Detailed information for compound 155444

Basic information

Technical information
  • TDR Targets ID: 155444
  • Name: 1-methyl-4,7-dipropyl-6H-imidazo[4,5-e][1,4]d iazepine-5,8-dione
  • MW: 264.323 | Formula: C13H20N4O2
  • H donors: 0 H acceptors: 3 LogP: 1.09 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN1CC(=O)N(c2c(C1=O)n(C)cn2)CCC
  • InChi: 1S/C13H20N4O2/c1-4-6-16-8-10(18)17(7-5-2)12-11(13(16)19)15(3)9-14-12/h9H,4-8H2,1-3H3
  • InChiKey: FPQGMGQAKCZDDS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-methyl-4,7-dipropyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-quinone
  • 1-methyl-4,7-dipropyl-6H-imidazo[5,4-f][1,4]diazepine-5,8-dione
  • 1-methyl-4,7-dipropyl-6H-imidazo[5,4-f][1,4]diazepine-5,8-quinone
  • PDSP1_001138
  • PDSP2_001122

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
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0151 0.6767 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.5509 0.5509
Leishmania major hypothetical protein, conserved 0.0085 0.2133 0.5
Brugia malayi RNA binding protein 0.0133 0.5509 0.5509
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0151 0.6767 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0115 0.4202 0.3062
Brugia malayi Calcitonin receptor-like protein seb-1 0.0115 0.4202 0.4202
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5509 0.4626
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0197 1 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5509 0.4626
Toxoplasma gondii LsmAD domain-containing protein 0.0085 0.2133 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0197 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0085 0.2133 0.5
Loa Loa (eye worm) RNA binding protein 0.0133 0.5509 0.4626
Plasmodium falciparum ataxin-2 like protein, putative 0.0085 0.2133 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0085 0.2133 0.5
Brugia malayi hypothetical protein 0.0085 0.2133 0.2133
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0197 1 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5509 0.4626
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.1643 0.1643
Loa Loa (eye worm) hypothetical protein 0.0085 0.2133 0.0586
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0197 1 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5509 0.4626
Brugia malayi TAR-binding protein 0.0133 0.5509 0.5509
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0197 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0085 0.2133 0.5
Loa Loa (eye worm) TAR-binding protein 0.0133 0.5509 0.4626
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0197 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0197 1 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0151 0.6767 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0115 0.4202 0.4202
Mycobacterium ulcerans hypothetical protein 0.0151 0.6767 0.5
Schistosoma mansoni tar DNA-binding protein 0.0133 0.5509 0.4626
Plasmodium vivax ataxin-2 like protein, putative 0.0085 0.2133 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.5509 0.4626
Loa Loa (eye worm) hypothetical protein 0.0115 0.4202 0.3062
Mycobacterium tuberculosis Probable aminotransferase 0.0151 0.6767 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0085 0.2133 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0197 1 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0151 0.6767 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 23 % Inhibition of [3H]-NECA binding to Adenosine A2 receptor in rat striatal membrane ChEMBL. 2213834
Inhibition (binding) = 23 % Inhibition of [3H]-NECA binding to Adenosine A2 receptor in rat striatal membrane ChEMBL. 2213834
Inhibition (binding) = 40 % Inhibition of [3H]-PIA binding to Adenosine A1 receptor in rat cerebral cortical membrane ChEMBL. 2213834
Inhibition (binding) = 40 % Inhibition of [3H]-PIA binding to Adenosine A1 receptor in rat cerebral cortical membrane ChEMBL. 2213834
Ki (functional) = 170 uM Antagonism of N-ethylcarboxamido adenosine-stimulated adenylate cyclase associated with stimulation of Adenosine A2 receptor of rat PC12 membranes ChEMBL. 2213834
Ki (functional) = 170 uM Antagonism of N-ethylcarboxamido adenosine-stimulated adenylate cyclase associated with stimulation of Adenosine A2 receptor of rat PC12 membranes ChEMBL. 2213834
Ki (binding) > 250 uM Binding affinity for Adenosine A1 receptor from rat brain using [3H]-PIA as radioligand ChEMBL. 2213834
Ki (binding) > 250 uM Binding affinity for Adenosine A2 receptor from rat striatum using [3H]-NECA as radioligand ChEMBL. 2213834
Ki (binding) > 250 uM Binding affinity for Adenosine A1 receptor from rat brain using [3H]-PIA as radioligand ChEMBL. 2213834
Ki (binding) > 250 uM Binding affinity for Adenosine A2 receptor from rat striatum using [3H]-NECA as radioligand ChEMBL. 2213834

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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