Detailed information for compound 1086180

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.957 | Formula: C26H26ClN3O
  • H donors: 0 H acceptors: 2 LogP: 4.75 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C1(CCC(=O)N2C3CCCC2CC3)n2ccnc2c2c1cccc2
  • InChi: 1S/C26H26ClN3O/c27-19-10-8-18(9-11-19)26(15-14-24(31)30-20-4-3-5-21(30)13-12-20)23-7-2-1-6-22(23)25-28-16-17-29(25)26/h1-2,6-11,16-17,20-21H,3-5,12-15H2
  • InChiKey: HORZLDFSYQKFIK-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 multilocularis neuropeptide receptor A26 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 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
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
Echinococcus granulosus lamin dm0 0.0027 0.0261 0.0252
Brugia malayi intermediate filament protein 0.0027 0.0261 0.0795
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.01 0.0346
Brugia malayi Isocitrate dehydrogenase 0.0018 0.01 0.0228
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.1075 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.011 0.1796 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0034 0.0398 0.3057
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0114 0.0105
Trichomonas vaginalis CAMK family protein kinase 0.011 0.1796 1
Schistosoma mansoni hypothetical protein 0.0186 0.3173 0.9697
Loa Loa (eye worm) hypothetical protein 0.0013 0.0009 0.0031
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.2332 0.8098
Brugia malayi jmjC domain containing protein 0.0112 0.1818 0.6268
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.01 0.0091
Loa Loa (eye worm) hypothetical protein 0.0038 0.0477 0.1656
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0114 0.0082
Plasmodium falciparum histone acetyltransferase GCN5 0.0046 0.0611 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1075 1
Trichomonas vaginalis CAMK family protein kinase 0.0055 0.0775 0.393
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0099 0.009
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0529 0.1356
Trypanosoma cruzi polo-like protein kinase, putative 0.011 0.1796 1
Giardia lamblia Kinase, PLK 0.011 0.1796 1
Schistosoma mansoni hypothetical protein 0.0038 0.0477 0.1191
Echinococcus granulosus serine:threonine protein kinase PLK1 0.011 0.1796 0.1789
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.1075 0.3078
Echinococcus granulosus kinesin family 1 0.0213 0.3681 0.3675
Trypanosoma brucei polo-like protein kinase 0.011 0.1796 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1075 1
Echinococcus granulosus peregrin 0.0038 0.0474 0.0465
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0754 0.2618
Echinococcus multilocularis PHD finger protein rhinoceros 0.0034 0.0398 0.0389
Schistosoma mansoni ap endonuclease 0.0019 0.0114 0.0045
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0261 0.0906
Giardia lamblia PHD finger protein 15 0.0034 0.0398 0.169
Schistosoma mansoni hypothetical protein 0.0191 0.3269 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0035 0.0121
Brugia malayi MH2 domain containing protein 0.014 0.2332 0.8075
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Echinococcus multilocularis geminin 0.0191 0.3269 0.3263
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0754 0.2065
Echinococcus multilocularis kinesin family 1 0.0213 0.3681 0.3675
Echinococcus multilocularis lamin dm0 0.0027 0.0261 0.0252
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0099 0.009
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0034 0.0398 0.0942
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0261 0.0906
Trichomonas vaginalis CAMK family protein kinase 0.011 0.1796 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0754 0.2528
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.0642 0.0634
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.01 0.0091
Loa Loa (eye worm) hypothetical protein 0.0027 0.0261 0.0906
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0114 0.0082
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.1075 0.3078
Echinococcus granulosus PHD finger protein rhinoceros 0.0034 0.0398 0.0389
Plasmodium vivax histone acetyltransferase GCN5, putative 0.005 0.0687 1
Schistosoma mansoni lamin 0.0027 0.0261 0.051
Echinococcus granulosus intermediate filament protein 0.0027 0.0261 0.0252
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.011 0.1796 0.1789
Echinococcus granulosus lysine specific demethylase 5A 0.0041 0.0529 0.0521
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0802 0.2697
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0099 0.009
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0754 0.2065
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.011 0.1796 0.6236
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0112 0.1818 0.181
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.1075 0.1067
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0114 0.0277
Trichomonas vaginalis CAMK family protein kinase 0.011 0.1796 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0754 0.0746
Trichomonas vaginalis CAMK family protein kinase 0.011 0.1796 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0754 0.2065
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.1075 0.1067
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0112 0.1818 0.181
Brugia malayi isocitrate dehydrogenase 0.0018 0.01 0.0228
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1075 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.0261 0.051
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0754 0.0746
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0754 0.0746
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0754 0.0746
Schistosoma mansoni kinase 0.0056 0.0801 0.2215
Schistosoma mansoni lamin 0.0027 0.0261 0.051
