Detailed information for compound 1071593

Basic information

Technical information
  • TDR Targets ID: 1071593
  • Name: (4-bromophenyl)-(1,2,3,4-tetrahydropyrido[1,2 -a]pyrimidin-5-ium-3-yl)methanone perchlorate
  • MW: 417.639 | Formula: C15H14BrClN2O5
  • H donors: 1 H acceptors: 5 LogP: 4.36 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[Cl](=O)(=O)=O.Brc1ccc(cc1)C(=O)C1CN=c2n(C1)cccc2
  • InChi: 1S/C15H13BrN2O.ClHO4/c16-13-6-4-11(5-7-13)15(19)12-9-17-14-3-1-2-8-18(14)10-12;2-1(3,4)5/h1-8,12H,9-10H2;(H,2,3,4,5)
  • InChiKey: YQDJVLYJBAPKDC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi beta-lactamase family protein 0.0037 0.0125 0.0321
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0113 0.3826 1
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0125 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0125 0.0326
Onchocerca volvulus 0.0037 0.0125 0.0326
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0114 0.3886 1
Onchocerca volvulus 0.0037 0.0125 0.0326
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.3826 1
Loa Loa (eye worm) beta-lactamase 0.0037 0.0125 0.0326
Echinococcus multilocularis jumonji domain containing protein 0.0048 0.0669 0.1721
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0125 0.0321
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.3826 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0125 0.0326
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0125 0.0321
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0828 0.2165
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0828 0.2132
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0113 0.3826 0.9845
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0828 0.2165
Toxoplasma gondii ABC1 family protein 0.0037 0.0125 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0042 0.0359 0.0939
Trypanosoma cruzi polo-like protein kinase, putative 0.0113 0.3826 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0125 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0042 0.0359 0.0925
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0113 0.3826 1
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0125 0.5
Onchocerca volvulus 0.0037 0.0125 0.0326
Echinococcus granulosus lysine specific demethylase 5A 0.0042 0.0359 0.0925
Loa Loa (eye worm) hypothetical protein 0.006 0.122 0.3189
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0114 0.3886 1
Schistosoma mansoni jumonji domain containing protein 0.009 0.2736 0.7152
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.3826 1
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.3826 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0125 0.0326
Mycobacterium ulcerans hypothetical protein 0.0037 0.0125 0.5
Brugia malayi jmjC domain containing protein 0.0042 0.0359 0.0925
Mycobacterium leprae Probable lipase LipE 0.0037 0.0125 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.3826 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0125 0.0326
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0125 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0113 0.3826 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0125 0.0326
Loa Loa (eye worm) jmjC domain-containing protein 0.0072 0.1819 0.4754
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.3826 1
Giardia lamblia Kinase, PLK 0.0113 0.3826 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0828 0.2165
Onchocerca volvulus Serine\/threonine kinase homolog 0.0113 0.3826 1
Mycobacterium ulcerans lipase LipD 0.0037 0.0125 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0828 0.2132
Trypanosoma brucei polo-like protein kinase 0.0113 0.3826 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0828 0.2132
Loa Loa (eye worm) hypothetical protein 0.0037 0.0125 0.0326
Loa Loa (eye worm) hypothetical protein 0.0037 0.0125 0.0326
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0125 0.0326
Schistosoma mansoni jumonji/arid domain-containing protein 0.0042 0.0359 0.0939
Schistosoma mansoni serine/threonine protein kinase 0.0113 0.3826 1
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.1031 0.245
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0828 0.2132
Brugia malayi beta-lactamase 0.0037 0.0125 0.0321
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.1031 0.245
Entamoeba histolytica serine/threonine protein kinase, putative 0.0113 0.3826 0.5
Brugia malayi jmjC domain containing protein 0.0114 0.3886 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0125 0.0321
Echinococcus granulosus jumonji domain containing protein 0.0048 0.0669 0.1721
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0113 0.3826 0.9845
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0828 0.2132
Schistosoma mansoni kinase 0.0057 0.1105 0.2887
Loa Loa (eye worm) hypothetical protein 0.0037 0.0125 0.0326
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0828 0.2165
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.3826 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0042 0.0359 0.0939
Brugia malayi serine/threonine-protein kinase plk-2 0.0113 0.3826 0.9845
Brugia malayi beta-lactamase family protein 0.0037 0.0125 0.0321
Mycobacterium ulcerans beta-lactamase 0.0037 0.0125 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 85 % Inhibition of human eNOS assessed as residual activity at 100 uM by Griess assay relative to control ChEMBL. 19144449
Activity (binding) = 86 % Inhibition of bovine eNOS expressed in insect Sf9 cells assessed as residual activity at 100 uM by Griess assay relative to control ChEMBL. 19144449
Activity (binding) = 88 % Inhibition of rat recombinant nNOS expressed in insect Sf9 cells assessed as residual activity at 100 uM by Griess assay relative to control ChEMBL. 19144449
Activity (binding) = 92 % Inhibition of mouse iNOS expressed in insect Sf9 cells assessed as residual activity at 100 uM by Griess assay relative to control ChEMBL. 19144449
Activity (binding) = 95 % Inhibition of human nNOS assessed as residual activity at 100 uM by Griess assay relative to control ChEMBL. 19144449
Activity (binding) = 110 % Inhibition of human iNOS expressed in insect Sf9 cells assessed as residual activity at 100 uM by Griess assay relative to control ChEMBL. 19144449

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.