TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 514.503 | Formula: C26H28F6N2O2
H donors: 1 H acceptors: 1 LogP: 4.78 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=C1CCCN1[C@H]1CC[C@@](NC1)(CO[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccccc1
InChi: 1S/C26H28F6N2O2/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)36-16-24(19-6-3-2-4-7-19)10-9-22(15-33-24)34-11-5-8-23(34)35/h2-4,6-7,12-14,17,22,33H,5,8-11,15-16H2,1H3/t17-,22+,24-/m1/s1
InChiKey: RHVQKCNMAFZXCK-OUPRXKBMSA-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	tachykinin receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04224 tachykinin receptor 3, putative	Get druggable targets OG5_137770	All targets in OG5_137770

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
Onchocerca volvulus		0.0048	0.075	0.0901
Loa Loa (eye worm)	ctsf protein	0.0023	0.0005	0.0005
Brugia malayi	Trypsin family protein	0.0048	0.075	0.075
Loa Loa (eye worm)	hypothetical protein	0.0309	0.8317	0.8317
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0023	0.0005	0.0005
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0048	0.075	0.075
Toxoplasma gondii	diaminopimelate decarboxylase	0.0249	0.6563	1
Onchocerca volvulus		0.0309	0.8317	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0048	0.075	0.075
Loa Loa (eye worm)	hypothetical protein	0.0048	0.075	0.075
Loa Loa (eye worm)	ShTK domain-containing protein	0.0309	0.8317	0.8317
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0048	0.075	0.075
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0023	0.0005	0.0008
Schistosoma mansoni	cercarial elastase (S01 family)	0.0048	0.075	0.075
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0048	0.075	0.075
Schistosoma mansoni	hypothetical protein	0.0048	0.075	0.075
Mycobacterium tuberculosis	Diaminopimelate decarboxylase LysA (DAP decarboxylase)	0.0249	0.6563	0.5
Loa Loa (eye worm)	cysteine protease	0.0023	0.0005	0.0005
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0048	0.075	0.075
Plasmodium vivax	vivapain-2	0.0023	0.0005	0.0008
Trichomonas vaginalis	ornithine decarboxylase, putative	0.0249	0.6563	1
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0005	0.0005
Schistosoma mansoni	tyrosinase precursor	0.0309	0.8317	0.8317
Onchocerca volvulus		0.0023	0.0005	0.0006
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0005	0.5
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0005	0.0005
Echinococcus granulosus	glycoprotein Antigen 5	0.0048	0.075	0.075
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0005	0.0005
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0023	0.0005	0.0008
Onchocerca volvulus		0.0023	0.0005	0.0006
Echinococcus granulosus	cathepsin l1	0.0023	0.0005	0.0005
Brugia malayi	Trypsin family protein	0.0048	0.075	0.075
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0005	0.0005
Onchocerca volvulus	Cathepsin L homolog	0.0023	0.0005	0.0006
Schistosoma mansoni	cercarial elastase (S01 family)	0.0048	0.075	0.075
Onchocerca volvulus		0.0048	0.075	0.0901
Schistosoma mansoni	cercarial elastase (S01 family)	0.0048	0.075	0.075
Trichomonas vaginalis	diaminopimelate decarboxylase, putative	0.0249	0.6563	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0048	0.075	0.075
Mycobacterium leprae	PROBABLE DIAMINOPIMELATE DECARBOXYLASE LYSA (DAP DECARBOXYLASE)	0.0096	0.2129	0.5
Loa Loa (eye worm)	trypsin family protein	0.0048	0.075	0.075
Onchocerca volvulus		0.0309	0.8317	1
Trichomonas vaginalis	ornithine decarboxylase, putative	0.0089	0.1922	0.2923
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0023	0.0005	0.0005
Plasmodium vivax	vivapain-2	0.0023	0.0005	0.0008
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0023	0.0005	0.0005
Onchocerca volvulus		0.0048	0.075	0.0901
Schistosoma mansoni	tyrosinase precursor	0.0309	0.8317	0.8317
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0005	0.5
Loa Loa (eye worm)	tyrosinase 1	0.0309	0.8317	0.8317
Onchocerca volvulus	Cathepsin L homolog	0.0023	0.0005	0.0006
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0048	0.075	0.075
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0005	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0048	0.075	0.075
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0309	0.8317	0.8317
Echinococcus multilocularis	enteropeptidase	0.0048	0.075	0.075
Onchocerca volvulus		0.0048	0.075	0.0901
Brugia malayi	Papain family cysteine protease containing protein	0.0023	0.0005	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0048	0.075	0.075
Echinococcus multilocularis	transmembrane protease serine 3	0.0048	0.075	0.075
Echinococcus multilocularis	cysteine protease	0.0023	0.0005	0.0005
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.0005	0.0005
Onchocerca volvulus		0.0309	0.8317	1
Brugia malayi	Pyridoxal-dependent decarboxylase, pyridoxal binding domain containing protein	0.0249	0.6563	0.6563
Echinococcus multilocularis	glycoprotein Antigen 5	0.0048	0.075	0.075
