Detailed information for compound 1457697

Basic information

Technical information
  • TDR Targets ID: 1457697
  • Name: 2-propan-2-yl-2,3-dihydropyrano[6,5-g][1,4]be nzodioxin-7-one
  • MW: 246.259 | Formula: C14H14O4
  • H donors: 0 H acceptors: 1 LogP: 3.02 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C1COc2c(O1)cc1c(c2)oc(=O)cc1)C
  • InChi: 1S/C14H14O4/c1-8(2)13-7-16-11-6-10-9(5-12(11)17-13)3-4-14(15)18-10/h3-6,8,13H,7H2,1-2H3
  • InChiKey: IZXSTWMUJGTAMI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-isopropyl-2,3-dihydropyrano[6,5-g][1,4]benzodioxin-7-one
  • Spectrum2_000350
  • Spectrum3_000102
  • Spectrum_001781
  • Spectrum4_001788
  • SDCCGMLS-0066324.P001
  • KBio2_002262
  • KBio2_004830
  • KBio2_007398
  • KBioSS_002263
  • SPBio_000419
  • NCGC00095430-01
  • KBioGR_002337
  • KBio1_001461
  • BSPBio_001684
  • SPECTRUM100543
  • Spectrum5_000435
  • SpecPlus_000421
  • KBio3_000804
  • DivK1c_006517

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
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 tar DNA-binding protein 0.0136 0.2786 0.4184
Echinococcus multilocularis isocitrate dehydrogenase 0.0035 0.0299 0.1071
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0136 0.2783 0.9988
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0299 0.1071
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0136 0.2786 0.2786
Schistosoma mansoni hypothetical protein 0.0294 0.666 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0136 0.2783 0.9988
Echinococcus granulosus tar DNA binding protein 0.0136 0.2786 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0035 0.0299 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Echinococcus granulosus GPCR family 2 0.0136 0.2783 0.9988
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0035 0.0299 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0299 1
Schistosoma mansoni hypothetical protein 0.0136 0.2783 0.4179
Schistosoma mansoni tar DNA-binding protein 0.0136 0.2786 0.4184
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0035 0.0299 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0136 0.2783 0.9988
Brugia malayi Isocitrate dehydrogenase 0.0035 0.0299 0.0299
Schistosoma mansoni tar DNA-binding protein 0.0136 0.2786 0.4184
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0035 0.0299 0.1071
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0299 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0299 1
Brugia malayi MH2 domain containing protein 0.0133 0.2714 0.2714
Loa Loa (eye worm) pigment dispersing factor receptor c 0.043 1 1
Brugia malayi RNA binding protein 0.0136 0.2786 0.2786
Echinococcus multilocularis tar DNA binding protein 0.0136 0.2786 1
Brugia malayi Latrophilin receptor protein 2 0.0136 0.2783 0.2783
Schistosoma mansoni tar DNA-binding protein 0.0136 0.2786 0.4184
Loa Loa (eye worm) RNA binding protein 0.0136 0.2786 0.2786
Brugia malayi Calcitonin receptor-like protein seb-1 0.043 1 1
Schistosoma mansoni hypothetical protein 0.0136 0.2783 0.4179
Loa Loa (eye worm) hypothetical protein 0.0294 0.666 0.666
Brugia malayi isocitrate dehydrogenase 0.0035 0.0299 0.0299
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0299 0.1071
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0136 0.2783 0.2783
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.0299 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 0.2714 0.2714
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.2714 0.2714
Brugia malayi TAR-binding protein 0.0136 0.2786 0.2786
Schistosoma mansoni hypothetical protein 0.0136 0.2783 0.4179
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0035 0.0299 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0136 0.2783 0.4179
Brugia malayi RNA recognition motif domain containing protein 0.0136 0.2786 0.2786
Loa Loa (eye worm) isocitrate dehydrogenase 0.0035 0.0299 0.0299
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.0299 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0136 0.2783 0.2783
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0136 0.2783 0.9988
Loa Loa (eye worm) hypothetical protein 0.0136 0.2783 0.2783
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0136 0.2786 0.2786
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0035 0.0299 0.0448
Loa Loa (eye worm) hypothetical protein 0.043 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0294 0.666 0.666
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0035 0.0299 0.1071
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0136 0.2783 0.9988
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0035 0.0299 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0299 0.1071
Schistosoma mansoni tar DNA-binding protein 0.0136 0.2786 0.4184

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 74.37456893 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 74.85961507 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Potency (functional) 0.0251 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 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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