Detailed information for compound 1257083

Basic information

Technical information
  • TDR Targets ID: 1257083
  • Name: 4,8-dichloro-[1]benzoxolo[2,3-e]pyrimidine
  • MW: 239.058 | Formula: C10H4Cl2N2O
  • H donors: 0 H acceptors: 2 LogP: 3.62 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)c1ncnc(c1o2)Cl
  • InChi: 1S/C10H4Cl2N2O/c11-5-1-2-7-6(3-5)8-9(15-7)10(12)14-4-13-8/h1-4H
  • InChiKey: FLULEERYFWMYDE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4,8-dichlorobenzofurano[2,3-e]pyrimidine
  • 4,8-Dichloro[1]benzofuro[3,2-d]pyrimidine
  • Pyrimido[5,4-b]benzofuran, 4,8-dichloro-
  • AG-205/36524006
  • ZINC05023003
  • STK063964
  • 4,8-Dichloro-benzo[4,5]furo[3,2-d]pyrimidine
  • MLS000591627
  • SMR000218707

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens G protein-coupled receptor 55 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1114 0.1395
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2526 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.2526 0.1274
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1435 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2526 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2642 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1435 0.1907
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Onchocerca volvulus 0.0043 0.1435 0.0595
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Loa Loa (eye worm) hypothetical protein 0.0182 0.6516 1
Schistosoma mansoni cpg binding protein 0.0037 0.1186 0.443
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2526 0.9557
Brugia malayi RNA binding protein 0.0076 0.2642 0.3834
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1435 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1435 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2526 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.2642 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1435 0.1907
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0133 0.0927
Brugia malayi beta-lactamase family protein 0.0043 0.1435 0.1913
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0133 0.0927
Brugia malayi beta-lactamase 0.0043 0.1435 0.1913
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2526 0.9533
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2526 0.9557
Loa Loa (eye worm) hypothetical protein 0.0043 0.1435 0.1907
Onchocerca volvulus 0.0043 0.1435 0.0595
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1435 1
Schistosoma mansoni cpg binding protein 0.0037 0.1186 0.443
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2642 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.2642 0.3829
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1435 0.5136
Loa Loa (eye worm) hypothetical protein 0.0043 0.1435 0.1907
Onchocerca volvulus 0.0182 0.6516 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1435 0.5136
Brugia malayi hypothetical protein 0.0182 0.6516 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2642 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1435 0.1907
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2642 0.3829
Loa Loa (eye worm) hypothetical protein 0.0043 0.1435 0.1907
Echinococcus multilocularis cpg binding protein 0.0037 0.1186 0.4131
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0133 0.0927
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1435 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1435 0.5384
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1435 0.1913
Echinococcus granulosus cpg binding protein 0.0037 0.1186 0.4131
Brugia malayi TAR-binding protein 0.0076 0.2642 0.3834
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2526 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0133 0.0927
Brugia malayi beta-lactamase family protein 0.0043 0.1435 0.1913
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.2248 0.7447
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Schistosoma mansoni cpg binding protein 0.0035 0.1114 0.4154
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1435 0.1907
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1435 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0133 0.0927
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2642 0.3829
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0238 0.0311
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1435 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.2535 0.959
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2642 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.1435 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0238 0.0311
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1435 0.5384
Brugia malayi CXXC zinc finger family protein 0.0035 0.1114 0.1401
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1435 1
Trichomonas vaginalis esterase, putative 0.0043 0.1435 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.1435 0.1907
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2642 0.3834
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0161 0.0509
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0133 0.0927
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1435 1
Trichomonas vaginalis helicase, putative 0.0008 0.0133 0.0927
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2526 0.9533
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Onchocerca volvulus 0.0043 0.1435 0.0595
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2642 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1435 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0133 0.0927
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2526 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2642 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0133 0.0927

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.414311 uM PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947] ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 19.9526 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) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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 (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 63.0957 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

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

No literature references available for this target.

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