Detailed information for compound 1959664

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.443 | Formula: C17H22F2N4O3S
  • H donors: 2 H acceptors: 4 LogP: 3.32 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCS(=O)(=O)NC[C@@H]1CC[C@H](CC1)Nc1onc(n1)c1ccc(c(c1)F)F
  • InChi: 1S/C17H22F2N4O3S/c1-2-27(24,25)20-10-11-3-6-13(7-4-11)21-17-22-16(23-26-17)12-5-8-14(18)15(19)9-12/h5,8-9,11,13,20H,2-4,6-7,10H2,1H3,(H,21,22,23)/t11-,13-
  • InChiKey: UPBJWRXHQFMCET-AULYBMBSSA-N  


Substructure search Similarity search

Network

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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 neuropeptide Y receptor Y5 Starlite/ChEMBL No references
Mus musculus neuropeptide Y receptor Y5 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0047 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 1 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0047 1 0.5
Plasmodium vivax RNA helicase-1, putative 0.0047 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0047 1 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0047 1 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0047 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0047 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0047 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0047 1 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0047 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0047 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0047 1 0.5
Plasmodium falciparum eukaryotic initiation factor 4A 0.0047 1 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0047 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0047 1 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0047 1 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0047 1 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0047 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0047 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0047 1 1
Treponema pallidum ATP-dependent RNA helicase 0.0047 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0047 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.22 nM BindingDB_Patents: Binding Assay. cDNA sequence encoding a mouse NPY Y5 receptor (Biochim. Biophys. Acta 1328:83-89, 1997) was cloned in a vector (pME18S, Takebe et al. Mol. Cell. Biol. 8, 8957). The obtained expression vector was transfected into CHO cells as a host by using Lipofect AMINE reagent (Trademark, Gico BRL Co., Ltd.) according to the instruction manual. The cells that stably express NPY Y5 receptor were obtained.The membranes prepared from the CHO cells expressing NPY Y5 receptor, the compound of this invention and 30,000 cpm [125I] peptide YY (60 pM of final concentration: Healthcare) were incubated in the assay buffer (20 mM HEPES-Hanks buffer containing 0.1% bovine serum albumin, pH 7.4) at 25° C. for 2 hours, and then the membrane was filtered from the mixture through a glass filter (GF/C) presoaked with 1% polyethyleneimine. After washing with 50 mM Tris-HCl buffer (pH 7.4), radioactivity retained on the filters was quantified with a gamma counter. ChEMBL. No reference
IC50 (binding) = 0.22 nM BindingDB_Patents: Binding Assay. cDNA sequence encoding a mouse NPY Y5 receptor (Biochim. Biophys. Acta 1328:83-89, 1997) was cloned in a vector (pME18S, Takebe et al. Mol. Cell. Biol. 8, 8957). The obtained expression vector was transfected into CHO cells as a host by using Lipofect AMINE reagent (Trademark, Gico BRL Co., Ltd.) according to the instruction manual. The cells that stably express NPY Y5 receptor were obtained.The membranes prepared from the CHO cells expressing NPY Y5 receptor, the compound of this invention and 30,000 cpm [125I] peptide YY (60 pM of final concentration: Healthcare) were incubated in the assay buffer (20 mM HEPES-Hanks buffer containing 0.1% bovine serum albumin, pH 7.4) at 25° C. for 2 hours, and then the membrane was filtered from the mixture through a glass filter (GF/C) presoaked with 1% polyethyleneimine. After washing with 50 mM Tris-HCl buffer (pH 7.4), radioactivity retained on the filters was quantified with a gamma counter. ChEMBL. No reference
IC50 (binding) = 0.86 nM BindingDB_Patents: Binding Assay. cDNA sequence encoding a human NPY Y5 receptor (WO96/16542) was cloned in a vector (pME18S, Takebe et al. Mol. Cell. Biol. 8, 466-472). The obtained expression vector was transfected into CHO cells as a host by using Lipofect AMINE reagent (Trademark, Inbitrogen) according to the instruction manual. The cells that stably express human NPY Y5 receptor were obtained.The membranes prepared from the CHO cells expressing human NPY Y5 receptor, the compound of this invention and 30,000 cpm [1251] peptide YY (60 pM of final concentration: Healthcare) were incubated in the assay buffer (20 mM HEPES-Hanks buffer containing 0.1% bovine serum albumin, pH 7.4) at 25° C. for 2 hours, and then the membrane was filtered from the mixture through a glassfilter (GF/C) presoaked with 1% polyethyleneimine. After washing with 50 mM Tris-HCl buffer (pH 7.4), radioactivity retained on the filters was quantified with a gamma counter. ChEMBL. No reference
IC50 (binding) = 0.86 nM BindingDB_Patents: Binding Assay. cDNA sequence encoding a human NPY Y5 receptor (WO96/16542) was cloned in a vector (pME18S, Takebe et al. Mol. Cell. Biol. 8, 466-472). The obtained expression vector was transfected into CHO cells as a host by using Lipofect AMINE reagent (Trademark, Inbitrogen) according to the instruction manual. The cells that stably express human NPY Y5 receptor were obtained.The membranes prepared from the CHO cells expressing human NPY Y5 receptor, the compound of this invention and 30,000 cpm [1251] peptide YY (60 pM of final concentration: Healthcare) were incubated in the assay buffer (20 mM HEPES-Hanks buffer containing 0.1% bovine serum albumin, pH 7.4) at 25° C. for 2 hours, and then the membrane was filtered from the mixture through a glassfilter (GF/C) presoaked with 1% polyethyleneimine. After washing with 50 mM Tris-HCl buffer (pH 7.4), radioactivity retained on the filters was quantified with a gamma counter. 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

Bibliographic References

No literature references available for this target.

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