TDR Targets

Basic information

Technical information

TDR Targets ID: 266457
Name: 18-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13. 4.0]nonadeca-1(15),16,18-triene
MW: 324.412 | Formula: C18H28O5
H donors: 0 H acceptors: 0 LogP: 2.87 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1ccc2c(c1)OCCOCCOCCOCCO2)(C)C
InChi: 1S/C18H28O5/c1-18(2,3)15-4-5-16-17(14-15)23-13-11-21-9-7-19-6-8-20-10-12-22-16/h4-5,14H,6-13H2,1-3H3
InChiKey: LNNVNAOXLAULPK-UHFFFAOYSA-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

15-tert-Butyl-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine
4'-tert-Butylbenzo-15-crown-5
ZINC03895784
SR-01000389981-2
ST023598

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 multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0148	0.0148
Trypanosoma cruzi	diacylglycerol kinase-like protein, putative	0.0038	0.023	0.5
Trypanosoma brucei	diacylglycerol kinase, putative	0.0038	0.023	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0083	0.0413
Echinococcus multilocularis	acylglycerol kinase, mitochondrial	0.0038	0.023	0.023
Loa Loa (eye worm)	hypothetical protein	0.0974	1	1
Trichomonas vaginalis	set domain proteins, putative	0.0238	0.2323	1
Trypanosoma cruzi	Sphingosine kinase	0.0038	0.023	0.5
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0148	0.0148
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0083	0.0063
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.002	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0083	0.0063
Brugia malayi	Ceramide kinase	0.0038	0.023	0.1139
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0083	0.0413
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0315	0.0315
Brugia malayi	diacylglycerol kinase	0.0038	0.023	0.1139
Trypanosoma cruzi	diacylglycerol kinase, putative	0.0038	0.023	0.5
Plasmodium vivax	diacylglycerol kinase, putative	0.0038	0.023	1
Toxoplasma gondii	diacylglycerol kinase, putative	0.0038	0.023	1
Brugia malayi	diacylglycerol kinase	0.0038	0.023	0.1139
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.023
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0315	0.0315
Loa Loa (eye worm)	hypothetical protein	0.003	0.0148	0.0148
Entamoeba histolytica	diacylglycerol kinase, putative	0.0038	0.023	0.0148
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0816	0.8354	0.8354
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.023	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0083	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0429	0.4309	0.4309
Plasmodium falciparum	diacylglycerol kinase, putative	0.0038	0.023	1
Brugia malayi	Pre-SET motif family protein	0.0209	0.2021	1
Loa Loa (eye worm)	hypothetical protein	0.0429	0.4309	0.4309
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0083	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.002
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0315	0.0315
Schistosoma mansoni	diacylglycerol kinase zeta iota	0.0038	0.023	0.023
Loa Loa (eye worm)	eye-specific diacylglycerol kinase	0.0038	0.023	0.023
Echinococcus multilocularis	ceramide kinase	0.0038	0.023	0.023
Schistosoma mansoni	hypothetical protein	0.0171	0.1615	0.1615
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0148	0.0148
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0315	0.1558
Entamoeba histolytica	diacylglycerol kinase, putative	0.0038	0.023	0.0148
Echinococcus multilocularis	Diacylglycerol kinase zeta	0.0038	0.023	0.023
Schistosoma mansoni	hypothetical protein	0.0038	0.023	0.023
Entamoeba histolytica	diacylglycerol kinase, putative	0.0038	0.023	0.0148
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0315	0.0315
Schistosoma mansoni	hypothetical protein	0.0034	0.0192	0.0192
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0209	0.2021	0.2021
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0083	0.0063
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0083	0.0073
Trypanosoma brucei	Diacylglycerol kinase catalytic domain containing protein, putative	0.0038	0.023	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0148	0.0148
Leishmania major	diacylglycerol kinase, putative	0.0038	0.023	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0358	0.0358
Onchocerca volvulus		0.0238	0.2323	1
Mycobacterium tuberculosis	Conserved protein	0.0974	1	1
Mycobacterium tuberculosis	Diacylglycerol kinase	0.0038	0.023	0.022
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.002	0.001
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0083	0.0063
Echinococcus multilocularis	geminin	0.0171	0.1615	0.1615
Brugia malayi	hypothetical protein	0.0038	0.023	0.1139
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.002
