TDR Targets

Basic information

Technical information

TDR Targets ID: 38251
Name: 1,1-bis(methylperoxy)cyclododecane
MW: 260.37 | Formula: C14H28O4
H donors: 0 H acceptors: 0 LogP: 5 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COOC1(CCCCCCCCCCC1)OOC
InChi: 1S/C14H28O4/c1-15-17-14(18-16-2)12-10-8-6-4-3-5-7-9-11-13-14/h3-13H2,1-2H3
InChiKey: BWTFMCVEAMKISX-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

1,1-bis(methyldioxy)cyclododecane

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
Plasmodium vivax	vivapain-2	0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0891503	0.433102	1
Plasmodium vivax	vivapain-2	0.0891503	0.433102	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0891503	0.433102	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0891503	0.433102	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0613362	0.137805	0.137805
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0891503	0.433102	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0613362	0.137805	0.137805
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0891503	0.433102	1
Leishmania major	cathepsin L-like protease	0.0891503	0.433102	1
Giardia lamblia	Cathepsin B precursor	0.0707044	0.237265	0.5
Onchocerca volvulus		0.0891503	0.433102	1
Onchocerca volvulus		0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0891503	0.433102	1
Toxoplasma gondii	cathepsin CPL	0.0891503	0.433102	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0891503	0.433102	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0613362	0.137805	0.137805
Leishmania major	cathepsin L-like protease	0.0891503	0.433102	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0891503	0.433102	0.433102
Leishmania major	cysteine peptidase A (CPA)	0.0891503	0.433102	1
Leishmania major	cathepsin L-like protease	0.0891503	0.433102	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0891503	0.433102	0.433102
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0707044	0.237265	0.547828
Brugia malayi	Cathepsin L-like precursor	0.0891503	0.433102	0.433102
Trypanosoma cruzi	cysteine peptidase, putative	0.0891503	0.433102	0.433102
Brugia malayi	Cathepsin L-like precursor	0.0891503	0.433102	0.433102
Onchocerca volvulus	Cathepsin L homolog	0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0891503	0.433102	1
Entamoeba histolytica	cysteine proteinase, putative	0.0891503	0.433102	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0891503	0.433102	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0891503	0.433102	0.433102
Brugia malayi	Cathepsin L-like precursor	0.0891503	0.433102	0.433102
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.142547	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0613362	0.137805	0.318182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0891503	0.433102	1
Onchocerca volvulus	Cathepsin L homolog	0.0891503	0.433102	1
Brugia malayi	cathepsin L-like precursor	0.0613362	0.137805	0.137805
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0891503	0.433102	1
Giardia lamblia	Cathepsin B precursor	0.0707044	0.237265	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0891503	0.433102	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0891503	0.433102	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0891503	0.433102	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0891503	0.433102	0.433102
Echinococcus multilocularis	cathepsin L cysteine protease	0.0891503	0.433102	0.433102
Onchocerca volvulus		0.0891503	0.433102	1
Echinococcus granulosus	cathepsin l1	0.0613362	0.137805	0.137805
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0891503	0.433102	0.433102
Loa Loa (eye worm)	hypothetical protein	0.0891503	0.433102	0.342494
Leishmania major	cathepsin L-like protease	0.0891503	0.433102	1
Leishmania major	cathepsin L-like protease	0.0891503	0.433102	1
Echinococcus multilocularis	cysteine protease	0.0891503	0.433102	0.433102
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0891503	0.433102	0.342494
Brugia malayi	Cathepsin L-like precursor	0.0891503	0.433102	0.433102
Entamoeba histolytica	cysteine proteinase, putative	0.0891503	0.433102	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0891503	0.433102	0.433102
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0891503	0.433102	1
Echinococcus multilocularis	cathepsin b	0.142547	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0707044	0.237265	0.547828
Leishmania major	cathepsin L-like protease	0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0891503	0.433102	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0891503	0.433102	0.433102
Loa Loa (eye worm)	ctsf protein	0.0891503	0.433102	0.342494
Echinococcus multilocularis	cathepsin b	0.142547	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0891503	0.433102	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0891503	0.433102	1
Echinococcus granulosus	cathepsin b	0.142547	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0891503	0.433102	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.142547	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0891503	0.433102	1
Brugia malayi	Cathepsin L-like precursor	0.0613362	0.137805	0.137805
