Detailed information for compound 2073100

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.367 | Formula: C20H17N3O3
  • H donors: 1 H acceptors: 2 LogP: 1.57 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCN(CC1)Cc1ccc2c(c1)c1n[nH]c(=O)c3c1c(o2)ccc3
  • InChi: 1S/C20H17N3O3/c24-13-6-8-23(9-7-13)11-12-4-5-16-15(10-12)19-18-14(20(25)22-21-19)2-1-3-17(18)26-16/h1-5,10H,6-9,11H2,(H,22,25)
  • InChiKey: IOKIRBHBKCBKDH-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
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 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
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 brucei gambiense poly(ADP-ribose) polymerase, 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
Echinococcus multilocularis poly (adp ribose) polymerase 2 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
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
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, 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
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
Schistosoma mansoni 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
Brugia malayi WGR domain containing protein 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 granulosus poly (ADP ribose) polymerase 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 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 cruzi poly(ADP-ribose) polymerase, 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 granulosus poly adp ribose polymerase 2 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
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
Echinococcus granulosus poly ADP ribose polymerase 1 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
Entamoeba histolytica hypothetical 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
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0403 0.5026 1
Trypanosoma brucei thymidine kinase 0.0754 1 1
Brugia malayi WGR domain containing protein 0.0095 0.0677 0.1347
Loa Loa (eye worm) thymidylate synthase 0.0403 0.5026 1
Echinococcus granulosus WGR domain containing protein 0.0054 0.0091 0.0181
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.045 0.5698 1
Leishmania major thymidine kinase, putative 0.0754 1 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.0677 0.1347
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0192 0.2039 0.146
Trichomonas vaginalis thymidine kinase, putative 0.0754 1 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0082 0.0495 0.0985
Trichomonas vaginalis thymidine kinase, putative 0.0754 1 1
Brugia malayi WGR domain containing protein 0.0174 0.1784 0.355
Giardia lamblia Thymidine kinase 0.0754 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.1198 0.2383
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.0677 0.1347
Trypanosoma cruzi thymidine kinase, putative 0.0754 1 1
Brugia malayi thymidylate synthase 0.0403 0.5026 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.045 0.5698 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.045 0.5698 0.5386
Echinococcus granulosus thymidylate synthase 0.0403 0.5026 1
Echinococcus granulosus poly (ADP ribose) polymerase 0.0054 0.0091 0.0181
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.045 0.5698 0.5386
Trichomonas vaginalis thymidine kinase, putative 0.0754 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0403 0.5026 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.045 0.5698 0.5
Echinococcus multilocularis thymidylate synthase 0.0403 0.5026 1
Trypanosoma cruzi thymidine kinase, putative 0.0754 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0047 0 0.5
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.1784 0.355
Brugia malayi hypothetical protein 0.0192 0.2039 0.4056
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.1784 0.355
Onchocerca volvulus 0.0403 0.5026 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0192 0.2039 0.4056
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0403 0.5026 1
Mycobacterium ulcerans thymidylate synthase 0.0403 0.5026 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.1784 0.355
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.0677 0.1347
Loa Loa (eye worm) hypothetical protein 0.0095 0.0677 0.1347
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0068 0.0296 0.0588

Activities

Activity type Activity value Assay description Source Reference
Drug metabolism (ADMET) Drug metabolism assessed as human recombinant FMO5-mediated ER-879123 formation in presence NADH at 10 uM after 60 mins by LC-MS/MS method ChEMBL. 20947616
Drug metabolism (ADMET) Drug metabolism assessed as human recombinant FMO1-mediated ER-879123 formation at 10 uM after 60 mins by LC-MS/MS method in presence of NADPH ChEMBL. 20947616
Drug metabolism (ADMET) Drug metabolism assessed as human recombinant FMO1-mediated ER-879123 formation in presence NADH at 10 uM after 60 mins by LC-MS/MS method ChEMBL. 20947616
Drug metabolism (ADMET) Drug metabolism assessed as human recombinant FMO3-mediated ER-879123 formation at 10 uM after 60 mins by LC-MS/MS method in presence of NADPH ChEMBL. 20947616
Drug metabolism (ADMET) Drug metabolism assessed as human recombinant FMO3-mediated ER-879123 formation in presence NADH at 10 uM after 60 mins by LC-MS/MS method ChEMBL. 20947616
Drug metabolism (ADMET) Drug metabolism assessed as human recombinant FMO5-mediated ER-879123 formation at 10 uM after 60 mins by LC-MS/MS method in presence of NADPH ChEMBL. 20947616
IC50 (binding) = 120 nM BindingDB_Patents: PARP Enzyme Assay. PARP assay using purified recombinant human PARP from Trevigan. ChEMBL. 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

1 literature reference was collected for this gene.

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