TDR Targets

Basic information

Technical information

TDR Targets ID: 1519066
Name: di(but-2-ynyl)-methyl-phenacylazanium bromide
MW: 334.251 | Formula: C17H20BrNO
H donors: 0 H acceptors: 1 LogP: 3.91 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC#CC[N+](CC(=O)c1ccccc1)(CC#CC)C.[Br-]
InChi: 1S/C17H20NO.BrH/c1-4-6-13-18(3,14-7-5-2)15-17(19)16-11-9-8-10-12-16;/h8-12H,13-15H2,1-3H3;1H/q+1;/p-1
InChiKey: SQNHYMQHNNTHEW-UHFFFAOYSA-M

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

di(but-2-ynyl)-methyl-phenacyl-ammonium bromide
di(but-2-ynyl)-methyl-phenacylammonium bromide
di(but-2-ynyl)-methyl-phenacyl-azanium bromide
N-but-2-ynyl-N-methyl-N-(2-oxo-2-phenylethyl)but-2-yn-1-aminium
SMR000306081
MLS000724487

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	beta tubulin	0.0059	0.9692	0.9344
Echinococcus multilocularis	Tubulin alpha 1 chain	0.006	1	1
Echinococcus granulosus	tubulin alpha chain	0.006	1	1
Echinococcus multilocularis	tubulin alpha chain	0.006	1	1
Brugia malayi	tubulin alpha chain - mouse	0.006	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.006	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.8711	0.7255
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Trypanosoma brucei	beta tubulin	0.0059	0.9692	0.9692
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Plasmodium falciparum	alpha tubulin 1	0.006	1	1
Schistosoma mansoni	tubulin subunit alpha	0.006	1	1
Schistosoma mansoni	tubulin subunit beta	0.0059	0.9692	0.9344
Leishmania major	alpha tubulin	0.006	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0059	0.9692	0.9344
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Schistosoma mansoni	tubulin subunit beta	0.0059	0.9692	0.9344
Loa Loa (eye worm)	tubulin beta-1 chain	0.0059	0.9692	0.9555
Echinococcus multilocularis	tubulin alpha chain	0.006	1	1
Entamoeba histolytica	tubulin alpha-1 chain	0.006	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0059	0.9692	0.9692
Leishmania major	alpha tubulin	0.006	1	1
Giardia lamblia	Beta tubulin	0.0059	0.9692	0.9344
Trichomonas vaginalis	tubulin alpha chain, putative	0.0043	0.5304	0.5304
Echinococcus granulosus	peroxisome assembly protein 26	0.006	1	1
Entamoeba histolytica	tubulin family protein	0.0059	0.9692	0.9344
Echinococcus multilocularis	tubulin beta 1 chain	0.0059	0.9692	0.9344
Schistosoma mansoni	tubulin subunit alpha	0.006	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.006	1	1
Echinococcus multilocularis	hypothetical protein	0.006	1	1
Toxoplasma gondii	beta-tubulin, putative	0.0059	0.9692	0.9344
Echinococcus multilocularis	tubulin alpha chain	0.006	1	1
Leishmania major	alpha tubulin	0.006	1	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0059	0.9692	0.9555
Trypanosoma cruzi	alpha tubulin, putative	0.006	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0059	0.9692	0.9344
Trypanosoma brucei	epsilon tubulin	0.0043	0.5304	0.5304
Loa Loa (eye worm)	alpha-tubulin	0.006	1	1
Plasmodium vivax	tubulin beta chain, putative	0.0059	0.9692	0.9344
Loa Loa (eye worm)	tubulin alpha chain	0.006	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.006	1	1
Brugia malayi	alpha-tubulin	0.006	1	1
Echinococcus granulosus	tubulin alpha chain	0.006	1	1
Entamoeba histolytica	tubulin alpha chain, putative	0.006	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.006	1	1
Trypanosoma brucei	alpha tubulin	0.006	1	1
Giardia lamblia	Alpha-tubulin	0.006	1	1
Trypanosoma brucei	beta tubulin	0.0059	0.9692	0.9692
Trichomonas vaginalis	tubulin beta chain, putative	0.006	1	1
Plasmodium falciparum	tubulin beta chain	0.0059	0.9692	0.9344
Loa Loa (eye worm)	tubulin beta-2A chain	0.0059	0.9692	0.9555
Trypanosoma brucei	alpha tubulin	0.006	1	1
