Detailed information for compound 1380348

Basic information

Technical information
  • TDR Targets ID: 1380348
  • Name: 8-bromo-4-(4-methoxyphenoxy)-[1]benzoxolo[2,3 -e]pyrimidine
  • MW: 371.185 | Formula: C17H11BrN2O3
  • H donors: 0 H acceptors: 2 LogP: 4.56 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Oc1ncnc2c1oc1c2cc(cc1)Br
  • InChi: 1S/C17H11BrN2O3/c1-21-11-3-5-12(6-4-11)22-17-16-15(19-9-20-17)13-8-10(18)2-7-14(13)23-16/h2-9H,1H3
  • InChiKey: MDRFVCRGJNMYND-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-bromo-4-(4-methoxyphenoxy)benzofurano[2,3-e]pyrimidine
  • MLS000042437
  • SMR000047911
  • ZINC04294840

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.2962 0.2962
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 1 0.5
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0022 0.2949 0.2949
Loa Loa (eye worm) inositol-1 0.0045 1 1
Entamoeba histolytica hypothetical protein 0.003 0.5476 0.5476
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0022 0.2949 0.2628
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0022 0.2949 0.2949
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0022 0.2949 0.2628
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0022 0.2949 0.2628
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.2962 0.0019
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.2949 0.2949
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.5476 0.5476
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Loa Loa (eye worm) hypothetical protein 0.0026 0.4175 0.4175
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Echinococcus granulosus inositol monophosphatase 1 0.0045 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.5476 0.5476
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.8552 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Echinococcus granulosus serine protein kinase ATM 0.003 0.5476 0.5476
Trichomonas vaginalis PIKK family atypical protein kinase 0.0014 0.0436 0.0436
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0022 0.2949 0.2949
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 1 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.8552 0.5
Echinococcus multilocularis serine protein kinase ATM 0.003 0.5476 0.5476
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0022 0.2949 0.2628
Echinococcus multilocularis inositol monophosphatase 1 0.0045 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 1 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0022 0.2949 0.2949
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0022 0.2949 0.2949
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.2949 0.2949
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0022 0.2949 0.2949
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0022 0.2949 0.2949
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 1 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0022 0.2949 0.2949
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Toxoplasma gondii FATC domain-containing protein 0.003 0.5476 0.527
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.5476 0.5476
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.5476 0.5476
Loa Loa (eye worm) hypothetical protein 0.0014 0.0436 0.0436
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0436 0.0436
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.4175 0.4175
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 1 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.5476 0.527
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Schistosoma mansoni inositol monophosphatase 0.0045 1 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0022 0.2949 0.2949
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.2949 0.2949
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.2949 0.2949
Trypanosoma cruzi target of rapamycin kinase 3 0.0022 0.2949 0.2949
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0022 0.2949 0.2628
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.2949 0.2949
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 1 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0022 0.2949 0.2949
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Giardia lamblia GTOR 0.0022 0.2949 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.2949 0.2949
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.2949 0.2949
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 1 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0022 0.2949 0.2628
Schistosoma mansoni inositol monophosphatase 0.0045 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5221 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) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5733 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) 70.7946 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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