Detailed information for compound 351805

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 277.274 | Formula: C17H11NO3
  • H donors: 1 H acceptors: 2 LogP: 3.29 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(=O)c2c1c1c3ccccc3oc1c1c2CCC1
  • InChi: 1S/C17H11NO3/c19-16-13-8-5-3-6-9(8)15-12(14(13)17(20)18-16)10-4-1-2-7-11(10)21-15/h1-2,4,7H,3,5-6H2,(H,18,19,20)
  • InChiKey: JKUCXPDIZSGEPM-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative 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
Trypanosoma cruzi 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
Loa Loa (eye worm) 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, 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
Echinococcus multilocularis 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
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 1 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
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 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 mansoni 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
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
Loa Loa (eye worm) hypothetical 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
Loa Loa (eye worm) hypothetical protein 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
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
Neospora caninum 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
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0097 0.0256 0.0007
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0883 0.335 0.3863
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.0249 0.006
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0146 0.0447 0.0515
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2573 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.2235 0.8671 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.0393 0.0294
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2573 1 1
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.0249 0.019
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.2235 0.8671 1
Brugia malayi hypothetical protein 0.1063 0.4059 0.4524
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0146 0.0447 0.0515
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0097 0.0256 0.5
Echinococcus granulosus dihydrofolate reductase 0.0883 0.335 0.3802
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0097 0.0256 0.0295
Brugia malayi FolC bifunctional protein 0.0097 0.0256 0.0009
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.018 0.0583 0.0336
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0097 0.0256 0.0295
Loa Loa (eye worm) FolC protein 0.0097 0.0256 0.0133
Brugia malayi dihydrofolate reductase family protein 0.0883 0.335 0.3682
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0883 0.335 0.3863
Chlamydia trachomatis dihydrofolate reductase 0.0883 0.335 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2573 1 1
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0146 0.0447 1
Trichomonas vaginalis conserved hypothetical protein 0.1063 0.4059 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0097 0.0256 0.0261
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.0557 0.0548
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.2235 0.8671 1
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.0557 0.5
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0097 0.0256 0.0261
Brugia malayi WGR domain containing protein 0.0174 0.0557 0.0365
Mycobacterium tuberculosis Hypothetical protein 0.1063 0.4059 0.4681
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.1063 0.4059 0.3907
Trypanosoma cruzi folylpolyglutamate synthetase 0.0097 0.0256 0.0007
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0097 0.0256 0.0198
Echinococcus multilocularis thymidylate synthase 0.2235 0.8671 1
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.0557 0.0609
Onchocerca volvulus 0.2235 0.8671 1
Mycobacterium ulcerans thymidylate synthase 0.2235 0.8671 1
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0097 0.0256 0.0295
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0097 0.0256 0.0198
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2573 1 1
Schistosoma mansoni folylpolyglutamate synthase 0.0097 0.0256 0.0068
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.0557 0.0423
Loa Loa (eye worm) hypothetical protein 0.0095 0.0249 0.0124
Brugia malayi thymidylate synthase 0.2235 0.8671 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2573 1 1
Schistosoma mansoni dihydrofolate reductase 0.0883 0.335 0.372
Loa Loa (eye worm) thymidylate synthase 0.2235 0.8671 1
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0097 0.0256 0.0295
Brugia malayi Dihydrofolate reductase 0.0883 0.335 0.3682
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0883 0.335 0.3863
Echinococcus granulosus thymidylate synthase 0.2235 0.8671 1
Loa Loa (eye worm) dihydrofolate reductase 0.0883 0.335 0.3761
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0097 0.0256 0.0007
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.0249 0.0253
Echinococcus multilocularis dihydrofolate reductase 0.0883 0.335 0.3842

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10000 nM Inhibitory activity against human PARP1 expressed in PC12 cells ChEMBL. 16290935
IC50 (binding) > 10000 nM Inhibitory activity against human PARP1 expressed in PC12 cells ChEMBL. 16290935

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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