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.006	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0043	0.5304	0.5304
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Brugia malayi	Tubulin alpha chain	0.006	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0059	0.9692	0.9344
Plasmodium vivax	tubulin alpha chain, putative	0.006	1	1
Brugia malayi	Tubulin alpha-2 chain	0.006	1	1
Toxoplasma gondii	beta tubulin	0.0059	0.9692	0.9344
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Trichomonas vaginalis	tubulin, putative	0.0059	0.9692	0.9692
Trichomonas vaginalis	tubulin gamma chain, putative	0.0059	0.9692	0.9692
Leishmania major	alpha tubulin	0.006	1	1
Trypanosoma brucei	epsilon tubulin	0.0043	0.5304	0.5304
Entamoeba histolytica	tubulin family protein	0.0059	0.9692	0.9344
Loa Loa (eye worm)	hypothetical protein	0.006	1	1
Brugia malayi	Tubulin gamma chain	0.0043	0.5304	0.5304
Trypanosoma brucei	alpha tubulin	0.006	1	1
Leishmania major	alpha tubulin	0.006	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0035	0.3088	0.3088
Echinococcus multilocularis	tubulin alpha 1C chain	0.006	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0059	0.9692	0.9344
Giardia lamblia	Alpha-tubulin	0.006	1	1
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.8711	0.7255
Echinococcus multilocularis	tubulin alpha chain	0.006	1	1
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Schistosoma mansoni	alpha tubulin	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.4696	0.2326
Echinococcus multilocularis	Tubulin alpha 1 chain	0.006	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0059	0.9692	0.9692
Loa Loa (eye worm)	tubulin gamma chain	0.0043	0.5304	0.3205
Echinococcus granulosus	beta tubulin	0.0059	0.9692	0.9344
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Echinococcus granulosus	tubulin beta 1 chain	0.0059	0.9692	0.9344
Loa Loa (eye worm)	tubulin alpha 2	0.0041	0.4696	0.2326
Loa Loa (eye worm)	alpha-tubulin	0.006	1	1
Echinococcus granulosus	beta tubulin	0.0059	0.9692	0.9344
Trypanosoma brucei	alpha tubulin	0.006	1	1
Schistosoma mansoni	tubulin subunit alpha	0.006	1	1
Leishmania major	alpha tubulin	0.006	1	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0059	0.9692	0.9344
Loa Loa (eye worm)	tubulin beta chain	0.0059	0.9692	0.9555
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.8711	0.7255
Echinococcus granulosus	tubulin alpha chain	0.006	1	1
Brugia malayi	Tubulin alpha-2 chain	0.006	1	1
Loa Loa (eye worm)	beta-tubulin	0.0059	0.9692	0.9555
Onchocerca volvulus		0.0024	0	0.5
Brugia malayi	beta-tubulin, identical	0.0059	0.9692	0.9692
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Loa Loa (eye worm)	tubulin alpha 2	0.0041	0.4696	0.2326
Loa Loa (eye worm)	tubulin alpha-2 chain	0.006	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.006	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.8711	0.7255
Toxoplasma gondii	beta-1 tubulin, putative	0.0059	0.9692	0.9344
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.8711	0.7255
Toxoplasma gondii	alpha tubulin TUBA1	0.006	1	1
Trypanosoma brucei	beta tubulin	0.0043	0.5304	0.5304
Loa Loa (eye worm)	BEN-1 protein	0.0059	0.9692	0.9555
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0059	0.9692	0.9692
Leishmania major	alpha tubulin	0.006	1	1
Schistosoma mansoni	tubulin subunit beta	0.0059	0.9692	0.9344
Schistosoma mansoni	tubulin subunit beta	0.0059	0.9692	0.9344
Echinococcus granulosus	tubulin alpha chain	0.006	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0059	0.9692	0.9344
Echinococcus multilocularis	Tubulin beta 2C chain	0.0059	0.9692	0.9344
Trichomonas vaginalis	tubulin beta chain, putative	0.006	1	1
