Detailed information for compound 1058741

Basic information

Technical information
  • TDR Targets ID: 1058741
  • Name: N-[(1R,5S)-8-(5-hydroxypentyl)-8-azabicyclo[3 .2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline -3-carboxamide
  • MW: 425.564 | Formula: C25H35N3O3
  • H donors: 2 H acceptors: 3 LogP: 3.4 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCCCN1[C@@H]2CC[C@H]1C[C@H](C2)NC(=O)c1cc2ccccc2n(c1=O)C(C)C
  • InChi: 1S/C25H35N3O3/c1-17(2)28-23-9-5-4-8-18(23)14-22(25(28)31)24(30)26-19-15-20-10-11-21(16-19)27(20)12-6-3-7-13-29/h4-5,8-9,14,17,19-21,29H,3,6-7,10-13,15-16H2,1-2H3,(H,26,30)/t19-,20+,21-
  • InChiKey: XGECCXLAUKRJFF-WKCHPHFGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(1R,5S)-8-(5-hydroxypentyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-isopropyl-2-oxo-quinoline-3-carboxamide
  • N-[(1R,5S)-8-(5-hydroxypentyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-isopropyl-2-oxo-3-quinolinecarboxamide
  • N-[(1R,5S)-8-(5-hydroxypentyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-isopropyl-2-keto-quinoline-3-carboxamide
  • N-[(1R,5S)-8-(5-hydroxypentyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-yl-quinoline-3-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 4, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Get druggable targets OG5_133042 All targets in OG5_133042
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor 5-hydroxytryptamine (serotonin) receptor 4, G protein-coupled 388 aa 314 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0152 0.0094 0.1624
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0013 0.0018
Plasmodium falciparum basic transcription factor 3b, putative 0.0037 0.0014 0.0051
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0007 0.0025
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0152 0.0094 0.1916
Echinococcus granulosus transcription factor btf3 0.0037 0.0014 0.0285
Schistosoma mansoni transcription factor btf3 0.0037 0.0014 0.0285
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0000018693 0.0000025729
Plasmodium falciparum histone acetyltransferase GCN5 0.0041 0.0017 0.0062
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.3956 0.2723 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0007 0.0025
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0025 0.0034
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0025 0.2638
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0007 0.0025
Brugia malayi hypothetical protein 0.0082 0.0045 0.0062
Leishmania major telomerase reverse transcriptase, putative 0.3956 0.2723 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.3956 0.2723 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0007 0.0025
Brugia malayi Telomerase reverse transcriptase 1.0528 0.7265 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0000018693 0.0002
Brugia malayi hypothetical protein 0.0082 0.0045 0.0062
Trichomonas vaginalis bromodomain-containing protein, putative 0.0045 0.0019 1
Echinococcus multilocularis protection of telomeres protein 1 0.0414 0.0274 0.4764
Echinococcus granulosus histone acetyltransferase KAT2B 0.0148 0.0091 0.1855
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.085 0.0576 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0025 0.0034
Trypanosoma cruzi transcription factor btf3, putative 0.0037 0.0014 0.0051
Echinococcus multilocularis transcription factor btf3 0.0037 0.0014 0.0241
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0007 0.0025
Giardia lamblia Telomerase catalytic subunit 0.3956 0.2723 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.3956 0.2723 1
Toxoplasma gondii RNA-directed DNA polymerase 0.3956 0.2723 1
Trypanosoma brucei telomerase reverse transcriptase 0.3956 0.2723 1
Schistosoma mansoni hypothetical protein 0.0082 0.0045 0.0921
Brugia malayi acetyltransferase, GNAT family protein 0.0152 0.0094 0.0129
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0007 0.0025
Trypanosoma cruzi transcription factor btf3, putative 0.0037 0.0014 0.0051
Schistosoma mansoni hypothetical protein 0.0036 0.0013 0.0271
Loa Loa (eye worm) hypothetical protein 0.0036 0.0013 0.1417
Loa Loa (eye worm) acetyltransferase 0.0152 0.0094 1
Echinococcus granulosus microtubule associated protein 2 0.0723 0.0489 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0045 0.4809
Brugia malayi isocitrate dehydrogenase 0.0017 0.0000018693 0.0000025729
Leishmania major hypothetical protein, conserved 0.0026 0.0007 0.0025
Plasmodium vivax basic transcription factor 3b, putative 0.0037 0.0014 0.0051
Trypanosoma brucei transcription factor BTF3, putative 0.0037 0.0014 0.0051
Brugia malayi hypothetical protein 0.0026 0.0007 0.0009
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0045 0.0019 0.0071
Plasmodium falciparum telomerase reverse transcriptase 0.3956 0.2723 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0007 0.0025
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0045 0.0019 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.0019 0.0071
Entamoeba histolytica acetyltransferase, GNAT family 0.0041 0.0017 1
Echinococcus granulosus protection of telomeres protein 1 0.0414 0.0274 0.5618
Loa Loa (eye worm) hypothetical protein 0.0082 0.0045 0.4809
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.0019 0.0398
Echinococcus multilocularis microtubule associated protein 2 0.0723 0.0489 0.848
Loa Loa (eye worm) hypothetical protein 0.0052 0.0025 0.2638
Leishmania major basic transcription factor 3a, putative 0.0037 0.0014 0.0051
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0045 0.0019 0.0071
Brugia malayi beta-NAC-like protein 0.0037 0.0014 0.0019
Loa Loa (eye worm) hypothetical protein 0.0026 0.0007 0.073
Loa Loa (eye worm) ICD-1 protein 0.0037 0.0014 0.1486
Schistosoma mansoni microtubule-associated protein tau 0.0723 0.0489 1
Toxoplasma gondii NAC domain-containing protein 0.0037 0.0014 0.0051
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0000018693 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 7.6 Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay ChEMBL. 19663444
Intrinsic activity (binding) > 100 % Intrinsic activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay relative to serotonin ChEMBL. 19663444
Ki (binding) = 7.2 Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting ChEMBL. 19663444

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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