TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 479.378 | Formula: C22H15F6N5O
H donors: 1 H acceptors: 4 LogP: 4.87 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1c(cc2n(c1C)nnn2)c1ccccc1)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi: 1S/C22H15F6N5O/c1-12-19(17(14-5-3-2-4-6-14)10-18-30-31-32-33(12)18)20(34)29-11-13-7-15(21(23,24)25)9-16(8-13)22(26,27)28/h2-10H,11H2,1H3,(H,29,34)
InChiKey: WTDKJBUIASFIOD-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

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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0101	0.0101
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0211	0.2273	0.2273
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0101	0.0101
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0453	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0048	0.0144	0.0144
Onchocerca volvulus		0.0803	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0072	0.0453	0.0453
Echinococcus granulosus	hexokinase type 2	0.0803	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0072	0.0453	0.0314
Onchocerca volvulus	Cathepsin L homolog	0.0072	0.0453	0.0314
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0211	0.2273	0.2273
Plasmodium falciparum	hexokinase	0.0803	1	1
Trypanosoma cruzi	hexokinase, putative	0.0803	1	1
Echinococcus granulosus	hexokinase	0.0803	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0187	0.1964	0.1964
Trypanosoma cruzi	cysteine peptidase, putative	0.0211	0.2273	0.2273
Loa Loa (eye worm)	fibroinase	0.0072	0.0453	0.0356
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0453	0.0453
Entamoeba histolytica	hexokinase 2	0.0803	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0453	1
Echinococcus multilocularis	cysteine protease	0.0072	0.0453	0.0453
Onchocerca volvulus		0.0803	1	1
Echinococcus granulosus	cathepsin l1	0.0048	0.0144	0.0144
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0453	1
Loa Loa (eye worm)	hexokinase	0.0249	0.2762	0.2688
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0072	0.0453	0.0356
Loa Loa (eye worm)	cysteine protease	0.0072	0.0453	0.0356
Plasmodium vivax	hexokinase, putative	0.0803	1	1
Loa Loa (eye worm)	hexokinase	0.0803	1	1
Echinococcus granulosus	hexokinase	0.0803	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0211	0.2273	0.2273
Trypanosoma cruzi	cysteine peptidase, putative	0.0211	0.2273	0.2273
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0453	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0453	1
Loa Loa (eye worm)	hypothetical protein	0.0548	0.6667	0.6634
Plasmodium vivax	vivapain-2	0.0072	0.0453	0.0453
Echinococcus multilocularis	hexokinase	0.0803	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0211	0.2273	0.2273
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0101	0.0101
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0453	1
Leishmania major	cathepsin L-like protease	0.0211	0.2273	0.1906
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0072	0.0453	0.0453
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0072	0.0453	0.0453
Onchocerca volvulus		0.0072	0.0453	0.0314
Leishmania major	cathepsin L-like protease	0.0211	0.2273	0.1906
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0453	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0072	0.0453	0.0453
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0072	0.0453	0.0356
Echinococcus multilocularis	hexokinase	0.0803	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0211	0.2273	0.2273
Echinococcus multilocularis	hexokinase type 2	0.0803	1	1
Onchocerca volvulus		0.0072	0.0453	0.0314
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0453	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0101	0.0101
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0211	0.2273	0.2273
Loa Loa (eye worm)	hypothetical protein	0.0255	0.2851	0.2778
Schistosoma mansoni	cathepsin F (C01 family)	0.0072	0.0453	0.0453
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0453	0.0453
Echinococcus multilocularis	cathepsin L cysteine protease	0.0072	0.0453	0.0453
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0211	0.2273	0.2273
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0211	0.2273	0.2273
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0453	0.0453
Entamoeba histolytica	cysteine proteinase, putative	0.0072	0.0453	0.0453
Onchocerca volvulus		0.0072	0.0453	0.0314
Plasmodium vivax	vivapain-2	0.0072	0.0453	0.0453
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0101	0.0101
Brugia malayi	cathepsin L-like precursor	0.0048	0.0144	0.0144
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0453	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0072	0.0453	0.0453
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0453	1
