Detailed information for compound 1592026

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.549 | Formula: C23H28N12
  • H donors: 4 H acceptors: 0 LogP: 1.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)N/N=C/1\C(CC2C(=NN(/C/2=N\NC(=N)N)c2ccccc2)C)C(=NN1c1ccccc1)C
  • InChi: 1S/C23H28N12/c1-14-18(20(28-30-22(24)25)34(32-14)16-9-5-3-6-10-16)13-19-15(2)33-35(17-11-7-4-8-12-17)21(19)29-31-23(26)27/h3-12,18-19H,13H2,1-2H3,(H4,24,25,30)(H4,26,27,31)/b28-20-,29-21+
  • InChiKey: PWGQFMZHNFBVHG-QFYPEMSYSA-N  

Network

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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
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0881 0.9849 1
Brugia malayi Tnks protein 0.0111 0.0906 0.0919
Loa Loa (eye worm) hypothetical protein 0.0731 0.811 1
Echinococcus granulosus NEDD8 activating enzyme E1 catalytic subunit 0.0062 0.0339 0.0212
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0731 0.811 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0177 0.0218
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0177 0.0218
Onchocerca volvulus Tankyrase homolog 0.0111 0.0906 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0133 0.0135
Echinococcus granulosus poly ADP ribose polymerase 1 0.0881 0.9849 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0621 0.6822 0.6927
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0731 0.811 0.8234
Echinococcus multilocularis poly (ADP ribose) polymerase 0.0253 0.2554 0.2492
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0906 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0731 0.811 1
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0906 1
Echinococcus granulosus tankyrase 0.0111 0.0906 0.0795
Echinococcus granulosus poly (ADP ribose) polymerase 0.0142 0.1266 0.1166
Entamoeba histolytica hypothetical protein 0.0142 0.1266 0.0975
Schistosoma mansoni tankyrase 0.0111 0.0906 0.0919
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0133 0.0164
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0906 1
Leishmania major hypothetical protein, conserved 0.0043 0.0122 0.5
Loa Loa (eye worm) hypothetical protein 0.0524 0.5702 0.7031
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0542 0.5906 0.5
Brugia malayi Ectopic membrane ruffles in embryo protein 1 0.0062 0.0339 0.0345
Brugia malayi WGR domain containing protein 0.0731 0.811 0.8234
Schistosoma mansoni ubiquitin-activating enzyme E1C 0.0062 0.0339 0.0345
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0906 1
Loa Loa (eye worm) ectopic membrane ruffles in embryo protein 1 0.0062 0.0339 0.0418
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0906 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0177 0.018
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0133 0.0135
Loa Loa (eye worm) hypothetical protein 0.0043 0.0122 0.015
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0906 1
Echinococcus granulosus WGR domain containing protein 0.0374 0.3963 0.3942
Echinococcus granulosus poly (ADP ribose) polymerase 0.0142 0.1266 0.1166
Entamoeba histolytica hypothetical protein 0.0111 0.0906 0.0595
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0731 0.811 0.821
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0906 1
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0499 0.5413 0.6674
Brugia malayi WGR domain containing protein 0.0881 0.9849 1
Echinococcus multilocularis tankyrase 0.0111 0.0906 0.0795
Entamoeba histolytica hypothetical protein 0.0111 0.0906 0.0595
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0906 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0177 0.018
Echinococcus granulosus poly (ADP ribose) polymerase 0.0374 0.3963 0.3942
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0881 0.9849 1
Echinococcus granulosus poly adp ribose polymerase 2 0.0731 0.811 0.821
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0133 0.0135
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0906 1
Leishmania major DNA repair protein, putative 0.0043 0.0122 0.5
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0881 0.9849 1
Entamoeba histolytica hypothetical protein 0.0111 0.0906 0.0595
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0133 0.0135
Trypanosoma brucei poly(adp-ribose) polymerase 0.0731 0.811 1
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase 0.0542 0.5906 0.5
Loa Loa (eye worm) tnks protein 0.0111 0.0906 0.1117
Echinococcus granulosus poly (ADP ribose) polymerase 0.0232 0.2315 0.2246
Entamoeba histolytica zinc finger protein, putative 0.0111 0.0906 0.0595
Echinococcus multilocularis NEDD8 activating enzyme E1 catalytic subunit 0.0062 0.0339 0.0212
Entamoeba histolytica hypothetical protein 0.0111 0.0906 0.0595

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 16.21 % Inhibition of human recombinant CAMK2delta using tetramethylbenzidine as substrate at 10 uM by spectrophotometry analysis ChEMBL. 22112539

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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