TDR Targets

Basic information

Technical information

TDR Targets ID: 170655
Name: 7-(dimethylamino)-1-hydroxy-1-(1-methylcyclop ropyl)-1-phenylhept-5-yn-2-one
MW: 299.407 | Formula: C19H25NO2
H donors: 1 H acceptors: 2 LogP: 2.45 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN(CC#CCCC(=O)C(C1(C)CC1)(c1ccccc1)O)C
InChi: 1S/C19H25NO2/c1-18(13-14-18)19(22,16-10-6-4-7-11-16)17(21)12-8-5-9-15-20(2)3/h4,6-7,10-11,22H,8,12-15H2,1-3H3
InChiKey: GOGZCNTWJQKPIH-UHFFFAOYSA-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

7-(dimethylamino)-1-hydroxy-1-(1-methylcyclopropyl)-1-phenyl-hept-5-yn-2-one
7-(dimethylamino)-1-hydroxy-1-(1-methylcyclopropyl)-1-phenyl-5-heptyn-2-one
7-dimethylamino-1-hydroxy-1-(1-methylcyclopropyl)-1-phenylhept-5-yn-2-one
7-dimethylamino-1-hydroxy-1-(1-methylcyclopropyl)-1-phenyl-hept-5-yn-2-one

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
Trypanosoma brucei	hypothetical protein, conserved	0.0443	0.334	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0046	0.0043	0.0037
Echinococcus multilocularis	SWI:SNF matrix associated	0.1244	1	1
Echinococcus granulosus	zinc finger protein Ran binding	0.0443	0.334	0.3311
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0037
Chlamydia trachomatis	DNA topoisomerase I	0.1244	1	0.5
Schistosoma mansoni	hypothetical protein	0.1244	1	1
Onchocerca volvulus		0.1244	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1244	1	1
Onchocerca volvulus		0.0443	0.334	0.3311
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0037
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0443	0.334	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0046	0.0043	0.0037
Brugia malayi	Animal haem peroxidase family protein	0.0046	0.0043	0.0037
Loa Loa (eye worm)	animal heme peroxidase	0.0046	0.0043	0.0037
Schistosoma mansoni	brg-1 associated factor	0.1244	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1244	1	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0037
Trypanosoma cruzi	hypothetical protein, conserved	0.0443	0.334	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.1244	1	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0443	0.334	0.3311
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0062	0.0179	0.0137
Echinococcus multilocularis	zinc finger protein Ran binding	0.0443	0.334	0.3311
Brugia malayi	Animal haem peroxidase family protein	0.0046	0.0043	0.0037
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0443	0.334	0.3336
Schistosoma mansoni	TRABID protein (C64 family)	0.0443	0.334	0.334
Loa Loa (eye worm)	hypothetical protein	0.0147	0.088	0.0875
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0037
Leishmania major	hypothetical protein, conserved	0.0443	0.334	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0443	0.334	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0037
Schistosoma mansoni	zinc finger protein	0.0443	0.334	0.334
Echinococcus multilocularis	ring and YY1 binding protein	0.0443	0.334	0.3311
Loa Loa (eye worm)	hypothetical protein	0.0443	0.334	0.3336
Onchocerca volvulus		0.0443	0.334	0.3311
Schistosoma mansoni	hypothetical protein	0.0443	0.334	0.334
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0037
Leishmania major	hypothetical protein, conserved	0.0443	0.334	0.5
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0443	0.334	0.5
Leishmania major	hypothetical protein, conserved	0.0443	0.334	0.5
Loa Loa (eye worm)	hypothetical protein	0.0443	0.334	0.3336
Echinococcus granulosus	Zinc finger RanBP2 type	0.0443	0.334	0.3311
Loa Loa (eye worm)	hypothetical protein	0.0443	0.334	0.3336
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0037
Plasmodium vivax	hypothetical protein, conserved	0.1244	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0037
Schistosoma mansoni	peroxidasin	0.0046	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0037
Schistosoma mansoni	peroxidasin	0.0046	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0037
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0443	0.334	0.3311
Brugia malayi	Peroxidasin	0.0046	0.0043	0.0037
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0443	0.334	0.3336
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0443	0.334	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0443	0.334	0.5
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0443	0.334	0.3311
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.1244	1	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0037
Trypanosoma cruzi	hypothetical protein, conserved	0.0443	0.334	0.5
Loa Loa (eye worm)	brahma associated protein	0.1244	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0046	0.0043	0.0037
Echinococcus granulosus	tumor protein p63	0.1002	0.7983	0.7974
Loa Loa (eye worm)	hypothetical protein	0.0443	0.334	0.3336
Loa Loa (eye worm)	blistered cuticle protein 3	0.0046	0.0043	0.0037
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0443	0.334	0.3311
Brugia malayi	YY1-associated factor 2	0.0443	0.334	0.3336
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0443	0.334	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0046	0.0043	0.0037
Leishmania major	hypothetical protein, conserved	0.0443	0.334	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0046	0.0043	0.0037
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.1244	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0443	0.334	0.3336
Schistosoma mansoni	RNA binding protein	0.0443	0.334	0.334
Chlamydia trachomatis	SWIB complex protein	0.1244	1	0.5
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.1244	1	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0037
Brugia malayi	SWIB/MDM2 domain containing protein	0.1244	1	1
Echinococcus granulosus	SWI:SNF matrix associated	0.1244	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0443	0.334	0.3336
Echinococcus multilocularis	SWI:SNF matrix associated	0.1244	1	1
Brugia malayi	Blistered cuticle protein 3	0.0046	0.0043	0.0037
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.1244	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0046	0.0043	0.0037
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.1244	1	1
Schistosoma mansoni	fusion	0.0443	0.334	0.334
Echinococcus multilocularis	tumor protein p63	0.1002	0.7983	0.7974
Onchocerca volvulus		0.0443	0.334	0.3311
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0062	0.0179	0.0137
Onchocerca volvulus		0.0147	0.088	0.0841
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0443	0.334	0.5
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0443	0.334	0.5
Leishmania major	hypothetical protein, conserved	0.0443	0.334	0.5
Echinococcus granulosus	ring and YY1 binding protein	0.0443	0.334	0.3311
Brugia malayi	brahma associated protein 60 kDa	0.1244	1	1
Onchocerca volvulus		0.0443	0.334	0.3311
Trichomonas vaginalis	conserved hypothetical protein	0.1244	1	0.5
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.1244	1	1
Brugia malayi	hypothetical protein	0.0046	0.0043	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0037
Trypanosoma cruzi	WLM domain containing protein, putative	0.0443	0.334	0.5
Schistosoma mansoni	hypothetical protein	0.1244	1	1
Schistosoma mansoni	hypothetical protein	0.1244	1	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0443	0.334	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0443	0.334	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0443	0.334	0.3336
Schistosoma mansoni	cellular tumor antigen P53	0.0147	0.088	0.088

Activities

Activity type	Activity value	Assay description	Source	Reference
Duration (functional)	= 291 min	Duration of action at which functional detrusor muscle contraction strength was measured using guinea pig model of cystometrogram	ChEMBL.	1920357
Kb (functional)	= 24 nM	Antimuscarinic effect determined by comparing ability to inhibit carbachol-induced guinea pig detrusor muscle contractions	ChEMBL.	1920357
Potency (functional)	= 0.28	Effect on in vivo functional detrusor muscle contraction strength using guinea pig model of cystometrogram	ChEMBL.	1920357

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: CHEMBL102761
PubChem: 15105879

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 170655