Detailed information for compound 1774492

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 268.31 | Formula: C16H16N2O2
  • H donors: 2 H acceptors: 1 LogP: 1.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1COc2c(N1)cc(cc2)CNCc1ccccc1
  • InChi: 1S/C16H16N2O2/c19-16-11-20-15-7-6-13(8-14(15)18-16)10-17-9-12-4-2-1-3-5-12/h1-8,17H,9-11H2,(H,18,19)
  • InChiKey: QNWJOUJOOHISIZ-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, 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
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
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
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, 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
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 granulosus poly adp ribose polymerase 2 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 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, 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
Brugia malayi 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, 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
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
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
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
Schistosoma japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], putative Get druggable targets OG5_128423 All targets in OG5_128423
Neospora caninum 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2-A, putative 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
Trichomonas vaginalis DNA helicase recq, putative 0.0023 0.0638 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.3495 0.3953
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.4753 0.4717
Schistosoma mansoni DNA helicase recq5 0.0023 0.0638 0.0638
Echinococcus granulosus muscleblind protein 0.0165 0.8737 0.8728
Echinococcus granulosus bloom syndrome protein 0.0023 0.0638 0.0574
Loa Loa (eye worm) TAR-binding protein 0.0073 0.3495 0.3953
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0023 0.0638 0.0574
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0066 0.3103 0.3055
Loa Loa (eye worm) hypothetical protein 0.0023 0.0624 0.0641
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0023 0.0638 0.5
Schistosoma mansoni tar DNA-binding protein 0.0073 0.3495 0.3495
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.9194 1
Entamoeba histolytica hypothetical protein 0.0013 0.0068 0.0074
Trichomonas vaginalis DNA helicase recq, putative 0.0023 0.0638 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0638 0.0666
Echinococcus multilocularis muscleblind protein 1 0.0165 0.8737 0.8728
Schistosoma mansoni hypothetical protein 0.0188 1 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0023 0.0638 0.0034
Echinococcus granulosus tar DNA binding protein 0.0073 0.3495 0.3451
Schistosoma mansoni tar DNA-binding protein 0.0073 0.3495 0.3495
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.9194 0.9194
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0023 0.0638 0.0034
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0068 0.3222 0.3638
Entamoeba histolytica hypothetical protein 0.0013 0.0068 0.0074
Entamoeba histolytica zinc finger protein, putative 0.0013 0.0068 0.0074
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.3103 0.5
Brugia malayi RNA binding protein 0.0073 0.3495 0.3755
Entamoeba histolytica hypothetical protein 0.0013 0.0068 0.0074
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0066 0.3103 0.3103
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.4753 0.4753
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.2849 0.3208
Echinococcus granulosus poly (ADP ribose) polymerase 0.0027 0.0868 0.0805
Brugia malayi Bloom's syndrome protein homolog 0.0023 0.0638 0.0624
Schistosoma mansoni tar DNA-binding protein 0.0073 0.3495 0.3495
Brugia malayi TAR-binding protein 0.0073 0.3495 0.3755
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.018 0.958 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0023 0.0638 0.0657
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.9194 0.9189
Echinococcus granulosus poly (ADP ribose) polymerase 0.0027 0.0868 0.0805
Schistosoma mansoni hypothetical protein 0.0188 1 1
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.4753 0.4717
Entamoeba histolytica hypothetical protein 0.0027 0.0868 0.0944
Trypanosoma brucei DNA repair protein, putative 0.0023 0.0624 0.0000000012993
Entamoeba histolytica recQ family helicase, putative 0.0023 0.0638 0.0694
Echinococcus multilocularis tar DNA binding protein 0.0073 0.3495 0.3451
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0638 0.0624
Loa Loa (eye worm) hypothetical protein 0.0165 0.8737 1
Echinococcus multilocularis poly (ADP ribose) polymerase 0.004 0.1599 0.1541
Schistosoma mansoni DNA helicase recq1 0.0023 0.0638 0.0638
Loa Loa (eye worm) RecQ helicase 0.0023 0.0638 0.0657
Trichomonas vaginalis DNA helicase recq1, putative 0.0023 0.0638 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0023 0.0638 0.5
Giardia lamblia Sgs1 DNA helicase, putative 0.0023 0.0638 0.5
Loa Loa (eye worm) RNA binding protein 0.0073 0.3495 0.3953
Brugia malayi Muscleblind-like protein 0.0165 0.8737 0.9499
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0066 0.3103 0.5
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0638 0.0624
Echinococcus granulosus poly (ADP ribose) polymerase 0.0027 0.0868 0.0805
Onchocerca volvulus DNA ligase 3 homolog 0.0023 0.0624 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.3495 0.3495
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.3495 0.3755
Loa Loa (eye worm) hypothetical protein 0.0165 0.8737 1
Brugia malayi WGR domain containing protein 0.0095 0.4753 0.5133
Echinococcus multilocularis geminin 0.0188 1 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.4753 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0082 0.4022 0.4022
Echinococcus granulosus WGR domain containing protein 0.0054 0.2399 0.2347
Echinococcus multilocularis bloom syndrome protein 0.0023 0.0638 0.0574
Echinococcus granulosus poly (ADP ribose) polymerase 0.0054 0.2399 0.2347
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0066 0.3103 1
Entamoeba histolytica hypothetical protein 0.0013 0.0068 0.0074
Brugia malayi WGR domain containing protein 0.0174 0.9194 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.3103 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.6841 0.7813
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0066 0.3103 0.3055
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0023 0.0638 0.0056
Trypanosoma brucei poly(adp-ribose) polymerase 0.0095 0.4753 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0023 0.0638 0.0574
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.4753 1
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0012 0.00000000053643 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0638 0.0657
Schistosoma mansoni tar DNA-binding protein 0.0073 0.3495 0.3495
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0023 0.0638 0.0574
Leishmania major DNA repair protein, putative 0.0023 0.0624 0.0000000021643
Loa Loa (eye worm) hypothetical protein 0.0095 0.4753 0.5404
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0638 0.0666
Schistosoma mansoni tankyrase 0.0013 0.0068 0.0068
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.9194 0.9189
Trypanosoma cruzi DNA repair protein, putative 0.0023 0.0624 0.0000000012993
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0066 0.3103 0.3325
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0023 0.0638 0.0574
Echinococcus multilocularis muscleblind protein 0.0165 0.8737 0.8728

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 11 uM Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay ChEMBL. 23850199

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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