TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 286.409 | Formula: C19H26O2
H donors: 0 H acceptors: 1 LogP: 5.36 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CCc1ccccc1)OC/C=C(\CCC=C(C)C)/C
InChi: 1S/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-11,14H,7,9,12-13,15H2,1-3H3/b17-14-
InChiKey: RNXGADQWNZYSFZ-VKAVYKQESA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Transient receptor potential cation channel subfamily A member 1	Starlite/ChEMBL	References
Rattus norvegicus	Transient receptor potential cation channel subfamily M member 8	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	ankyrin repeat protein	Get druggable targets OG5_132409	All targets in OG5_132409
Schistosoma japonicum	Transient receptor potential cation channel subfamily A member 1, putative	Get druggable targets OG5_132409	All targets in OG5_132409
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	Get druggable targets OG5_132409	All targets in OG5_132409
Schistosoma japonicum	Transient receptor potential cation channel subfamily A member 1, putative	Get druggable targets OG5_132409	All targets in OG5_132409
Schistosoma japonicum	Transient receptor potential cation channel subfamily A member 1, putative	Get druggable targets OG5_132409	All targets in OG5_132409
Echinococcus granulosus	ankyrin repeat protein	Get druggable targets OG5_132409	All targets in OG5_132409
Echinococcus multilocularis	transient receptor potential cation channel	Get druggable targets OG5_132409	All targets in OG5_132409
Schistosoma japonicum	ko:K04984 transient receptor potential cation channel, subfamily A, member 1, putative	Get druggable targets OG5_132409	All targets in OG5_132409
Echinococcus granulosus	transient receptor potential cation channel	Get druggable targets OG5_132409	All targets in OG5_132409

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	transient receptor potential cation channel	Transient receptor potential cation channel subfamily M member 8	1104 aa	1098 aa	25.1 %
Schistosoma mansoni	transient receptor potential cation channel subfamily m member	Transient receptor potential cation channel subfamily M member 8	1104 aa	1070 aa	24.6 %
Echinococcus multilocularis	transient receptor potential cation channel	Transient receptor potential cation channel subfamily M member 8	1104 aa	1095 aa	25.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	ap endonuclease	0.0019	0.0503	0.0531
Entamoeba histolytica	hypothetical protein	0.0037	0.1427	1
Entamoeba histolytica	hypothetical protein	0.0037	0.1427	1
Schistosoma mansoni	transient receptor potential channel	0.001	0.0015	0.0016
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0503	0.5
Echinococcus multilocularis	muscleblind protein 1	0.0154	0.7525	0.7525
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1896	0.1896
Schistosoma mansoni	ap endonuclease	0.0019	0.0503	0.0531
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1896	0.1896
Brugia malayi	hypothetical protein	0.0156	0.7618	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0121	0.5779	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0121	0.5779	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0503	0.5
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0503	0.0504
Brugia malayi	Muscleblind-like protein	0.0154	0.7525	0.9878
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0503	0.0661
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1896	0.2001
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0503	0.5
Onchocerca volvulus		0.0156	0.7618	0.5
Echinococcus granulosus	transient receptor potential cation channel	0.001	0.0015	0.0015
Echinococcus granulosus	transient receptor potential cation channel	0.0202	0.9985	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0121	0.5779	0.6098
Brugia malayi	hypothetical protein	0.0037	0.1427	0.1856
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0503	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1896	0.2474
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1896	0.2001
Entamoeba histolytica	hypothetical protein	0.0037	0.1427	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.7525	0.9878
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.0192	0.9477	1
Schistosoma mansoni	hypothetical protein	0.0037	0.1427	0.1505
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0121	0.5779	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0015	0.002
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0121	0.5779	0.5779
Echinococcus multilocularis	transient receptor potential cation channel	0.001	0.0015	0.0015
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0503	0.0642
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0121	0.5779	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1896	0.1899
Entamoeba histolytica	hypothetical protein	0.0037	0.1427	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0121	0.5779	0.6098
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0503	0.5
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0503	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.1427	0.1505
Echinococcus multilocularis	muscleblind protein	0.0154	0.7525	0.7525
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0503	0.5
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0121	0.5779	0.5788
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0503	0.0503
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.1427	0.1427
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0503	0.5
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0503	0.5
Echinococcus granulosus	muscleblind protein	0.0154	0.7525	0.7536
Echinococcus granulosus	ankyrin repeat protein	0.0192	0.9477	0.9491
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0121	0.5779	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.7525	0.9878
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1896	0.2489
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1896	0.1899
Echinococcus multilocularis	ankyrin repeat protein	0.0192	0.9477	0.9477
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0121	0.5779	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1896	0.2001
Echinococcus multilocularis	short transient receptor potential channel 6	0.001	0.0015	0.0015
Echinococcus granulosus	short transient receptor potential channel 6	0.001	0.0015	0.0015
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.1427	0.1429
Loa Loa (eye worm)	hypothetical protein	0.0156	0.7618	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0503	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 0.11 uM	Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry	ChEMBL.	25455494
Efficacy (binding)	< 10 %	Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry relative to ionomycin	ChEMBL.	25455494
Efficacy (binding)	< 10 %	Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry relative to ionomycin	ChEMBL.	25455494
Efficacy (binding)	= 93.5 %	Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry relative to AITC	ChEMBL.	25455494
IC50 (binding)	= 0.11 uM	Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry	ChEMBL.	25455494
IC50 (binding)	= 0.29 uM	Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry	ChEMBL.	25455494
IC50 (binding)	> 100 uM	Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry	ChEMBL.	25455494

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: CHEMBL3355297

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 942208