TDR Targets

Basic information

Technical information

TDR Targets ID: 1614622
Name: 1-[2-[1-[2,2-dimethyl-6-(2-undecoxyethyl)-3a, 5,6,6a-tetrahydrofuro[4,5-d][1,3]dioxol-5-yl] ethoxy]ethyl]pyrrolidine
MW: 483.724 | Formula: C28H53NO5
H donors: 0 H acceptors: 0 LogP: 6.66 Rotable bonds: 18
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCCCOCCC1C(OC2C1OC(O2)(C)C)C(OCCN1CCCC1)C
InChi: 1S/C28H53NO5/c1-5-6-7-8-9-10-11-12-15-20-30-21-16-24-25(32-27-26(24)33-28(3,4)34-27)23(2)31-22-19-29-17-13-14-18-29/h23-27H,5-22H2,1-4H3
InChiKey: VMTBRZJXPPDZHJ-UHFFFAOYSA-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

NCI60_022647
NSC665640

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	hypothetical protein, conserved	0.0256	0.2563	0.5
Leishmania major	hypothetical protein, conserved	0.0256	0.2563	0.5
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0256	0.2563	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0256	0.2563	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0256	0.2563	0.1658
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0272	0.2819	0.1448
Echinococcus multilocularis	zinc finger protein Ran binding	0.0256	0.2563	0.1575
Schistosoma mansoni	bromodomain-containing protein 3 brd3	0.0435	0.5447	0.4159
Trichomonas vaginalis	bromodomain containing protein, putative	0.0272	0.2819	0.1448
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0272	0.2819	0.1448
Loa Loa (eye worm)	hypothetical protein	0.0256	0.2563	0.2563
Trypanosoma cruzi	WLM domain containing protein, putative	0.0256	0.2563	0.5
Entamoeba histolytica	bromodomain-containing protein	0.0196	0.1603	0.5
Loa Loa (eye worm)	CBP-B	0.0171	0.1201	0.1201
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0256	0.2563	0.1658
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0256	0.2563	0.5
Schistosoma mansoni	RNA binding protein	0.0256	0.2563	0.0459
Loa Loa (eye worm)	hypothetical protein	0.0256	0.2563	0.2563
Echinococcus granulosus	CREB binding protein	0.0233	0.2205	0.1391
Brugia malayi	YY1-associated factor 2	0.0256	0.2563	0.1658
Loa Loa (eye worm)	bromodomain containing protein	0.0196	0.1603	0.1603
Leishmania major	hypothetical protein, conserved	0.0256	0.2563	0.5
Echinococcus granulosus	ring and YY1 binding protein	0.0256	0.2563	0.1787
Giardia lamblia	Kinase, putative	0.0196	0.1603	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0272	0.2819	0.1448
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0256	0.2563	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0256	0.2563	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0256	0.2563	0.1658
Trypanosoma cruzi	WLM domain containing protein, putative	0.0256	0.2563	0.5
Onchocerca volvulus		0.0256	0.2563	0.1143
Entamoeba histolytica	bromodomain-containing protein	0.0196	0.1603	0.5
Toxoplasma gondii	ran binding protein	0.0256	0.2563	0.1143
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0256	0.2563	0.1575
Schistosoma mansoni	zinc finger protein	0.0256	0.2563	0.0459
Schistosoma mansoni	fusion	0.0256	0.2563	0.0459
Onchocerca volvulus		0.0256	0.2563	0.1143
Echinococcus multilocularis	ring and YY1 binding protein	0.0256	0.2563	0.1575
Brugia malayi	Bromodomain containing protein	0.0435	0.5447	0.4893
Trypanosoma brucei	hypothetical protein, conserved	0.0256	0.2563	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0256	0.2563	0.1658
Onchocerca volvulus		0.0256	0.2563	0.1143
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0256	0.2563	0.5
Loa Loa (eye worm)	hypothetical protein	0.0256	0.2563	0.2563
Brugia malayi	TAZ zinc finger family protein	0.0233	0.2205	0.1257
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0256	0.2563	0.5
Echinococcus multilocularis	bromodomain containing 2	0.0435	0.5447	0.4842
Trichomonas vaginalis	conserved hypothetical protein	0.0239	0.23	0.0831
Loa Loa (eye worm)	hypothetical protein	0.0256	0.2563	0.2563
Trypanosoma cruzi	hypothetical protein, conserved	0.0256	0.2563	0.5
Loa Loa (eye worm)	hypothetical protein	0.0435	0.5447	0.5447
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0256	0.2563	0.1143
Leishmania major	hypothetical protein, conserved	0.0256	0.2563	0.5
Schistosoma mansoni	hypothetical protein	0.0256	0.2563	0.0459
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0256	0.2563	0.1575
Brugia malayi	Bromodomain containing protein	0.0435	0.5447	0.4893
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0256	0.2563	0.1143
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0256	0.2563	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0435	0.5447	0.4578
Loa Loa (eye worm)	hypothetical protein	0.0256	0.2563	0.2563
Echinococcus multilocularis	Bromodomain containing protein	0.0196	0.1603	0.0488
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0256	0.2563	0.5
Schistosoma mansoni	TRABID protein (C64 family)	0.0256	0.2563	0.0459
Echinococcus granulosus	zinc finger protein Ran binding	0.0256	0.2563	0.1787
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0272	0.2819	0.1448
Echinococcus granulosus	Zinc finger RanBP2 type	0.0256	0.2563	0.1787
Onchocerca volvulus		0.0256	0.2563	0.1143
Trypanosoma cruzi	hypothetical protein, conserved	0.0256	0.2563	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0435	0.5447	0.4578
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0256	0.2563	0.1787
Echinococcus granulosus	bromodomain containing 2	0.0435	0.5447	0.4972
Leishmania major	hypothetical protein, conserved	0.0256	0.2563	0.5
Entamoeba histolytica	bromodomain-containing protein	0.0196	0.1603	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.954	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)	-5.797	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)	-5.739	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)	-5.709	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.684	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)	-5.601	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
GI50 (functional)	-5.597	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)	-5.408	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)	-5.334	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)	-5.265	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate 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: CHEMBL1973459

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 1614622