TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.566 | Formula: C25H38O5
H donors: 2 H acceptors: 4 LogP: 2.84 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCCO[C@@]1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C)C(=O)CO
InChi: 1S/C25H38O5/c1-4-5-12-30-25(21(29)15-26)11-9-19-18-7-6-16-13-17(27)8-10-23(16,2)22(18)20(28)14-24(19,25)3/h13,18-20,22,26,28H,4-12,14-15H2,1-3H3/t18?,19?,20?,22?,23?,24?,25-/m0/s1
InChiKey: YPKNDYAOGGRNSZ-ZWFAKMBYSA-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
Loa Loa (eye worm)	sugar transporter	0.0089	0.0082	0.5
Giardia lamblia	Ribonuclease H	0.0426	0.2297	0.5
Brugia malayi	RNase H family protein	0.0426	0.2297	1
Brugia malayi	RNase H family protein	0.0426	0.2297	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0089	0.0082	0.0359
Plasmodium vivax	hexose transporter	0.0089	0.0082	0.5
Schistosoma mansoni	phosphoglucomutase	0.0426	0.2297	0.2233
Plasmodium falciparum	hexose transporter	0.0089	0.0082	0.5
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0426	0.2297	0.5
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0089	0.0082	0.0359
Onchocerca volvulus	Ribonuclease H1 homolog	0.0426	0.2297	0.5
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0089	0.0082	0.0359
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0089	0.0082	0.0359
Leishmania major	ribonuclease H1, putative	0.0426	0.2297	0.5
Treponema pallidum	ribonuclease H (rnhA)	0.0426	0.2297	0.5
Trypanosoma cruzi	ribonuclease H1, putative	0.0426	0.2297	0.5
Schistosoma mansoni	phosphoglucomutase	0.0426	0.2297	0.2233
Trypanosoma cruzi	ribonuclease H1, putative	0.0426	0.2297	0.5
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0089	0.0082	0.0359
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0462	0.2535	0.0309
Echinococcus granulosus	ribonuclease H1	0.0426	0.2297	1
Trypanosoma brucei	ingi protein (ORF1)	0.0462	0.2535	0.0309
Trypanosoma brucei	unspecified product	0.0462	0.2535	0.0309
Trypanosoma brucei	RNA helicase, putative	0.1598	1	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0089	0.0082	0.0359
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0089	0.0082	0.0359
Trypanosoma brucei	ingi protein (ORF1)	0.0462	0.2535	0.0309
Echinococcus multilocularis	ribonuclease H1	0.0426	0.2297	1
Toxoplasma gondii	ribonuclease HI protein	0.0426	0.2297	1
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0089	0.0082	0.0359
Trypanosoma brucei	hypothetical protein, conserved	0.0462	0.2535	0.0309
Trichomonas vaginalis	ribonuclease H1, putative	0.0426	0.2297	1
Schistosoma mansoni	phosphoglucomutase	0.0426	0.2297	0.2233
Brugia malayi	RNase H family protein	0.0426	0.2297	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 41 %	Inhibition of myeloperoxidase (MPO) activity induced by oxazolone in murine allergic contact dermatitis model at 0.001 mg/ear at 24 hr (in vivo)	ChEMBL.	14667219
Inhibition (binding)	= 41 %	Inhibition of myeloperoxidase (MPO) activity induced by oxazolone in murine allergic contact dermatitis model at 0.001 mg/ear at 24 hr (in vivo)	ChEMBL.	14667219
Inhibition (functional)	= 43 %	Inhibition of ear swelling induced by oxazolone in murine allergic contact dermatitis model at 0.001 mg/ear at 24 hr (in vivo)	ChEMBL.	14667219
Inhibition (functional)	= 43 %	Inhibition of ear swelling induced by oxazolone in murine allergic contact dermatitis model at 0.001 mg/ear at 24 hr (in vivo)	ChEMBL.	14667219
Inhibition (functional)	= 55 %	Inhibition of ear swelling induced by oxazolone in murine allergic contact dermatitis model at 0.001 mg/ear at 48 hr (in vivo)	ChEMBL.	14667219
Inhibition (functional)	= 55 %	Inhibition of ear swelling induced by oxazolone in murine allergic contact dermatitis model at 0.001 mg/ear at 72 hr (in vivo)	ChEMBL.	14667219
Inhibition (functional)	= 55 %	Inhibition of ear swelling induced by oxazolone in murine allergic contact dermatitis model at 0.001 mg/ear at 48 hr (in vivo)	ChEMBL.	14667219
Inhibition (functional)	= 55 %	Inhibition of ear swelling induced by oxazolone in murine allergic contact dermatitis model at 0.001 mg/ear at 72 hr (in vivo)	ChEMBL.	14667219

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: CHEMBL152264

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 263543