Detailed information for compound 1944122

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 337.422 | Formula: C18H23N7
  • H donors: 2 H acceptors: 5 LogP: 2.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCCCCc1nc(nc2c1c(N)c(c(n2)N)C#N)C(C)(C)C
  • InChi: 1S/C18H23N7/c1-18(2,3)17-23-12(8-6-4-5-7-9-19)13-14(21)11(10-20)15(22)24-16(13)25-17/h4-8H2,1-3H3,(H4,21,22,23,24,25)
  • InChiKey: GEAAUHDYHXGWQO-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

Species Target name Source Bibliographic reference
Staphylococcus aureus DNA ligase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) Get druggable targets OG5_131384 All targets in OG5_131384
Treponema pallidum DNA ligase (lig) Get druggable targets OG5_131384 All targets in OG5_131384
Chlamydia trachomatis DNA ligase Get druggable targets OG5_131384 All targets in OG5_131384
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig Get druggable targets OG5_131384 All targets in OG5_131384
Mycobacterium ulcerans NAD-dependent DNA ligase LigA Get druggable targets OG5_131384 All targets in OG5_131384
Schistosoma mansoni DNA ligase NAD-dependent Get druggable targets OG5_131384 All targets in OG5_131384
Mycobacterium tuberculosis DNA ligase [NAD dependent] LigA (polydeoxyribonucleotide synthase [NAD+]) Get druggable targets OG5_131384 All targets in OG5_131384
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 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0024 0.0254 0.0432
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0169 0.4152 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.0764 0.2789
Schistosoma mansoni hypothetical protein 0.0189 0.4674 0.625
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0339 0.0577
Echinococcus multilocularis lamin dm0 0.0027 0.0339 0.0434
Schistosoma mansoni intermediate filament proteins 0.0027 0.0339 0.0271
Echinococcus granulosus Aminotransferase class III 0.0024 0.0254 0.0246
Loa Loa (eye worm) hypothetical protein 0.0027 0.0326 0.0554
Onchocerca volvulus 0.0027 0.0339 1
Brugia malayi acetyltransferase, GNAT family protein 0.0146 0.3536 0.6009
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.0764 1
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0323 0.8288 1
Brugia malayi hypothetical protein 0.002 0.0143 0.0243
Echinococcus granulosus intermediate filament protein 0.0027 0.0339 0.0434
Loa Loa (eye worm) doublecortin family protein 0.002 0.0143 0.0243
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.3426 0.7247
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.011 0.2565 0.2034
Toxoplasma gondii DNA ligase (NAD+), putative 0.0092 0.208 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0169 0.4152 1
Schistosoma mansoni lipoxygenase 0.0083 0.1843 0.2345
Mycobacterium tuberculosis Conserved hypothetical protein 0.0027 0.0322 0.0172
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0119 0.2805 0.5875
Treponema pallidum DNA ligase (lig) 0.0183 0.4521 0.5
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0169 0.4152 0.4852
Schistosoma mansoni lamin 0.0027 0.0339 0.0271
Echinococcus multilocularis ornithine aminotransferase 0.0024 0.0254 0.0246
Echinococcus multilocularis ornithine aminotransferase 0.0024 0.0254 0.0246
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0146 0.3536 0.749
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.0764 0.137
Echinococcus granulosus geminin 0.0189 0.4674 1
Entamoeba histolytica hypothetical protein 0.011 0.2565 0.2034
Schistosoma mansoni lamin 0.0027 0.0339 0.0271
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0667 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0339 0.0577
Echinococcus multilocularis musashi 0.0027 0.0339 0.0434
Brugia malayi Doublecortin family protein 0.002 0.0143 0.0243
Loa Loa (eye worm) hypothetical protein 0.0027 0.0339 0.0577
Loa Loa (eye worm) acetyltransferase 0.0146 0.3536 0.6009
Brugia malayi intermediate filament protein 0.0027 0.0339 0.0577
Mycobacterium tuberculosis DNA ligase [NAD dependent] LigA (polydeoxyribonucleotide synthase [NAD+]) 0.0058 0.1154 0.2308
Mycobacterium ulcerans hypothetical protein 0.0169 0.4152 0.4852
Echinococcus granulosus lamin 0.0027 0.0339 0.0434
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0146 0.3536 0.4681
Schistosoma mansoni hypothetical protein 0.0189 0.4674 0.625
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.0764 0.2789
Mycobacterium tuberculosis Probable aminotransferase 0.0169 0.4152 1
Brugia malayi follicle stimulating hormone receptor 0.0234 0.5885 1
Brugia malayi Helix-hairpin-helix motif family protein 0.0027 0.0322 0.0547
Chlamydia trachomatis DNA ligase 0.0191 0.4743 1
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0156 0.3807 1
Echinococcus multilocularis Aminotransferase class III 0.0024 0.0254 0.0246
Onchocerca volvulus 0.0027 0.0339 1
Plasmodium falciparum ornithine aminotransferase 0.0024 0.0254 0.2129
Schistosoma mansoni lipoxygenase 0.0119 0.2805 0.3672
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0024 0.0254 0.0154
Echinococcus multilocularis lamin 0.0027 0.0339 0.0434
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0339 0.0577
Echinococcus granulosus ornithine aminotransferase 0.0024 0.0254 0.0246
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0323 0.8288 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0143 0.0243
Brugia malayi hypothetical protein 0.002 0.0143 0.0243
Echinococcus granulosus lamin dm0 0.0027 0.0339 0.0434
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0119 0.2805 0.5875
Schistosoma mansoni DNA ligase NAD-dependent 0.029 0.7392 1
Plasmodium vivax ornithine aminotransferase, putative 0.0024 0.0254 0.1799
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0234 0.5885 1
Echinococcus multilocularis geminin 0.0189 0.4674 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0169 0.4152 0.4852
Loa Loa (eye worm) hypothetical protein 0.002 0.0143 0.0243
Wolbachia endosymbiont of Brugia malayi excinuclease ABC subunit C 0.0027 0.0322 0.0189

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.35 uM Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase ChEMBL. 26463129

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

No literature references available for this target.

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