Echinococcus multilocularis	beta tubulin	0.0059	0.9692	0.9344
Echinococcus granulosus	tubulin alpha 3 chain	0.006	1	1
Echinococcus granulosus	alpha tubulin	0.006	1	1
Echinococcus granulosus	tubulin subunit TubB	0.006	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.006	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0059	0.9692	0.9344
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.8711	0.8135
Echinococcus granulosus	tubulin alpha chain	0.006	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0041	0.4696	0.4696
Leishmania major	alpha tubulin	0.006	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.006	1	1
Toxoplasma gondii	alpha-tubulin I, putative	0.006	1	1
Echinococcus granulosus	tubulin subunit beta	0.0059	0.9692	0.9344
Brugia malayi	Tubulin beta-1 chain	0.0059	0.9692	0.9692
Echinococcus granulosus	Tubulin alpha 1 chain	0.006	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.8711	0.7255
Trichomonas vaginalis	tubulin epsilon chain, putative	0.006	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.006	1	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0059	0.9692	0.9344
Echinococcus granulosus	Tubulin alpha 1 chain	0.006	1	1
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Schistosoma mansoni	tubulin subunit beta	0.0059	0.9692	0.9344
Leishmania major	alpha tubulin	0.006	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.006	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0059	0.9692	0.9344
Giardia lamblia	Beta tubulin	0.0059	0.9692	0.9344
Schistosoma mansoni	alpha tubulin	0.006	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.006	1	1
Plasmodium falciparum	alpha tubulin 2	0.006	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0059	0.9692	0.9344
Trypanosoma cruzi	beta tubulin, putative	0.0059	0.9692	0.9344
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Echinococcus multilocularis	peroxisome assembly protein 26	0.006	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.006	1	1
Trypanosoma brucei	epsilon tubulin	0.0043	0.5304	0.5304
Trichomonas vaginalis	tubulin beta chain, putative	0.0059	0.9692	0.9692
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0041	0.4696	0.2326
Trichomonas vaginalis	tubulin gamma chain, putative	0.0043	0.5304	0.5304
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Leishmania major	alpha tubulin	0.006	1	1
Echinococcus multilocularis	tubulin subunit TubB	0.006	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.8711	0.8711
Schistosoma mansoni	alpha tubulin	0.006	1	1
Trypanosoma brucei	tubulin gamma chain	0.0043	0.5304	0.5304
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.8711	0.7255
Plasmodium vivax	tubulin alpha chain, putative	0.006	1	1
Giardia lamblia	Beta tubulin	0.0059	0.9692	0.9344
Leishmania major	alpha tubulin	0.006	1	1
Echinococcus multilocularis	tubulin alpha chain	0.006	1	1
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Leishmania major	alpha tubulin	0.006	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.006	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0059	0.9692	0.9344
Trypanosoma brucei	beta tubulin	0.0059	0.9692	0.9692
Trypanosoma brucei	beta tubulin	0.0059	0.9692	0.9692
Leishmania major	beta tubulin	0.0059	0.9692	0.9344
Schistosoma mansoni	tubulin subunit beta	0.0059	0.9692	0.9344
Loa Loa (eye worm)	BEN-1 protein	0.0059	0.9692	0.9555
Echinococcus multilocularis	tubulin alpha 3 chain	0.006	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0059	0.9692	0.9344
Echinococcus multilocularis	Tubulin alpha 1 chain	0.006	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference

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: CHEMBL1711160

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1519066