Detailed information for compound 2003510

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.403 | Formula: C20H19FN6O
  • H donors: 2 H acceptors: 1 LogP: 1.78 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1nc2cccc3c2c([nH]1)n[nH]c3=O
  • InChi: 1S/C20H19FN6O/c21-13-4-6-14(7-5-13)27-10-8-26(9-11-27)12-17-22-16-3-1-2-15-18(16)19(23-17)24-25-20(15)28/h1-7H,8-12H2,(H,25,28)(H,22,23,24)
  • InChiKey: ODSUFHUQEPODHD-UHFFFAOYSA-N  

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
Trypanosoma congolense poly(ADP-ribose) polymerase, 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative 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
Echinococcus multilocularis poly (ADP ribose) polymerase 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 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
Trypanosoma cruzi poly(ADP-ribose) polymerase, 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
Echinococcus granulosus WGR domain containing protein 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
Echinococcus granulosus poly adp ribose polymerase 2 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
Echinococcus granulosus poly ADP ribose polymerase 1 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
Loa Loa (eye worm) poly(ADP-ribose) polymerase 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 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
Echinococcus multilocularis poly (ADP ribose) polymerase 1 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 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
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 ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], putative 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2-A, putative 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
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
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.018 0.5568 0.5
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.5269 0.4213
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.5269 0.5269
Echinococcus granulosus metabotropic glutamate receptor 2 0.0191 0.6046 0.6046
Brugia malayi metabotropic glutamate receptor type 2 0.0111 0.2525 0.3107
Loa Loa (eye worm) hypothetical protein 0.0132 0.3444 0.3308
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0207 0.6732 0.8736
Brugia malayi Metabotropic glutamate receptor precursor. 0.0228 0.7677 1
Schistosoma mansoni metabotropic glutamate receptor 0.0191 0.6046 0.6141
Loa Loa (eye worm) hypothetical protein 0.0281 1 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.1825 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0281 1 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.5269 0.5144
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.1825 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.1825 0.1656
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0068 0.0638 0.0444
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.026 0.9055 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.1825 0.0727
Trypanosoma brucei poly(adp-ribose) polymerase 0.0095 0.1825 0.5
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0191 0.6046 0.5163
Schistosoma mansoni metabotropic glutamate receptor 0.0111 0.2525 0.1625
Loa Loa (eye worm) glutamate receptor 0.0228 0.7677 0.7629
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.1825 0.1825
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.5269 0.5
Brugia malayi WGR domain containing protein 0.0174 0.5269 0.6778
Brugia malayi WGR domain containing protein 0.0095 0.1825 0.217
Loa Loa (eye worm) glutamate receptor 0.009 0.158 0.1406

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 31 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) = 31 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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