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0613362	0.137805	0.318182
Leishmania major	cathepsin L-like protease	0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0891503	0.433102	1
Entamoeba histolytica	cysteine protease, putative	0.0891503	0.433102	1
Onchocerca volvulus		0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0891503	0.433102	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0891503	0.433102	0.433102
Onchocerca volvulus		0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0613362	0.137805	0.318182
Loa Loa (eye worm)	fibroinase	0.0891503	0.433102	0.342494
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0707044	0.237265	0.237265
Brugia malayi	cathepsin B-like cysteine proteinase	0.142547	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0891503	0.433102	1
Brugia malayi	Cathepsin L-like precursor	0.0891503	0.433102	0.433102
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.142547	1	1
Echinococcus granulosus	cathepsin b	0.142547	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0891503	0.433102	1
Loa Loa (eye worm)	hypothetical protein	0.142547	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.142547	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0891503	0.433102	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0891503	0.433102	1
Echinococcus multilocularis	cysteine protease	0.0891503	0.433102	0.433102
Trypanosoma cruzi	cysteine peptidase, putative	0.0891503	0.433102	0.433102
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0891503	0.433102	1
Brugia malayi	Cathepsin L-like precursor	0.0613362	0.137805	0.137805
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0891503	0.433102	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0891503	0.433102	0.433102
Brugia malayi	Papain family cysteine protease containing protein	0.0891503	0.433102	0.433102
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0707044	0.237265	0.237265
Leishmania major	cathepsin L-like protease	0.0891503	0.433102	1
Giardia lamblia	Cathepsin B precursor	0.0707044	0.237265	0.5
Onchocerca volvulus	Cathepsin F homolog	0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0891503	0.433102	1
Onchocerca volvulus		0.0891503	0.433102	1
Onchocerca volvulus		0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0891503	0.433102	1
Loa Loa (eye worm)	cysteine protease	0.0891503	0.433102	0.342494
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.142547	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0891503	0.433102	0.433102
Brugia malayi	Cathepsin L-like precursor	0.0891503	0.433102	0.433102
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0891503	0.433102	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0891503	0.433102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0891503	0.433102	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0891503	0.433102	0.342494
Loa Loa (eye worm)	cathepsin B	0.0707044	0.237265	0.115357
Echinococcus granulosus	cathepsin l1	0.0891503	0.433102	0.433102
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0891503	0.433102	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.086 uM	Antimalarial activity tested in vitro against Plasmodium falciparum.	ChEMBL.	11882006
EC50 (functional)	= 0.086 uM	Antimalarial activity tested in vitro against Plasmodium falciparum.	ChEMBL.	11882006
EC50 (functional)	= 1.5 uM	Mammalian cell cytotoxicity assessed against mouse mammary tumor FM3A cells	ChEMBL.	11882006
EC50 (functional)	= 1.5 uM	Mammalian cell cytotoxicity assessed against mouse mammary tumor FM3A cells	ChEMBL.	11882006
ED50 (functional)	= 13 mg kg-1	In vivo 50% effective dose tested against Plasmodium berghei NK 65 infected mice, after intraperitoneal administration	ChEMBL.	11882006
ED50 (functional)	= 13 mg kg-1	In vivo 50% effective dose tested against Plasmodium berghei NK 65 infected mice, after intraperitoneal administration	ChEMBL.	11882006
ED50 (functional)	= 30 mg kg-1	In vivo 50% effective dose tested against Plasmodium berghei NK 65 infected mice, after oral administration.	ChEMBL.	11882006
ED50 (functional)	= 30 mg kg-1	In vivo 50% effective dose tested against Plasmodium berghei NK 65 infected mice, after oral administration.	ChEMBL.	11882006
ED90 (functional)	= 20 mg kg-1	In vivo 90% effective dose tested against Plasmodium berghei NK 65 infected mice, after intraperitoneal administration	ChEMBL.	11882006
ED90 (functional)	= 20 mg kg-1	In vivo 90% effective dose tested against Plasmodium berghei NK 65 infected mice, after intraperitoneal administration	ChEMBL.	11882006
ED90 (functional)	= 60 mg kg-1	In vivo 90% effective dose tested against Plasmodium berghei NK 65 infected mice, after oral administration.	ChEMBL.	11882006
ED90 (functional)	= 60 mg kg-1	In vivo 90% effective dose tested against Plasmodium berghei NK 65 infected mice, after oral administration.	ChEMBL.	11882006
Selectivity ratio (functional)	= 17	Mean of EC50 values for FM3A cells/ mean of EC50 values for P. falciparum	ChEMBL.	11882006

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	11882006
Plasmodium falciparum	ChEMBL23	11882006

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: CHEMBL282791
PubChem: 10061170

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 38251