Echinococcus granulosus	cathepsin l1	0.0072	0.0453	0.0453
Entamoeba histolytica	cysteine protease, putative	0.0072	0.0453	0.0453
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0072	0.0453	0.0453
Onchocerca volvulus	Hexokinase homolog	0.0504	0.6094	0.6037
Loa Loa (eye worm)	hexokinase	0.0803	1	1
Treponema pallidum	hexokinase (hxk)	0.0803	1	0.5
Trypanosoma brucei	hexokinase	0.0803	1	1
Echinococcus multilocularis	hexokinase	0.0803	1	1
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0453	0.0453
Onchocerca volvulus		0.0072	0.0453	0.0314
Onchocerca volvulus		0.0803	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0211	0.2273	0.2273
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0211	0.2273	0.2273
Trypanosoma cruzi	hexokinase, putative	0.0803	1	1
Loa Loa (eye worm)	ctsf protein	0.0072	0.0453	0.0356
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0453	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0101	0.0101
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0211	0.2273	0.2273
Brugia malayi	Hexokinase family protein	0.0803	1	1
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0453	0.0453
Schistosoma mansoni	cathepsin F (C01 family)	0.0072	0.0453	0.0453
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0211	0.2273	0.2273
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0453	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0048	0.0144	0.0144
Leishmania major	hexokinase, putative	0.0803	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0453	1
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0453	0.0453
Echinococcus granulosus	hexokinase	0.0803	1	1
Schistosoma mansoni	hexokinase	0.0803	1	1
Loa Loa (eye worm)	hypothetical protein	0.0255	0.2851	0.2778
Brugia malayi	Hexokinase family protein	0.0504	0.6094	0.6094
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0453	1
Leishmania major	cathepsin L-like protease	0.0211	0.2273	0.1906
Toxoplasma gondii	hexokinase	0.0803	1	1
Onchocerca volvulus		0.0072	0.0453	0.0314
Onchocerca volvulus		0.0072	0.0453	0.0314
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0072	0.0453	0.0453
Echinococcus multilocularis	cysteine protease	0.0072	0.0453	0.0453
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0453	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0153	0.151	0.151
Brugia malayi	Cathepsin L-like precursor	0.0048	0.0144	0.0144
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0144	0.0044
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0453	1
Trypanosoma brucei	hexokinase	0.0803	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0072	0.0453	0.0453
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0453	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0101	0.0101
Entamoeba histolytica	cysteine proteinase, putative	0.0048	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0144	0.0044
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0144	0.3182
Onchocerca volvulus	Cathepsin F homolog	0.0072	0.0453	0.0314
Onchocerca volvulus		0.0072	0.0453	0.0314
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0072	0.0453	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0453	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0453	0.0356
Trypanosoma brucei	hexokinase, putative	0.0803	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0072	0.0453	0.0453
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0453	1
Loa Loa (eye worm)	hexokinase	0.0504	0.6094	0.6054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0072	0.0453	1
Brugia malayi	Cathepsin L-like precursor	0.0048	0.0144	0.0144
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0211	0.2273	0.2273
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0072	0.0453	0.0453
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0453	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0144	0.0044
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0453	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0453	1
Leishmania major	hexokinase, putative	0.0803	1	1
Brugia malayi	hexokinase type II	0.0255	0.2851	0.2851
Entamoeba histolytica	hexokinase 1	0.0803	1	1
Onchocerca volvulus		0.0504	0.6094	0.6037
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0144	0.3182
Brugia malayi	Hexokinase family protein	0.0249	0.2762	0.2762
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0453	1
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0453	0.0453
Loa Loa (eye worm)	hexokinase type II	0.0803	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 279 nM	Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins	ChEMBL.	21421318

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: CHEMBL1765503

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 1527243