TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.716 | Formula: C30H50O4
H donors: 3 H acceptors: 4 LogP: 6.96 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@](C/C=C/C(O)(C)C)(O)C)C)C(=C)C
InChi: 1S/C30H50O4/c1-20(2)21-12-19-29(7)24(27(21,5)17-14-25(31)32)11-10-22-23(13-18-28(22,29)6)30(8,34)16-9-15-26(3,4)33/h9,15,21-24,33-34H,1,10-14,16-19H2,2-8H3,(H,31,32)/b15-9+/t21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
InChiKey: IEKMEVXMHYPYPV-DJEZTIHDSA-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
Brugia malayi	photoreceptor-specific nuclear receptor	0.0017	0.0096	0.0096
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0017	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0096	0.0096
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0017	0.0096	0.0096
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0017	0.0096	0.0096
Schistosoma mansoni	hypothetical protein	0.0167	0.6966	0.9844
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0041	0.1196	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0017	0.0096	0.0096
Schistosoma mansoni	dihydrofolate reductase	0.017	0.7077	1
Schistosoma mansoni	hypothetical protein	0.0167	0.6966	0.9844
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0017	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0096	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0017	0.0096	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0017	0.0096	0.0096
Echinococcus granulosus	tar DNA binding protein	0.0125	0.5026	0.5026
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0017	0.0096	0.0136
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0065	0.2284	0.2284
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.1038	0.4571
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0065	0.2271	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0017	0.0096	0.0096
Brugia malayi	Dihydrofolate reductase	0.017	0.7077	0.7077
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0017	0.0096	0.0096
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0065	0.2284	0.2284
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0017	0.0096	0.0096
Brugia malayi	follicle stimulating hormone receptor	0.0229	0.978	0.978
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0017	0.0096	0.0136
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0125	0.5026	0.5026
Brugia malayi	steroid hormone receptor	0.0017	0.0096	0.0096
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0017	0.0096	0.0096
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0041	0.1196	0.5268
Brugia malayi	TAR-binding protein	0.0125	0.5026	0.5026
Schistosoma mansoni	RAR-like nuclear receptor	0.0017	0.0096	0.0136
Schistosoma mansoni	hypothetical protein	0.0048	0.1479	0.209
Echinococcus granulosus	ecdysone induced protein 78C	0.0017	0.0096	0.0096
Echinococcus granulosus	survival motor neuron protein 1	0.0234	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0017	0.0096	0.0096
Brugia malayi	Nuclear hormone receptor-like 1	0.0017	0.0096	0.0096
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0017	0.0096	0.0096
Echinococcus multilocularis	survival motor neuron protein 1	0.0234	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0017	0.0096	0.0136
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0041	0.1196	0.1196
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0017	0.0096	0.0096
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0141	0.5759	0.8138
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0017	0.0096	0.0096
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0065	0.2271	0.9942
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.017	0.7077	1
Chlamydia trachomatis	dihydrofolate reductase	0.017	0.7077	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0017	0.0096	0.0136
Echinococcus multilocularis	FTZ F1 alpha	0.0017	0.0096	0.0096
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0041	0.1196	0.5268
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0065	0.2284	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0017	0.0096	0.0096
Loa Loa (eye worm)	dihydrofolate reductase	0.017	0.7077	0.7077
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.5026	0.7102
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.5026	0.7102
Onchocerca volvulus		0.0048	0.1479	1
Loa Loa (eye worm)	acetyltransferase	0.0141	0.5759	0.5759
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0017	0.0096	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0017	0.0096	0.0096
Loa Loa (eye worm)	steroid hormone receptor	0.0017	0.0096	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0017	0.0096	0.0096
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0041	0.1196	0.5268
Loa Loa (eye worm)	hypothetical protein	0.0234	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0017	0.0096	0.0096
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0141	0.5759	0.5759
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0096	0.0096
Brugia malayi	RNA recognition motif domain containing protein	0.0125	0.5026	0.5026
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0017	0.0096	0.0136