Giardia lamblia	Ornithine decarboxylase	0.0249	0.6563	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0005	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.075	0.075
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0023	0.0005	0.0005
Schistosoma mansoni	cercarial elastase (S01 family)	0.0048	0.075	0.075
Onchocerca volvulus		0.0249	0.6563	0.7891
Brugia malayi	Trypsin family protein	0.0048	0.075	0.075
Echinococcus multilocularis	Mastin	0.0048	0.075	0.075
Plasmodium falciparum	S-adenosylmethionine decarboxylase/ornithine decarboxylase	0.0249	0.6563	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0048	0.075	0.075
Schistosoma mansoni	hypothetical protein	0.0048	0.075	0.075
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0367	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0048	0.075	0.075
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0048	0.075	0.075
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0005	0.0005
Loa Loa (eye worm)	fibroinase	0.0023	0.0005	0.0005
Echinococcus multilocularis	cathepsin L cysteine protease	0.0023	0.0005	0.0005
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0309	0.8317	0.8317
Brugia malayi	Trypsin family protein	0.0048	0.075	0.075
Echinococcus granulosus	transmembrane protease serine 3	0.0048	0.075	0.075
Schistosoma mansoni	cercarial elastase (S01 family)	0.0048	0.075	0.075
Loa Loa (eye worm)	pyridoxal-dependent decarboxylase	0.0249	0.6563	0.6563
Loa Loa (eye worm)	hypothetical protein	0.0048	0.075	0.075
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.0005	0.0005
Trichomonas vaginalis	ornithine decarboxylase, putative	0.0249	0.6563	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0023	0.0005	0.0005
Brugia malayi	Common central domain of tyrosinase family protein	0.0309	0.8317	0.8317
Brugia malayi	Trypsin-like protease protein 5	0.0048	0.075	0.075
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0048	0.075	0.075
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0023	0.0005	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0005	0.0005
Entamoeba histolytica	ornithine decarboxylase, putative	0.0249	0.6563	1
Onchocerca volvulus		0.0023	0.0005	0.0006
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0005	0.0005
Schistosoma mansoni	cercarial elastase (S01 family)	0.0048	0.075	0.075
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0309	0.8317	0.8317
Mycobacterium ulcerans	diaminopimelate decarboxylase LysA	0.0249	0.6563	1
Onchocerca volvulus		0.0023	0.0005	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0309	0.8317	0.8317
Leishmania major	ornithine decarboxylase, putative	0.0249	0.6563	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2129	0.3238
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0023	0.0005	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0048	0.075	0.075
Trichomonas vaginalis	pyridoxal-dependent decarboxylase, putative	0.0249	0.6563	1
Onchocerca volvulus		0.0309	0.8317	1
Plasmodium vivax	S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative	0.0249	0.6563	1
Trichomonas vaginalis	diaminopimelate decarboxylase, putative	0.0249	0.6563	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0048	0.075	0.075
Onchocerca volvulus		0.0048	0.075	0.0901
Brugia malayi	ShTK domain containing protein	0.0309	0.8317	0.8317
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0048	0.075	0.075
Trypanosoma brucei	ornithine decarboxylase	0.0249	0.6563	1
Onchocerca volvulus		0.0048	0.075	0.0901
Trypanosoma cruzi	cruzipain precursor, putative	0.0023	0.0005	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0048	0.075	0.075
Schistosoma mansoni	cercarial elastase (S01 family)	0.0048	0.075	0.075
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0048	0.075	0.075
Echinococcus granulosus	Mastin	0.0048	0.075	0.075
Schistosoma mansoni	cercarial elastase (S01 family)	0.0048	0.075	0.075
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0367	1	1
Onchocerca volvulus		0.0023	0.0005	0.0006
Onchocerca volvulus		0.0023	0.0005	0.0006
Onchocerca volvulus		0.0023	0.0005	0.0006
Loa Loa (eye worm)	ShTK domain-containing protein	0.0309	0.8317	0.8317
Echinococcus multilocularis	cysteine protease	0.0023	0.0005	0.0005
Echinococcus multilocularis	cathepsin L cysteine protease	0.0023	0.0005	0.0005
Brugia malayi	hypothetical protein	0.0048	0.075	0.075
Echinococcus granulosus	enteropeptidase	0.0048	0.075	0.075
Onchocerca volvulus	Cathepsin F homolog	0.0023	0.0005	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0048	0.075	0.075
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0367	1	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0367	1	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.075	0.075
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0309	0.8317	0.8317

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.26 nM	Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells	ChEMBL.	20846861

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: CHEMBL1270271

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 1258668