TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 556.54 | Formula: C26H27F3N8O3
H donors: 2 H acceptors: 6 LogP: 3.66 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1[C@H]1COC2(C1)CCCN(C2c1ccccc1)Cc1n[nH]c(n1)O)n1nnnc1C(F)(F)F
InChi: 1S/C26H27F3N8O3/c1-39-20-9-8-18(37-23(26(27,28)29)32-34-35-37)12-19(20)17-13-25(40-15-17)10-5-11-36(14-21-30-24(38)33-31-21)22(25)16-6-3-2-4-7-16/h2-4,6-9,12,17,22H,5,10-11,13-15H2,1H3,(H2,30,31,33,38)/t17-,22?,25?/m1/s1
InChiKey: LSRPAIIWDVLKSE-RVCSHAMNSA-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
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0037	0.2317	0.2317
Loa Loa (eye worm)	hypothetical protein	0.0041	0.3139	0.1071
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0078	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.0078	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0037	0.2317	0.2317
Loa Loa (eye worm)	steroid hormone receptor	0.0078	1	1
Brugia malayi	conserved hypotetical protein	0.0037	0.2317	0.2317
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0045	0.3902	0.3902
Brugia malayi	hypothetical protein	0.0037	0.2317	0.2317
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0078	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0037	0.2317	0.2317
Loa Loa (eye worm)	hypothetical protein	0.0041	0.3139	0.1071
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0078	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0037	0.2317	0.2317
Loa Loa (eye worm)	hypothetical protein	0.0078	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0078	1	1
Brugia malayi	steroid hormone receptor	0.0078	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0078	1	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0037	0.2317	0.2317
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0042	0.3265	0.1235
Onchocerca volvulus	Bile acid receptor homolog	0.0078	1	1
Brugia malayi	ecdysone receptor	0.0037	0.2317	0.2317
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0078	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0078	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0037	0.2317	0.2317
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0041	0.3139	0.1071
Schistosoma mansoni	nuclear receptor	0.0037	0.2317	0.2317
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0078	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0041	0.3139	0.3139
Loa Loa (eye worm)	hypothetical protein	0.0078	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0078	1	1
Loa Loa (eye worm)	hypothetical protein	0.0078	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0078	1	1
Loa Loa (eye worm)	hypothetical protein	0.0078	1	1
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0061	0.6933	0.6008
Loa Loa (eye worm)	hypothetical protein	0.0041	0.3139	0.1071
Schistosoma mansoni	zinc finger protein	0.0037	0.2317	0.2317
Brugia malayi	Metabotropic glutamate receptor precursor.	0.005	0.4779	0.4779
Brugia malayi	Nuclear hormone receptor-like 1	0.0041	0.3139	0.3139
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0078	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0078	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0078	1	1
Brugia malayi	nuclear receptor NHR-88	0.0037	0.2317	0.2317
Brugia malayi	orphan nuclear receptor NR2E1	0.0037	0.2317	0.2317
Brugia malayi	nuclear hormone receptor	0.0078	1	1
Loa Loa (eye worm)	hypothetical protein	0.0061	0.6933	0.6008
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0078	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0078	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0041	0.3139	0.3139
Brugia malayi	nuclear receptor RXR	0.0037	0.2317	0.2317
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0078	1	1
Brugia malayi	nuclear hormone receptor	0.0037	0.2317	0.2317
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0078	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0078	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0041	0.3139	0.3139
Loa Loa (eye worm)	hypothetical protein	0.0041	0.3139	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0078	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0078	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0078	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0078	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0037	0.2317	0.2317
Schistosoma mansoni	nuclear hormone receptor	0.0037	0.2317	0.2317
Echinococcus granulosus	ecdysone induced protein 78C	0.0078	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0078	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0078	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0078	1	1
Onchocerca volvulus		0.0078	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0078	1	1
Loa Loa (eye worm)	hypothetical protein	0.0078	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0078	1	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0042	0.3265	0.3265
Loa Loa (eye worm)	hypothetical protein	0.0041	0.3139	0.1071
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0078	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0037	0.2317	0.2317
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0078	1	1
Loa Loa (eye worm)	hypothetical protein	0.0078	1	1
Brugia malayi	nuclear receptor NHR-88	0.0078	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0078	1	1
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0057	0.6056	0.6056
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0078	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0078	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0078	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0078	1	1
Brugia malayi	tailless protein	0.0037	0.2317	0.2317
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0078	1	1
Brugia malayi	hypothetical protein	0.0041	0.3139	0.3139
Schistosoma mansoni	thyroid hormone receptor	0.0078	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0078	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0078	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0078	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0078	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0078	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0078	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0041	0.3139	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0078	1	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0061	0.6933	0.6008
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0041	0.3139	0.1071
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0078	1	1
Loa Loa (eye worm)	hypothetical protein	0.0078	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0078	1	1
Schistosoma mansoni	coup transcription factor	0.0078	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0078	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0078	1	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0037	0.2317	0.2317
Schistosoma mansoni	thyroid hormone receptor	0.0078	1	1
Loa Loa (eye worm)	glutamate receptor	0.005	0.4779	0.3204
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0078	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0078	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0078	1	1
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0042	0.3265	0.1235
Brugia malayi	hypothetical protein	0.0041	0.3139	0.3139
Loa Loa (eye worm)	hypothetical protein	0.0078	1	1
Brugia malayi	hypothetical protein	0.0037	0.2317	0.2317
Schistosoma mansoni	nuclear hormone receptor	0.0078	1	1
Brugia malayi	nuclear receptor RXR	0.0041	0.3139	0.3139
Brugia malayi	nuclear receptor NHR-67	0.0037	0.2317	0.2317
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0078	1	1
Schistosoma mansoni	nuclear receptor	0.0037	0.2317	0.2317

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.1 nM	Displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells	ChEMBL.	12217362
IC50 (binding)	= 0.1 nM	Displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells	ChEMBL.	12217362
Inhibition (functional)	= 6 %	Ability to inhibit the foot tapping in gerbil immediately following central infusion of GR 73632 (agonist), 5 min after intravenous administration of compound (1 mg/kg)	ChEMBL.	12217362

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: CHEMBL316141

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 151955