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0114 0.0142
Schistosoma mansoni hypothetical protein 0.0191 0.3269 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.01 0.0091
Toxoplasma gondii exonuclease III APE 0.0019 0.0114 0.0142
Loa Loa (eye worm) jmjC domain-containing protein 0.0041 0.0529 0.1838
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.011 0.1796 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.01 0.0091
Brugia malayi Kinesin motor domain containing protein 0.0028 0.0281 0.0867
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0114 0.0394
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.1075 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.005 0.0687 0.3409
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0802 0.2697
Brugia malayi PHD-finger family protein 0.0034 0.0398 0.1276
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.2332 0.8098
Echinococcus granulosus geminin 0.0191 0.3269 0.3263
Toxoplasma gondii PHD-finger domain-containing protein 0.0034 0.0398 0.3057
Echinococcus granulosus GPCR family 2 0.0018 0.0099 0.009
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.1062 0.3689
Entamoeba histolytica acetyltransferase, GNAT family 0.0046 0.0611 0.2957
Schistosoma mansoni hypothetical protein 0.0034 0.0398 0.0942
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.01 0.0091
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0477 0.1554
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0099 0.0344
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.005 0.0687 0.6024
Onchocerca volvulus Serine\/threonine kinase homolog 0.011 0.1796 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0114 0.0236
Trichomonas vaginalis bromodomain-containing protein, putative 0.005 0.0687 0.3409
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0114 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0114 0.0082
Schistosoma mansoni ap endonuclease 0.0019 0.0114 0.0045
Entamoeba histolytica kinesin, putative 0.0028 0.0281 0.0997
Echinococcus granulosus jumonji domain containing protein 0.0047 0.0642 0.0634
Brugia malayi Bromodomain containing protein 0.0038 0.0474 0.1544
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0099 0.0226
Brugia malayi serine/threonine-protein kinase plk-2 0.011 0.1796 0.619
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0114 0.0271
Echinococcus granulosus histone acetyltransferase KAT2B 0.0165 0.2793 0.2786
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.1075 0.575
Schistosoma mansoni kinesin eg-5 0.0028 0.0281 0.0575
Plasmodium falciparum kinesin-5 0.0028 0.0281 0.3552
Trichomonas vaginalis CAMK family protein kinase 0.011 0.1796 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0802 0.2786
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.01 0.0002
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.005 0.0687 0.6024
Brugia malayi jmjC domain containing protein 0.0041 0.0529 0.1738
Onchocerca volvulus Alhambra homolog 0.0034 0.0398 0.0892
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.017 0.288 0.8771
Echinococcus multilocularis peregrin 0.0038 0.0474 0.0465
Trichomonas vaginalis CAMK family protein kinase 0.0055 0.0775 0.393
Trypanosoma cruzi polo-like protein kinase, putative 0.011 0.1796 1
Giardia lamblia Kinesin-5 0.0028 0.0281 0.0997
Trichomonas vaginalis CAMK family protein kinase 0.011 0.1796 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.017 0.288 0.2873
Loa Loa (eye worm) PHD-finger family protein 0.0034 0.0398 0.1382
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0261 0.0795
Loa Loa (eye worm) hypothetical protein 0.0034 0.0398 0.1382
Echinococcus granulosus histone acetyltransferase KAT2B 0.005 0.0687 0.0679
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.01 0.0091
Loa Loa (eye worm) hypothetical protein 0.0056 0.0802 0.2786
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0114 0.5
Plasmodium vivax kinesin-5 0.0028 0.0281 0.3092
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0099 0.0226
Loa Loa (eye worm) kinesin-like protein KLP2 0.0028 0.0281 0.0977
Schistosoma mansoni serine/threonine protein kinase 0.011 0.1796 0.5352
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0114 0.0082
Echinococcus multilocularis lamin 0.0027 0.0261 0.0252
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0529 0.1356
Loa Loa (eye worm) hypothetical protein 0.0058 0.0844 0.293
Trichomonas vaginalis CAMK family protein kinase 0.011 0.1796 1
Echinococcus multilocularis GPCR, family 2 0.0018 0.0099 0.009
Loa Loa (eye worm) hypothetical protein 0.0018 0.0099 0.0344
Giardia lamblia Histone acetyltransferase GCN5 0.0046 0.0611 0.2957
Echinococcus granulosus lamin 0.0027 0.0261 0.0252
Plasmodium vivax hypothetical protein, conserved 0.0034 0.0398 0.5076
Brugia malayi acetyltransferase, GNAT family protein 0.017 0.288 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0114 0.0105
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0099 0.009
Echinococcus multilocularis musashi 0.0027 0.0261 0.0252
Loa Loa (eye worm) hypothetical protein 0.0026 0.0252 0.0875
Loa Loa (eye worm) acetyltransferase 0.017 0.288 1
Schistosoma mansoni jumonji domain containing protein 0.0089 0.1398 0.4096
Plasmodium falciparum phd finger protein, putative 0.0034 0.0398 0.5831
Toxoplasma gondii kinesin motor domain-containing protein 0.0028 0.0281 0.1863
Echinococcus multilocularis lysine specific demethylase 5A 0.0041 0.0529 0.0521

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 95 nM Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay ChEMBL. 20615693
Ratio (binding) = 1.7 Permeability of the compound assessed as rat MDR1-mediated directional transport ratio by cell based assay ChEMBL. 20615693

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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