Detailed information for compound 1473279

Basic information

Technical information
  • TDR Targets ID: 1473279
  • Name: 3-(phenylmethyl)-2H-phthalazine-1,4-dione
  • MW: 252.268 | Formula: C15H12N2O2
  • H donors: 1 H acceptors: 2 LogP: 2.12 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]n(Cc2ccccc2)c(=O)c2c1cccc2
  • InChi: 1S/C15H12N2O2/c18-14-12-8-4-5-9-13(12)15(19)17(16-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,18)
  • InChiKey: RKOOIIAURSVDRU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(benzyl)-2H-phthalazine-1,4-quinone
  • 2-Benzyl-2,3-dihydro-phthalazine-1,4-dione
  • BAS 02592861
  • STOCK1S-82421
  • MLS000549761
  • SMR000177652
  • ZINC00348706
  • 2-Benzyl-1,2-dihydro-4-hydroxy-1-oxophthalazine
  • 2-Benzyl-4-hydroxy-1(2H)-phthalazinone
  • Oprea1_478045
  • Oprea1_343031

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0053 0.0507 0.0581
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0057 0.0848 0.0972
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0057 0.0848 0.0972
Schistosoma mansoni glutamate receptor NMDA 0.0057 0.0848 0.0972
Loa Loa (eye worm) hypothetical protein 0.0117 0.5372 0.5372
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.016 0.8727 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0057 0.0848 0.0972
Giardia lamblia Cathepsin B precursor 0.0053 0.0507 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0057 0.0848 0.0972
Plasmodium falciparum cysteine repeat modular protein 1 0.0046 0 0.5
Toxoplasma gondii cathepsin B 0.0053 0.0507 1
Loa Loa (eye worm) cathepsin B 0.0053 0.0507 0.0507
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0046 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0056 0.0743 0.0851
Schistosoma mansoni glutamate receptor kainate 0.0057 0.0848 0.0972
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.016 0.8727 1
Brugia malayi Glutamate receptor 1 precursor 0.0057 0.0848 0.0848
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0056 0.0743 0.0851
Schistosoma mansoni hypothetical protein 0.0056 0.0743 0.0851
Onchocerca volvulus 0.0117 0.5372 1
Schistosoma mansoni glutamate receptor kainate 0.0057 0.0848 0.0972
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0057 0.0848 0.0972
Echinococcus granulosus cathepsin b 0.016 0.8727 1
Schistosoma mansoni hypothetical protein 0.0056 0.0743 0.0851
Loa Loa (eye worm) hypothetical protein 0.0117 0.5372 0.5372
Schistosoma mansoni hypothetical protein 0.0121 0.5715 0.6549
Giardia lamblia Cathepsin B precursor 0.0053 0.0507 0.5
Giardia lamblia Cathepsin B precursor 0.0053 0.0507 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0057 0.0848 0.0972
Echinococcus multilocularis cathepsin b 0.016 0.8727 1
Loa Loa (eye worm) glutamate receptor 2 0.0057 0.0848 0.0848
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0057 0.0848 0.0972
Echinococcus multilocularis cathepsin b 0.016 0.8727 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0056 0.0743 0.0851
Echinococcus multilocularis glutamate receptor 2 0.0057 0.0848 0.0972
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0053 0.0507 1
Brugia malayi Latrophilin receptor protein 2 0.0056 0.0743 0.0743
Echinococcus granulosus glutamate receptor 2 0.0057 0.0848 0.0972
Echinococcus multilocularis GPCR, family 2 0.0056 0.0743 0.0851
Brugia malayi Glutamate receptor 2 precursor 0.0057 0.0848 0.0848
Brugia malayi Trypsin family protein 0.0117 0.5372 0.5372
Echinococcus multilocularis glutamate receptor 2 0.0057 0.0848 0.0972
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0056 0.0743 0.0743
Loa Loa (eye worm) hypothetical protein 0.0121 0.5715 0.5715
Brugia malayi Calcitonin receptor-like protein seb-1 0.0177 1 1
Onchocerca volvulus 0.0103 0.4329 0.8059
Loa Loa (eye worm) hypothetical protein 0.016 0.8727 0.8727
Loa Loa (eye worm) hypothetical protein 0.0177 1 1
Schistosoma mansoni hypothetical protein 0.0056 0.0743 0.0851
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.016 0.8727 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0177 1 1
Echinococcus granulosus cathepsin b 0.016 0.8727 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.016 0.8727 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0117 0.5372 0.6155
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.016 0.8727 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0056 0.0743 0.0851
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0057 0.0848 0.0972
Schistosoma mansoni glutamate receptor AMPA 0.0057 0.0848 0.0972
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0057 0.0848 0.0972
Schistosoma mansoni ATP-binding cassette transporter 0.0057 0.0848 0.0972
Schistosoma mansoni hypothetical protein 0.0056 0.0743 0.0851
Brugia malayi latrophilin 2 splice variant baaae 0.0121 0.5715 0.5715
Schistosoma mansoni glutamate receptor kainate 0.0057 0.0848 0.0972
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0053 0.0507 0.0581
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0053 0.0507 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0056 0.0743 0.0743
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0117 0.5372 0.6155
Trypanosoma brucei cysteine peptidase C (CPC) 0.0053 0.0507 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0057 0.0848 0.0972
Loa Loa (eye worm) hypothetical protein 0.0056 0.0743 0.0743
Loa Loa (eye worm) glutamate receptor 1 0.0057 0.0848 0.0848
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0057 0.0848 0.0972
Brugia malayi cathepsin B-like cysteine proteinase 0.016 0.8727 0.8727
Echinococcus granulosus GPCR family 2 0.0056 0.0743 0.0851
Echinococcus granulosus glutamate NMDA receptor subunit 0.0057 0.0848 0.0972

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.6169 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1095 uM PubChem BioAssay. qHTS of Nrf2 Activators: Hit Validation in Primary Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.1014 uM PubChem BioAssay. qHTS of Nrf2 Activators: Hit Validation in Secondary FLuc Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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