TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 405.457 | Formula: C22H26F3N3O
H donors: 1 H acceptors: 1 LogP: 3.58 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Nc1cccc(c1)[C@H](N(C(=O)Cc1ccc(cc1)C(F)(F)F)C)CN1CCCC1
InChi: 1S/C22H26F3N3O/c1-27(21(29)13-16-7-9-18(10-8-16)22(23,24)25)20(15-28-11-2-3-12-28)17-5-4-6-19(26)14-17/h4-10,14,20H,2-3,11-13,15,26H2,1H3/t20-/m1/s1
InChiKey: LCMCIGAXNWMJSW-HXUWFJFHSA-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
Homo sapiens	opioid receptor, kappa 1	Starlite/ChEMBL	References

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
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0109	0.0122	0.0122
Leishmania major	glucose transporter/membrane transporter D2, putative	0.0074	0.0065	1
Brugia malayi	jmjC domain containing protein	0.004	0.0011	0.0543
Onchocerca volvulus		0.0074	0.0065	1
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Trypanosoma brucei	myo-inositol/proton symporter (MIT)	0.0074	0.0065	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0074	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Schistosoma mansoni	glucose transporter	0.0074	0.0065	0.7519
Schistosoma mansoni	sugar transporter	0.0074	0.0065	0.7519
Giardia lamblia	Sugar-proton symporter	0.0074	0.0065	1
Brugia malayi	major facilitator superfamily protein	0.0074	0.0065	0.3109
Echinococcus granulosus	jumonji domain containing protein	0.0047	0.0021	0.0021
Plasmodium falciparum	ataxin-2 like protein, putative	0.0058	0.004	0.6145
Echinococcus multilocularis	jumonji domain containing protein	0.0047	0.0021	0.0021
Echinococcus multilocularis	solute carrier family 22	0.0074	0.0065	0.0065
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0058	0.004	0.5485
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0.0065	0.5
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Giardia lamblia	Hexose transporter	0.0074	0.0065	1
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Trichomonas vaginalis	myo-inositol transporter, putative	0.0074	0.0065	0.5
Brugia malayi	Cytochrome P450 family protein	0.0163	0.0208	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Schistosoma mansoni	glucose transport protein	0.0074	0.0065	0.7519
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0074	0.0065	1
Echinococcus granulosus	solute carrier family 22	0.0074	0.0065	0.0065
Schistosoma mansoni	sugar transporter	0.0074	0.0065	0.7519
Loa Loa (eye worm)	cytochrome P450 family protein	0.0039	0.0009	0.0455
Brugia malayi	Cytochrome P450 family protein	0.0039	0.0009	0.0455
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Echinococcus granulosus	Solute carrier family 22 5	0.2422	0.3834	0.3834
Onchocerca volvulus		0.0074	0.0065	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0163	0.0208	1
Echinococcus multilocularis	thymidine phosphorylase	0.6264	1	1
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.6264	1	1
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Loa Loa (eye worm)	sugar transporter	0.0074	0.0065	0.3109
Trichomonas vaginalis	glucose transporter, putative	0.0074	0.0065	0.5
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0.0065	0.5
Loa Loa (eye worm)	major facilitator superfamily transporter	0.0074	0.0065	0.3109
Trypanosoma brucei	glucose transporter, putative	0.0074	0.0065	1
Onchocerca volvulus	Putative transporter	0.0074	0.0065	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Echinococcus multilocularis	solute carrier family 22	0.0074	0.0065	0.0065
Brugia malayi	hypothetical protein	0.0058	0.004	0.191
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Mycobacterium tuberculosis	Probable anthranilate phosphoribosyltransferase TrpD	0.1768	0.2784	0.2737
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Onchocerca volvulus		0.0074	0.0065	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0069	0.0057	0.2748
Plasmodium vivax	ataxin-2 like protein, putative	0.0058	0.004	0.6145
Mycobacterium ulcerans	sugar transporter	0.0074	0.0065	0.0055
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Brugia malayi	Major Facilitator Superfamily protein	0.0074	0.0065	0.3109
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0074	0.0065	1
Toxoplasma gondii	facilitative glucose transporter GT1	0.0074	0.0065	1
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Toxoplasma gondii	sugar transporter ST1	0.0074	0.0065	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Schistosoma mansoni	jumonji/arid domain-containing protein	0.004	0.0011	0.1313
