalis	conserved hypothetical protein	0.0119	0.0037	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0103	0.0013	0.0013
Brugia malayi	Melatonin receptor type 1A	0.0103	0.0013	0.0013
Brugia malayi	hypothetical protein	0.0103	0.0013	0.0013
Loa Loa (eye worm)	toll and interleukin 1 receptor domain-containing protein isoform f	0.0119	0.0037	0.0024
Echinococcus multilocularis	G-protein coupled receptor, putative	0.0103	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.1497	0.2103	0.2093
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0037	0.0024
Echinococcus multilocularis	liprin alpha 2	0.0119	0.0037	0.0037
Schistosoma mansoni	biogenic amine (5HT) receptor	0.1503	0.2112	0.2101
Brugia malayi	Dopamine receptor protein 1	0.0103	0.0013	0.0013
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0103	0.0013	0.0013
Echinococcus multilocularis	neuropeptide receptor	0.0103	0.0013	0.0013
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0103	0.0013	0.0013
Schistosoma mansoni	sarm1	0.0119	0.0037	0.0024
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0103	0.0013	0.0013
Brugia malayi	hypothetical protein	0.0103	0.0013	0.0013
Echinococcus multilocularis	g protein coupled receptor	0.0103	0.0013	0.0013
Brugia malayi	Serotonin receptor	0.0103	0.0013	0.0013
Echinococcus granulosus	tankyrase	0.0119	0.0037	0.0024
Schistosoma mansoni	Protein orai-1	0.6764	1	1
Brugia malayi	G-protein coupled receptor	0.0103	0.0013	0.0013
Brugia malayi	G protein-coupled receptor F59B2.13	0.0103	0.0013	0.0013
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0231	0.0205	0.0205

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.889	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.829	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.761	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.737	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.704	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.693	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.643	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.637	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.547	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2374581

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 1765894