Schistosoma mansoni	diacylglycerol kinase theta	0.0038	0.023	0.023
Trypanosoma cruzi	Diacylglycerol kinase catalytic domain containing protein, putative	0.0038	0.023	0.5
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0038	0.023	0.023
Entamoeba histolytica	diacylglycerol kinase, putative	0.0038	0.023	0.0148
Toxoplasma gondii	diacylglycerol kinase accessory domain (presumed) domain-containing protein	0.0038	0.023	1
Schistosoma mansoni	diacylglycerol kinase theta	0.0038	0.023	0.023
Brugia malayi	Diacylglycerol kinase protein 2	0.0038	0.023	0.1139
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0315	0.0315
Leishmania major	sphingosine kinase A, B, putative	0.0038	0.023	1
Echinococcus multilocularis	sphingosine kinase 1	0.0974	1	1
Echinococcus granulosus	ceramide kinase	0.0038	0.023	0.023
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0148	0.0148
Echinococcus granulosus	Diacylglycerol kinase zeta	0.0038	0.023	0.023
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0083	0.0083
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0358	0.0358
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0083	0.0073
Schistosoma mansoni	proteasome subunit alpha 6 (T01 family)	0.0038	0.023	0.023
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.002
Toxoplasma gondii	diacylglycerol kinase catalytic domain-containing protein	0.0038	0.023	1
Echinococcus granulosus	geminin	0.0171	0.1615	0.1615
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0315	0.0315
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0083	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.023
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0083	0.0413
Plasmodium vivax	diacylglycerol kinase, putative	0.0038	0.023	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.023
Echinococcus granulosus	acylglycerol kinase mitochondrial	0.0038	0.023	0.023
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0358	0.1772
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0083	0.0063
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0148	0.0148
Brugia malayi	Pre-SET motif family protein	0.003	0.0148	0.0732
Onchocerca volvulus	Ceramide kinase 1 homolog	0.0038	0.023	0.0656
Schistosoma mansoni	hypothetical protein	0.0171	0.1615	0.1615
Trypanosoma cruzi	Sphingosine kinase	0.0038	0.023	0.5
Schistosoma mansoni	sphingoid long chain base kinase	0.0974	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0083	0.0063
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0083	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0315	0.0315
Mycobacterium ulcerans	diacylglycerol kinase	0.0038	0.023	0.021
Entamoeba histolytica	hypothetical protein, conserved	0.0974	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.002
Loa Loa (eye worm)	diacylglycerol kinase 2	0.0038	0.023	0.023
Onchocerca volvulus		0.003	0.0148	0.0288
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0315	0.0315
Leishmania major	hypothetical protein, conserved	0.0038	0.023	1
Leishmania major	hypothetical protein, conserved	0.0038	0.023	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0358	0.1772
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0192	0.0952
Loa Loa (eye worm)	ceramide kinase	0.0038	0.023	0.023
Brugia malayi	Eye-specific diacylglycerol kinase	0.0038	0.023	0.1139
Trypanosoma cruzi	diacylglycerol kinase, putative	0.0038	0.023	0.5
Echinococcus granulosus	Diacylglycerol kinase theta	0.0038	0.023	0.023
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.023	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0083	0.0083
Trypanosoma cruzi	diacylglycerol kinase-like protein, putative	0.0038	0.023	0.5
Plasmodium vivax	SET domain protein, putative	0.003	0.0148	0.6077
Onchocerca volvulus		0.0038	0.023	0.0656
Trypanosoma brucei	Sphingosine kinase	0.0038	0.023	0.5
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0136	0.0136
Leishmania major	diacylglycerol kinase-like protein	0.0038	0.023	1
Schistosoma mansoni	sphingosine kinase A B	0.0974	1	1
Plasmodium falciparum	diacylglycerol kinase, putative	0.0038	0.023	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.002
Mycobacterium ulcerans	hypothetical protein	0.0974	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5.26 uM	DNDI	DNDI.	No reference
IC50	> 20.83 uM	DNDI: Cytotoxicity against human MRC-5 lung fibroblast cells.	ChEMBL.	No reference
Lethal dose (ADMET)	= 81 p.p.m.	In vitro lethal dose of compound against E. tenella in chicken kidney cell cultures	ChEMBL.	6220152

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma brucei gambiense

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: CHEMBL346910
PubChem: 601053
Search by Saint Jude

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 266457