Trypanosoma brucei	glucose transporter, putative	0.0074	0.0065	1
Toxoplasma gondii	sugar transporter ST2	0.0074	0.0065	1
Trypanosoma brucei	glucose transporter 2A	0.0074	0.0065	1
Onchocerca volvulus		0.0074	0.0065	1
Onchocerca volvulus		0.0074	0.0065	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Echinococcus multilocularis	solute carrier family 22	0.0074	0.0065	0.0065
Onchocerca volvulus		0.0074	0.0065	1
Brugia malayi	hypothetical protein	0.0038	0.0007	0.0319
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0074	0.0065	0.0065
Toxoplasma gondii	transporter, major facilitator family protein	0.0074	0.0065	1
Schistosoma mansoni	sugar transporter	0.0074	0.0065	0.7519
Trypanosoma cruzi	hexose transporter	0.0074	0.0065	1
Echinococcus granulosus	solute carrier family 22	0.0074	0.0065	0.0065
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.1768	0.2784	0.5
Plasmodium falciparum	major facilitator superfamily domain-containing protein, putative	0.0074	0.0065	1
Trypanosoma cruzi	glucose transporter, putative	0.0074	0.0065	1
Trypanosoma brucei	sugar transporter, putative	0.0074	0.0065	1
Loa Loa (eye worm)	major facilitator superfamily transporter	0.0074	0.0065	0.3109
Trichomonas vaginalis	glucose transporter, putative	0.0074	0.0065	0.5
Trypanosoma cruzi	hexose transporter, putative	0.0074	0.0065	1
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0074	0.0065	0.0065
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0074	0.0065	0.0065
Mycobacterium ulcerans	thymidine phosphorylase	0.6264	1	1
Onchocerca volvulus		0.0074	0.0065	1
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0.0065	0.5
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0074	0.0065	0.0065
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Onchocerca volvulus		0.0074	0.0065	1
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0074	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0074	0.0065	0.0065
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0.0065	0.5
Echinococcus multilocularis	synaptic vesicle 2 protein	0.0074	0.0065	0.0065
Trypanosoma cruzi	sugar transporter, putative	0.0074	0.0065	1
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Onchocerca volvulus		0.0074	0.0065	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0058	0.004	0.6145
Loa Loa (eye worm)	jmjC domain-containing protein	0.004	0.0011	0.0543
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0.0065	0.5
Onchocerca volvulus		0.0074	0.0065	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0038	0.1844
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Leishmania major	glucose transporter, lmgt3	0.0074	0.0065	1
Brugia malayi	hypothetical protein	0.0074	0.0065	0.3109
Trichomonas vaginalis	sugar transport protein, putative	0.0074	0.0065	0.5
Echinococcus granulosus	solute carrier family 22	0.0074	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Schistosoma mansoni	hypothetical protein	0.0074	0.0065	0.7519
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Leishmania major	hypothetical protein, conserved	0.0074	0.0065	1
Brugia malayi	Cytochrome P450 family protein	0.0039	0.0009	0.0455
Mycobacterium ulcerans	integral membrane transport protein	0.0074	0.0065	0.0055
Mycobacterium ulcerans	anthranilate phosphoribosyltransferase	0.1768	0.2784	0.2777
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Mycobacterium ulcerans	fusion protein of transposase for IS2606 and sialic acid-transport integral membrane protein NanT	0.0074	0.0065	0.0055
Echinococcus multilocularis	lysine specific demethylase 5A	0.004	0.0011	0.0011
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.004	0.0011	0.1313
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0058	0.004	0.5485
Brugia malayi	Sugar transporter family protein	0.0074	0.0065	0.3109
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0.0065	0.5
Brugia malayi	hypothetical protein	0.0074	0.0065	0.3109
Plasmodium falciparum	hexose transporter	0.0074	0.0065	1
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Onchocerca volvulus		0.0074	0.0065	1
Trypanosoma brucei	glucose transporter, putative	0.0074	0.0065	1
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Leishmania major	glucose transporter, lmgt1	0.0074	0.0065	1
Onchocerca volvulus		0.0074	0.0065	1
