TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 234.334 | Formula: C15H22O2
H donors: 1 H acceptors: 1 LogP: 2.23 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: CC(=C1C[C@]23O[C@@]1(O)CC(=C)[C@@H]3CC[C@@H]2C)C
InChi: 1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15-/m0/s1
InChiKey: DEBDFZGNZTYPMF-JURCDPSOSA-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
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.014	1	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0123	0.617	0.617
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0123	0.617	0.617
Echinococcus granulosus	tyrosine kinase	0.0123	0.617	0.617
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0123	0.617	0.617
Loa Loa (eye worm)	TK/FER protein kinase	0.0123	0.617	0.617
Brugia malayi	Tyrosine-protein kinase abl-1	0.0123	0.617	0.617
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.014	1	0.5
Onchocerca volvulus		0.0123	0.617	1
Schistosoma mansoni	tyrosine kinase	0.0123	0.617	0.617
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.014	1	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0123	0.617	0.617
Brugia malayi	Protein kinase domain containing protein	0.0123	0.617	0.617
Loa Loa (eye worm)	TK/FER protein kinase	0.0123	0.617	0.617
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0123	0.617	0.617
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0123	0.617	0.617
Loa Loa (eye worm)	SRC-1	0.0123	0.617	0.617
Echinococcus multilocularis	tyrosine kinase	0.0123	0.617	0.617
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.014	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0123	0.617	0.617
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0123	0.617	0.617
Loa Loa (eye worm)	TK/FER protein kinase	0.0123	0.617	0.617
Loa Loa (eye worm)	TK/FER protein kinase	0.0123	0.617	0.617
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0123	0.617	0.617
Brugia malayi	SH2 domain containing protein	0.0123	0.617	0.617
Loa Loa (eye worm)	TK/FER protein kinase	0.0123	0.617	0.617
Plasmodium falciparum	proteasome subunit beta type-5	0.014	1	0.5
Brugia malayi	SRC-1	0.0123	0.617	0.617
Brugia malayi	Protein kinase domain containing protein	0.0123	0.617	0.617
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0123	0.617	0.617
Loa Loa (eye worm)	TK/FER protein kinase	0.0123	0.617	0.617
Loa Loa (eye worm)	TK/FER protein kinase	0.0123	0.617	0.617
Echinococcus granulosus	tyrosine protein kinase Srms	0.0123	0.617	0.617
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0123	0.617	0.617
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0123	0.617	0.617
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0123	0.617	0.617
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0123	0.617	0.617
Echinococcus granulosus	proteasome prosome macropain	0.014	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0123	0.617	0.617
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0123	0.617	0.617
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0123	0.617	0.617
Schistosoma mansoni	tyrosine kinase	0.0123	0.617	0.617
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.014	1	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0123	0.617	0.617
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.014	1	0.5
Brugia malayi	Protein kinase domain containing protein	0.0123	0.617	0.617
Echinococcus granulosus	tyrosine kinase	0.0123	0.617	0.617
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0123	0.617	0.617
Brugia malayi	Protein kinase domain containing protein	0.0123	0.617	0.617
Toxoplasma gondii	proteasome subunit beta type, putative	0.014	1	0.5
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.014	1	1
Loa Loa (eye worm)	TK protein kinase	0.0123	0.617	0.617
Loa Loa (eye worm)	hypothetical protein	0.0123	0.617	0.617
Plasmodium vivax	proteasome subunit beta type-5, putative	0.014	1	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0123	0.617	0.617
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0123	0.617	0.617
Echinococcus granulosus	tyrosine protein kinase Blk	0.0123	0.617	0.617
Schistosoma mansoni	tyrosine kinase	0.0123	0.617	0.617
Echinococcus multilocularis	proteasome (prosome, macropain)	0.014	1	1
Brugia malayi	hypothetical protein	0.0123	0.617	0.617
Brugia malayi	SH2 domain containing protein	0.0123	0.617	0.617
Echinococcus granulosus	c src tyrosine kinase	0.0123	0.617	0.617
Onchocerca volvulus		0.0123	0.617	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0123	0.617	0.617
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0123	0.617	0.617
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0123	0.617	0.617
Schistosoma mansoni	tyrosine kinase	0.0123	0.617	0.617
Loa Loa (eye worm)	TK/FER protein kinase	0.0123	0.617	0.617
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0123	0.617	0.617
Brugia malayi	Protein kinase domain containing protein	0.0123	0.617	0.617
Onchocerca volvulus		0.0123	0.617	1
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.014	1	0.5
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0123	0.617	0.617
Mycobacterium ulcerans	proteasome PrcB	0.014	1	0.5
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.014	1	0.5
Schistosoma mansoni	tyrosine kinase	0.0123	0.617	0.617
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0123	0.617	0.617
Echinococcus granulosus	tyrosine protein kinase shark	0.0123	0.617	0.617
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0123	0.617	0.617
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.014	1	0.5
Leishmania major	proteasome beta 5 subunit, putative	0.014	1	0.5
Schistosoma mansoni	tyrosine kinase	0.0123	0.617	0.617
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0123	0.617	0.617
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0123	0.617	0.617
Loa Loa (eye worm)	TK/ABL protein kinase	0.0123	0.617	0.617
Echinococcus multilocularis	c src tyrosine kinase	0.0123	0.617	0.617
Onchocerca volvulus		0.0123	0.617	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0123	0.617	0.617
Onchocerca volvulus		0.0123	0.617	1
Brugia malayi	protein-tyrosine kinase	0.0123	0.617	0.617
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0123	0.617	0.617
Echinococcus multilocularis	tyrosine protein kinase shark	0.0123	0.617	0.617
Onchocerca volvulus		0.0123	0.617	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 9.8 uM	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide production after 24 hrs by Griess assay	ChEMBL.	23755850
Inhibition (functional)	= 36.5 %	In vitro inhibitory activity on the production of nitric oxide (NO) induced by LPS in mouse peritoneal macrophages at a concentration of 10e-4 M	ChEMBL.	9871681
Inhibition (binding)	< 65 %	Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate at 25 ug/ml after 30 mins by HTS7000 bioassay reader analysis	ChEMBL.	23387824
Inhibition (functional)	= 77.3 %	In vivo inhibitory activity on the increase of serum GPT induced by D-GalN / LPS (liver injury) in mice at 50 mg/kg peroral administation	ChEMBL.	9871681
Inhibition (functional)	= 80.2 %	In vivo inhibitory activity on the increase of serum GOT induced by D-GalN / LPS (liver injury) in mice at 50 mg/kg peroral administation	ChEMBL.	9871681

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	23755850

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: CHEMBL2367911

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 1744355