TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 410.392 | Formula: C22H17F3N4O
H donors: 1 H acceptors: 2 LogP: 3.32 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=c1cc(ccn1c1ccn2c(c1)nc1c2CNCC1)c1ccc(cc1)C(F)(F)F
InChi: 1S/C22H17F3N4O/c23-22(24,25)16-3-1-14(2-4-16)15-6-9-28(21(30)11-15)17-7-10-29-19-13-26-8-5-18(19)27-20(29)12-17/h1-4,6-7,9-12,26H,5,8,13H2
InChiKey: YWUXVPBJILEYPK-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	melanin-concentrating hormone receptor 1	Starlite/ChEMBL	No 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
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0009	0.0822	0.5
Brugia malayi	nuclear receptor NHR-88	0.0009	0.0822	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0822	0.0822
Echinococcus granulosus	FTZ F1 alpha	0.0009	0.0822	0.0822
Schistosoma mansoni	retinoic acid receptor RXR	0.0009	0.0822	0.0822
Schistosoma mansoni	RAR-like nuclear receptor	0.0009	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0009	0.0822	0.0822
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	0.0822	0.0822
Brugia malayi	photoreceptor-specific nuclear receptor	0.0009	0.0822	0.0822
Schistosoma mansoni	tar DNA-binding protein	0.0059	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0009	0.0822	0.0822
Schistosoma mansoni	tar DNA-binding protein	0.0059	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0009	0.0822	0.0822
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0009	0.0822	0.0822
Echinococcus multilocularis	FTZ F1 alpha	0.0009	0.0822	0.0822
Echinococcus granulosus	tar DNA binding protein	0.0059	1	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0009	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0009	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0009	0.0822	0.0822
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0043	0.6965	0.6965
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	0.0822	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0822	0.0822
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0009	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	0.0822	0.0822
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0009	0.0822	0.0822
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0009	0.0822	0.0822
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0009	0.0822	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0009	0.0822	0.0822
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0009	0.0822	0.0822
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0043	0.6965	0.6965
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0009	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor-like 1	0.0009	0.0822	0.0822
Loa Loa (eye worm)	steroid hormone receptor	0.0009	0.0822	0.0822
Echinococcus multilocularis	tar DNA binding protein	0.0059	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0009	0.0822	0.0822
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0009	0.0822	0.0822
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0059	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0043	0.6965	0.6965
Schistosoma mansoni	tar DNA-binding protein	0.0059	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0009	0.0822	0.0822
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0009	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0009	0.0822	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0822	0.0822
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0009	0.0822	0.0822
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0009	0.0822	0.0822
Schistosoma mansoni	thyroid hormone receptor	0.0009	0.0822	0.0822
Brugia malayi	Steroid receptor seven-up type 2	0.0009	0.0822	0.0822
Brugia malayi	TAR-binding protein	0.0059	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0009	0.0822	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0009	0.0822	0.0822
Brugia malayi	steroid hormone receptor	0.0009	0.0822	0.0822
Schistosoma mansoni	tar DNA-binding protein	0.0059	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0043	0.6965	0.6965
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0043	0.6965	0.6965
Brugia malayi	ecdysteroid receptor	0.0009	0.0822	0.0822
Brugia malayi	nuclear hormone receptor	0.0009	0.0822	0.0822
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	0.0822	0.0822
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0009	0.0822	0.0822
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	0.0822	0.0822
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0009	0.0822	0.0822
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0043	0.6965	0.6965
Schistosoma mansoni	coup transcription factor	0.0009	0.0822	0.0822
Onchocerca volvulus		0.0009	0.0822	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0822	0.0822
Echinococcus multilocularis	ecdysone induced protein 78C	0.0009	0.0822	0.0822
Loa Loa (eye worm)	RNA binding protein	0.0059	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0009	0.0822	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0009	0.0822	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0043	0.6965	0.6965
Schistosoma mansoni	tar DNA-binding protein	0.0059	1	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0822	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0822	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0009	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0009	0.0822	0.0822
Schistosoma mansoni	thyroid hormone receptor	0.0009	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	0.0822	0.0822
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0009	0.0822	0.0822
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0043	0.6965	0.6965
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0043	0.6965	0.6965
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0009	0.0822	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0822	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0009	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0009	0.0822	0.0822
Loa Loa (eye worm)	TAR-binding protein	0.0059	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0059	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0009	0.0822	0.0822
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	0.0822	0.0822
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	0.0822	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0009	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	0.0822	0.0822

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 23 nM	BindingDB_Patents: Binding Assay. Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH-1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 µg protein) were incubated for 60 min at 25° C. with 1.4 µM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 µM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.	ChEMBL.	No reference

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: CHEMBL3651087

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1966665