Brugia malayi	acetyltransferase, GNAT family protein	0.0141	0.5759	0.5759
Brugia malayi	RNA binding protein	0.0125	0.5026	0.5026
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0096	0.0096
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0229	0.978	0.978
Echinococcus multilocularis	dihydrofolate reductase	0.017	0.7077	0.7077
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.2284	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0065	0.2284	0.3227
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0096	0.0096
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.017	0.7077	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0125	0.5026	0.5026
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0017	0.0096	0.0096
Schistosoma mansoni	retinoic acid receptor RXR	0.0017	0.0096	0.0136
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.1479	0.1479
Echinococcus multilocularis	transcription factor Dp 1	0.0038	0.1025	0.1025
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0137	0.5577	0.5577
Brugia malayi	Steroid receptor seven-up type 2	0.0017	0.0096	0.0096
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0041	0.1196	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0017	0.0096	0.0096
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0065	0.2271	1
Schistosoma mansoni	thyroid hormone receptor	0.0017	0.0096	0.0136
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0065	0.2284	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0017	0.0096	0.0096
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.2284	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0096	0.0096
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0017	0.0096	0.0096
Echinococcus granulosus	transcription factor Dp 1	0.0038	0.1025	0.1025
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.5026	0.7102
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0017	0.0096	0.0096
Schistosoma mansoni	coup transcription factor	0.0017	0.0096	0.0136
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0017	0.0096	0.0096
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.017	0.7077	0.5
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.2284	1
Schistosoma mansoni	nuclear hormone receptor	0.0017	0.0096	0.0136
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0017	0.0096	0.0096
Echinococcus granulosus	dihydrofolate reductase	0.017	0.7077	0.7077
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0065	0.2271	0.9942
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0065	0.2284	0.2284
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0017	0.0096	0.0136
Brugia malayi	ecdysteroid receptor	0.0017	0.0096	0.0096
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0065	0.2284	0.2284
Brugia malayi	nuclear receptor NHR-88	0.0017	0.0096	0.0096
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0017	0.0096	0.0096
Brugia malayi	nuclear hormone receptor	0.0017	0.0096	0.0096
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0017	0.0096	0.0136
Loa Loa (eye worm)	TAR-binding protein	0.0125	0.5026	0.5026
Echinococcus granulosus	FTZ F1 alpha	0.0017	0.0096	0.0096
Echinococcus multilocularis	geminin	0.0167	0.6966	0.6966
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0017	0.0096	0.0096
Echinococcus granulosus	geminin	0.0167	0.6966	0.6966
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0017	0.0096	0.0096
Schistosoma mansoni	survival motor neuron protein	0.0048	0.1479	0.209
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0017	0.0096	0.0096
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.5026	0.7102
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0017	0.0096	0.0096
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.1038	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.5026	0.7102
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0017	0.0096	0.0096
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0017	0.0096	0.0096
Loa Loa (eye worm)	RNA binding protein	0.0125	0.5026	0.5026
Brugia malayi	dihydrofolate reductase family protein	0.017	0.7077	0.7077
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0017	0.0096	0.0136
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0017	0.0096	0.0096
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0065	0.2271	0.9942
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0065	0.2271	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 1 10'3nM	Cytotoxicity against human Col2 cells	ChEMBL.	15043407
ED50 (ADMET)	> 1 10'3nM	Cytotoxicity against HUVEC	ChEMBL.	15043407
ED50 (functional)	> 1 10'3nM	Cytotoxicity against human KB cells	ChEMBL.	15043407
ED50 (functional)	> 1 10'3nM	Cytotoxicity against human LNCAP cells	ChEMBL.	15043407
ED50 (functional)	> 1 10'3nM	Cytotoxicity against human Lu1 cells	ChEMBL.	15043407

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15043407

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: CHEMBL477754

Bibliographic References

No literature references available for this target.

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Detailed information for compound 978790