TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 422.459 | Formula: C23H26F4N2O
H donors: 0 H acceptors: 1 LogP: 4.23 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCC(CC1)(COCc1cc(cc(n1)C1(F)CC1)C(F)(F)F)c1ccccc1
InChi: 1S/C23H26F4N2O/c1-29-11-9-21(10-12-29,17-5-3-2-4-6-17)16-30-15-19-13-18(23(25,26)27)14-20(28-19)22(24)7-8-22/h2-6,13-14H,7-12,15-16H2,1H3
InChiKey: SQUYFZZDIQUCSM-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	solute carrier family 6 (neurotransmitter transporter), member 4	Starlite/ChEMBL	References
Homo sapiens	tachykinin receptor 1	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	ko:K04224 tachykinin receptor 3, putative	Get druggable targets OG5_137770	All targets in OG5_137770
Onchocerca volvulus		Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	norepinephrine/norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	solute carrier family 6 member 4	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	serotonin transporter b	Get druggable targets OG5_128364	All targets in OG5_128364
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Treponema pallidum	sodium- and chloride- dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Sodium-dependent noradrenaline transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter), member 4	630 aa	574 aa	31.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	Fxna peptidase (M28 family)	0.002	0.0261	0.0418
Schistosoma mansoni	sodium/chloride dependent transporter	0.0073	0.2037	0.326
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.0017	0.0018
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.002	0.0261	0.1282
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0017	0.0028
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.002	0.0261	0.0268
Onchocerca volvulus	Glutaminyl cyclase homolog	0.002	0.0261	0.1282
Onchocerca volvulus		0.002	0.0261	0.1282
Trypanosoma cruzi	glutaminyl cyclase, putative	0.002	0.0261	0.5
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.108	0.5305
Onchocerca volvulus		0.0073	0.2037	1
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.002	0.0261	0.0418
Brugia malayi	leucyl aminopeptidase	0.002	0.0261	0.1282
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.002	0.0261	0.0268
Brugia malayi	Peptidase family M28 containing protein	0.002	0.0261	0.1282
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0982	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0883	0.0883
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2037	0.2037
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2037	0.2037
Brugia malayi	nicalin	0.002	0.0261	0.1282
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.108	0.1108
Echinococcus multilocularis	serotonin transporter	0.0073	0.2037	0.2088
Schistosoma mansoni	nicalin (M28 family)	0.002	0.0261	0.0418
Trypanosoma brucei	glutaminyl cyclase, putative	0.002	0.0261	0.5
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.002	0.0261	0.1282
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0303	0.9752	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.108	0.5305
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0198	0.6247	1
Toxoplasma gondii	peptidase, M28 family protein	0.002	0.0261	1
Leishmania major	hypothetical protein, conserved	0.002	0.0261	0.5
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0073	0.2037	0.326
Onchocerca volvulus	Fxna peptidase homolog	0.002	0.0261	0.1282
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.0017	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2037	0.2037
Leishmania major	glutaminyl cyclase, putative	0.002	0.0261	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0261	0.0261
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0017	0.0017
Loa Loa (eye worm)	serotonin transporter b	0.0073	0.2037	0.2037
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0982	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.0017	0.0085
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1218	0.195
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0028	0.0509	1
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0017	0.0028
Onchocerca volvulus	Fxna peptidase homolog	0.002	0.0261	0.1282
Trypanosoma cruzi	glutaminyl cyclase, putative	0.002	0.0261	0.5
Loa Loa (eye worm)	hypothetical protein	0.0206	0.6495	0.6495
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.002	0.0261	0.0418
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1218	0.195
Treponema pallidum	sodium- and chloride- dependent transporter	0.0073	0.2037	0.5
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0073	0.2037	0.2037
Brugia malayi	FXNA	0.002	0.0261	0.1282
Loa Loa (eye worm)	leucyl aminopeptidase	0.002	0.0261	0.0261
Toxoplasma gondii	hypothetical protein	0.002	0.0261	1
Loa Loa (eye worm)	hypothetical protein	0.0282	0.9074	0.9074
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.0017	0.0018
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.002	0.0261	0.1282
Loa Loa (eye worm)	hypothetical protein	0.002	0.0261	0.0261
Echinococcus granulosus	serotonin transporter	0.0073	0.2037	1
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0028	0.0509	1
Onchocerca volvulus	Fxna peptidase homolog	0.002	0.0261	0.1282
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0017	0.0085
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.108	0.108
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0073	0.2037	1
Loa Loa (eye worm)	norepinephrine transporter	0.0073	0.2037	0.2037
Loa Loa (eye worm)	hypothetical protein	0.002	0.0261	0.0261
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.002	0.0261	0.0268

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.3 nM	Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis	ChEMBL.	23253443
IC50 (binding)	= 56 nM	Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis	ChEMBL.	23253443
IC50 (binding)	= 12 uM	Inhibition of human ERG	ChEMBL.	23253443

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: CHEMBL2333609

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 1730647