Detailed information for compound 2003503

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.459 | Formula: C20H26N6O3
  • H donors: 2 H acceptors: 2 LogP: 1.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCCN(CC1)Cc1nc2cccc3c2c([nH]1)n[nH]c3=O)OC(C)(C)C
  • InChi: 1S/C20H26N6O3/c1-20(2,3)29-19(28)26-9-5-8-25(10-11-26)12-15-21-14-7-4-6-13-16(14)17(22-15)23-24-18(13)27/h4,6-7H,5,8-12H2,1-3H3,(H,24,27)(H,21,22,23)
  • InChiKey: JTTLRBNLRMFNRV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens poly (ADP-ribose) polymerase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) poly(ADP-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2-A, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Neospora caninum hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (adp ribose) polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly ADP ribose polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma brucei poly(adp-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly adp ribose polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma brucei gambiense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma congolense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
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
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.016 0.0623 0.5
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.018 0.079 1
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.016 0.0623 0.0525
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.016 0.0623 0.0776
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0925 0.6801 1
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.016 0.0623 0.0603
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.016 0.0623 0.0623
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0671 0.4748 0.6935
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0318 0.1902 0.2685
Plasmodium falciparum phosphatidylinositol 3-kinase 0.016 0.0623 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0925 0.6801 1
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.0735 0.0638
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0666 0.4705 0.465
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0889 0.6508 0.9526
Entamoeba histolytica hypothetical protein 0.0767 0.5522 0.793
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1322 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.1163 0.8721 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0403 0.2584 0.3175
Loa Loa (eye worm) hypothetical protein 0.0364 0.2272 0.2516
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0318 0.1902 0.207
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.0104 0.0104
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0925 0.6801 1
Brugia malayi WGR domain containing protein 0.0174 0.0735 0.0942
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0682 0.484 0.6825
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0925 0.6801 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0318 0.1902 0.2685
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.0735 0.0638
Loa Loa (eye worm) phosphatidylinositol 3 0.0282 0.1609 0.1747
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.016 0.0623 0.0776
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.016 0.0623 0.0525
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0428 0.2787 0.2787
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0524 0.3561 1
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.016 0.0623 0.0525
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0666 0.4705 0.465
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0396 0.2534 0.3628
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0925 0.6801 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.04 0.0344
Loa Loa (eye worm) phosphatidylinositol 3-kinase catalytic subunit gamma 0.011 0.0219 0.0134
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0318 0.1902 0.207
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0682 0.484 0.6825
Loa Loa (eye worm) hypothetical protein 0.0666 0.4705 0.534
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.016 0.0623 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0423 0.2744 0.3433
Schistosoma mansoni phosphatidylinositol 4-kinase 0.016 0.0623 0.0623
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0318 0.1902 0.207
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.0735 0.0735
Leishmania major phosphatidylinositol 3-kinase, putative 0.016 0.0623 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0925 0.6801 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1322 1 1
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.0735 0.0181
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0282 0.1609 0.2248
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.016 0.0623 0.0776
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0925 0.6801 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0318 0.1902 0.207
Echinococcus multilocularis Zinc finger, PHD finger 0.016 0.0623 0.0525
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.016 0.0623 0.2889
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0318 0.1902 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0767 0.5522 0.793

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 51 nM BindingDB_Patents: Enzyme Assay. A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 µg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting. ChEMBL. No reference
IC50 (binding) = 51 nM Enzyme Assay BINDINGDB. No reference

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.

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