Trypanosoma brucei	glucose transporter, putative	0.0074	0.0065	1
Brugia malayi	Major Facilitator Superfamily protein	0.0074	0.0065	0.3109
Trypanosoma cruzi	hexose transporter, putative	0.0074	0.0065	1
Leishmania major	glucose transporter, lmgt2	0.0074	0.0065	1
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0074	0.0065	1
Onchocerca volvulus		0.0074	0.0065	1
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0.0065	0.5
Echinococcus granulosus	solute carrier family 22	0.0074	0.0065	0.0065
Schistosoma mansoni	glucose transport protein	0.0074	0.0065	0.7519
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Trypanosoma brucei	glucose transporter, putative	0.0074	0.0065	1
Echinococcus granulosus	lysine specific demethylase 5A	0.004	0.0011	0.0011
Trypanosoma brucei	glucose transporter, putative	0.0074	0.0065	1
Trichomonas vaginalis	glucose transporter, putative	0.0074	0.0065	0.5
Onchocerca volvulus		0.0074	0.0065	1
Trypanosoma brucei	glucose transporter, putative	0.0074	0.0065	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.004	0.191
Loa Loa (eye worm)	CYP4Cod1	0.0039	0.0009	0.0455
Brugia malayi	hypothetical protein	0.0074	0.0065	0.3109
Trypanosoma cruzi	hexose transporter, putative	0.0074	0.0065	1
Onchocerca volvulus		0.0074	0.0065	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0109	0.0122	0.0122
Loa Loa (eye worm)	sugar transporter	0.0074	0.0065	0.3109
Schistosoma mansoni	sugar transporter	0.0074	0.0065	0.7519
Echinococcus multilocularis	solute carrier family 22	0.0074	0.0065	0.0065
Trypanosoma brucei	PAB1-binding protein , putative	0.0058	0.004	0.5485
Wolbachia endosymbiont of Brugia malayi	major facilitator superfamily permease	0.0074	0.0065	0.5
Mycobacterium ulcerans	sugar-transport integral membrane protein SugI	0.0074	0.0065	0.0055
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0074	0.0065	0.0065
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0039	0.0009	0.0455
Brugia malayi	Sugar transporter family protein	0.0074	0.0065	0.3109
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Echinococcus multilocularis	Sugar transporter ERD6 protein	0.0074	0.0065	0.0065
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Schistosoma mansoni	jumonji domain containing protein	0.0087	0.0086	1
Leishmania major	myo-inositol/proton symporter (MIT)	0.0074	0.0065	1
Trypanosoma brucei	glucose transporter 1E	0.0074	0.0065	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0058	0.004	0.6145
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Brugia malayi	major facilitator superfamily protein	0.0074	0.0065	0.3109
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0.0065	0.5
Plasmodium vivax	sugar transporter, putative	0.0074	0.0065	1
Onchocerca volvulus		0.0074	0.0065	1
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0065	0.3109
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Toxoplasma gondii	sugar transporter ST3	0.0074	0.0065	1
Trypanosoma cruzi	hexose transporter, putative	0.0074	0.0065	1
Trichomonas vaginalis	sugar transporter, putative	0.0074	0.0065	0.5
Brugia malayi	Major Facilitator Superfamily protein	0.0074	0.0065	0.3109
Echinococcus granulosus	Sugar transporter ERD6 protein	0.0074	0.0065	0.0065
Plasmodium vivax	hexose transporter	0.0074	0.0065	1
Echinococcus granulosus	synaptic vesicle 2 protein	0.0074	0.0065	0.0065
Brugia malayi	jmjC domain containing protein	0.0109	0.0122	0.5872
Trypanosoma brucei	glucose transporter, putative	0.0074	0.0065	1
Schistosoma mansoni	glucose transport protein	0.0074	0.0065	0.7519
Schistosoma mansoni	nuclear transcription factor X-box binding 1 (nfx1)	0.0074	0.0065	0.7519
Leishmania major	hypothetical protein, conserved	0.0058	0.004	0.5485
Brugia malayi	Sugar transporter family protein	0.0074	0.0065	0.3109

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.31 nM	Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor	ChEMBL.	15686919
Ki (binding)	= 0.31 nM	Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor	ChEMBL.	15686919
Ratio (binding)	= 110	Selectivity ratio of inhibition of kappa opioid receptor to that of mu receptor was determined	ChEMBL.	15686919
Ratio (binding)	= 130	Selectivity ratio of inhibition of kappa opioid receptor to that of delta receptor was determined	ChEMBL.	15686919

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: CHEMBL183248

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 320905