Detailed information for compound 1096256

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.696 | Formula: C30H44N4O2
  • H donors: 0 H acceptors: 2 LogP: 4.38 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C1(CCCCC1)CN(C(=O)C1CCCCC1)Cc1cc2ccccc2n(c1=O)C
  • InChi: 1S/C30H44N4O2/c1-31-17-19-34(20-18-31)30(15-9-4-10-16-30)23-33(29(36)24-11-5-3-6-12-24)22-26-21-25-13-7-8-14-27(25)32(2)28(26)35/h7-8,13-14,21,24H,3-6,9-12,15-20,22-23H2,1-2H3
  • InChiKey: PJVMTTZJMVQBDL-UHFFFAOYSA-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 S receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
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
Plasmodium falciparum histone acetyltransferase GCN5 0.0041 0.0456 0.5
Echinococcus granulosus tar DNA binding protein 0.0068 0.0946 0.0938
Schistosoma mansoni hypothetical protein 0.0066 0.0916 0.1429
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0155 0.2559 0.2553
Echinococcus granulosus geminin 0.0364 0.6413 0.641
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0018 0.0035 0.0026
Loa Loa (eye worm) hypothetical protein 0.0049 0.0607 0.1411
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0035 0.0054
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0066 0.0916 0.2139
Brugia malayi PHD-finger family protein 0.003 0.0258 0.0587
Schistosoma mansoni Smad4 0.0017 0.0009 0.0014
Brugia malayi acetyltransferase, GNAT family protein 0.0155 0.2553 0.5998
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0406 0.0398
Entamoeba histolytica hypothetical protein 0.0155 0.2559 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0143 0.0222
Echinococcus granulosus histone acetyltransferase KAT2B 0.0148 0.2428 0.2421
Loa Loa (eye worm) hypothetical protein 0.0066 0.0916 0.2139
Trypanosoma cruzi ISWI complex protein 0.0016 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0247 0.425 1
Brugia malayi TAR-binding protein 0.0068 0.0946 0.221
Loa Loa (eye worm) hypothetical protein 0.0193 0.3253 0.7649
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0066 0.0916 0.0908
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0946 0.1475
Schistosoma mansoni smad1 5 8 and 0.0017 0.0009 0.0014
Trichomonas vaginalis bromodomain-containing protein, putative 0.0047 0.0571 0.5
Entamoeba histolytica hypothetical protein 0.0155 0.2559 1
Leishmania major hypothetical protein, conserved 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0364 0.6413 1
Schistosoma mansoni bromodomain containing protein 0.0071 0.1014 0.158
Brugia malayi Bromodomain containing protein 0.0045 0.0522 0.1209
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0155 0.2553 0.2546
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0209 0.3547 0.8341
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Schistosoma mansoni hypothetical protein 0.0364 0.6413 1
Schistosoma mansoni hypothetical protein 0.0066 0.0916 0.1429
Brugia malayi RNA binding protein 0.0068 0.0946 0.221
Schistosoma mansoni hypothetical protein 0.0143 0.2329 0.3632
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0143 0.0134
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0105 0.0227
Echinococcus granulosus histone lysine methyltransferase setb 0.0018 0.0035 0.0026
Loa Loa (eye worm) bromodomain containing protein 0.0023 0.0115 0.0251
Trypanosoma cruzi ISWI complex protein 0.0016 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0946 0.221
Brugia malayi Bromodomain containing protein 0.0084 0.1244 0.2913
Brugia malayi hypothetical protein 0.0155 0.2559 0.6013
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0209 0.3547 0.8341
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.0571 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0946 0.1475
Loa Loa (eye worm) hypothetical protein 0.0018 0.0035 0.0061
Loa Loa (eye worm) latrophilin receptor protein 2 0.0066 0.0916 0.2139
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0067 0.0943 0.0935
Loa Loa (eye worm) hypothetical protein 0.0143 0.2329 0.547
Loa Loa (eye worm) hypothetical protein 0.0075 0.1091 0.2552
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Schistosoma mansoni hypothetical protein 0.0066 0.0916 0.1429
Echinococcus multilocularis geminin 0.0364 0.6413 0.641
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0066 0.0916 0.0908
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0018 0.0035 0.0026
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0066 0.0916 0.0908
Giardia lamblia Histone acetyltransferase GCN5 0.0041 0.0456 0.5
Echinococcus granulosus zinc finger protein 0.0025 0.0153 0.0144
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0035 0.0054
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0946 0.0938
Entamoeba histolytica hypothetical protein 0.0155 0.2559 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0406 0.0398
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0067 0.0943 0.0935
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.0571 0.5
Loa Loa (eye worm) hypothetical protein 0.0209 0.3547 0.8341
Brugia malayi Latrophilin receptor protein 2 0.0066 0.0916 0.2139
Loa Loa (eye worm) hypothetical protein 0.0041 0.0454 0.105
Echinococcus multilocularis zinc finger protein 0.0025 0.0153 0.0144
Echinococcus granulosus GPCR family 2 0.0066 0.0916 0.0908
Schistosoma mansoni smad 0.0017 0.0009 0.0014
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0155 0.2559 0.2553
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0066 0.0916 0.0908
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0035 0.0054
Schistosoma mansoni transcription factor LCR-F1 0.0155 0.2559 0.3991
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0143 0.0134
Schistosoma mansoni smad1 5 8 and 0.0017 0.0009 0.0014
Loa Loa (eye worm) hypothetical protein 0.0047 0.057 0.1322
Schistosoma mansoni hypothetical protein 0.0155 0.2559 0.3991
Trypanosoma brucei ISWI complex protein 0.0016 0 0.5
Schistosoma mansoni zinc finger protein 0.0025 0.0153 0.0239
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0009 0.0014
Brugia malayi latrophilin 2 splice variant baaae 0.0143 0.2329 0.547
Brugia malayi MH2 domain containing protein 0.0247 0.425 1
Loa Loa (eye worm) RNA binding protein 0.0068 0.0946 0.221
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.0571 0.5
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0047 0.0571 0.5
Echinococcus granulosus methyl CpG binding domain protein 2 0.0018 0.0035 0.0026
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0035 0.0054
Brugia malayi N-terminal motif family protein 0.0193 0.3253 0.7649
Echinococcus multilocularis GPCR, family 2 0.0066 0.0916 0.0908
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Entamoeba histolytica hypothetical protein 0.0155 0.2559 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0155 0.2553 0.3981
Loa Loa (eye worm) acetyltransferase 0.0155 0.2553 0.5998
Brugia malayi Calcitonin receptor-like protein seb-1 0.0209 0.3547 0.8341
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0946 0.221
Schistosoma mansoni hypothetical protein 0.0066 0.0916 0.1429
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0946 0.1475
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0193 0.3253 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0946 0.1475
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0946 0.1475
Schistosoma mansoni hypothetical protein 0.0022 0.0105 0.0164
Loa Loa (eye worm) transcription factor SMAD2 0.0247 0.425 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.0571 0.0563
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0946 0.221
Schistosoma mansoni smad1 5 8 and 0.0017 0.0009 0.0014

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 18 nM Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay ChEMBL. 20510609
Ratio (binding) = 10.6 Permeability of the compound assessed as MDR1-mediated directional transport ratio by cell based assay ChEMBL. 20510609

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

1 literature reference was collected for this gene.

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