Detailed information for compound 1180276

Basic information

Technical information
  • TDR Targets ID: 1180276
  • Name: 6-chloro-1,2-benzoxazol-3-one
  • MW: 169.565 | Formula: C7H4ClNO2
  • H donors: 1 H acceptors: 2 LogP: 2.31 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)onc2O
  • InChi: 1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
  • InChiKey: SJAPSPJRTQCDNO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-chloroindoxazen-3-one
  • SR-01000641124-1
  • RF 01288
  • ZINC00075896
  • 6-chlorobenzo[d]isoxazol-3-ol
  • MLS000850688
  • SMR000456705

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa D-amino-acid oxidase Starlite/ChEMBL References
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Bos taurus D-aspartate oxidase Starlite/ChEMBL References
Homo sapiens D-aspartate oxidase Starlite/ChEMBL References
Homo sapiens D-amino-acid oxidase Starlite/ChEMBL References
Rattus norvegicus D-amino-acid oxidase Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO Get druggable targets OG5_127583 All targets in OG5_127583
Trichomonas vaginalis ap endonuclease, putative 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127583 All targets in OG5_127583
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans D-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein 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
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Cryptosporidium parvum conserved hypothetical 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
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans D-amino acid oxidase Aao Get druggable targets OG5_127583 All targets in OG5_127583
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative 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 knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao Get druggable targets OG5_127583 All targets in OG5_127583
Neospora caninum 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
Schistosoma japonicum ko:K00272 D-aspartate oxidase [EC1.4.3.1], putative Get druggable targets OG5_127583 All targets in OG5_127583
Candida albicans putative d-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Candida albicans D-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni d-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Entamoeba histolytica exodeoxyribonuclease III, putative 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 japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans putative d-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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 brucei gambiense apurinic/apyrimidinic endonuclease, putative 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
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans similar to putative d-amino acid oxidase D-amino-acid oxidase   346 aa 388 aa 22.2 %
Mycobacterium ulcerans D-amino acid oxidase Aao D-aspartate oxidase 369 aa 373 aa 28.7 %
Onchocerca volvulus Unconventional prefoldin RPB5 interactor 1 homolog D-amino-acid oxidase   346 aa 350 aa 31.1 %
Mycobacterium ulcerans D-amino acid oxidase Aao D-amino-acid oxidase   346 aa 382 aa 24.1 %
Mycobacterium ulcerans D-amino acid oxidase Aao D-amino-acid oxidase 347 aa 378 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0081 0.075 0.075
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0081 0.075 1
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0081 0.075 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0144 0.5
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase GlpD2 0.0081 0.075 0.0615
Brugia malayi cDNA sequence BC016226 0.0081 0.075 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0081 0.075 1
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0081 0.075 0.0615
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0081 0.075 1
Schistosoma mansoni ap endonuclease 0.0023 0.0144 0.0144
Brugia malayi RE18450p 0.0081 0.075 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0144 0.5
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0081 0.075 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0413 0.0413
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0081 0.075 1
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0081 0.075 0.075
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0081 0.075 1
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0081 0.075 1
Schistosoma mansoni fad oxidoreductase 0.0081 0.075 0.075
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0413 0.0413
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.037 0.4937
Schistosoma mansoni fad oxidoreductase 0.0081 0.075 0.075
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0042 0.0565
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0081 0.075 1
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0081 0.075 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.034 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0144 0.192
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.037 0.037
Loa Loa (eye worm) hypothetical protein 0.0081 0.075 0.075
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.034 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.037 0.4937
Onchocerca volvulus Putative fad oxidoreductase 0.0081 0.075 0.5
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0081 0.075 1
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0893 0.9159 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.075 0.075
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0042 0.0565
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0081 0.075 1
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0081 0.075 1
Mycobacterium tuberculosis Possible thiamine biosynthesis oxidoreductase ThiO 0.0081 0.075 0.0672
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0042 0.0565
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0042 0.0042
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0081 0.075 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.075 0.075
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0081 0.075 1
Chlamydia trachomatis D-amino acid dehydrogenase 0.0081 0.075 0.5
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0081 0.075 1
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.0013 0.0042 0.0042
Schistosoma mansoni ap endonuclease 0.0023 0.0144 0.0144
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0081 0.075 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0081 0.075 1
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0081 0.075 1
Toxoplasma gondii hypothetical protein 0.0081 0.075 1
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0081 0.075 0.075
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0144 0.0144
Leishmania major hypothetical protein, conserved 0.0081 0.075 1
Leishmania major hypothetical protein, conserved 0.0081 0.075 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0081 0.075 1
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0081 0.075 1
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0081 0.075 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0144 0.4237
Loa Loa (eye worm) hypothetical protein 0.0039 0.0309 0.0309
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0042 0.0565
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0144 0.192
Schistosoma mansoni NAD dehydrogenase 0.0081 0.075 0.075
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0081 0.075 1
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase 0.0081 0.075 0.0615
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0081 0.075 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0144 0.192
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0081 0.075 1
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0081 0.075 1
Mycobacterium ulcerans thiamine biosynthesis oxidoreductase ThiO 0.0081 0.075 0.0615
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0042 0.0565
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.037 0.4937
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0144 0.4237
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0081 0.075 1

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 139 ng.ml/hr AUC (0 to last) in Swiss mouse brain at 10 mg/kg, po ChEMBL. 21880399
CL (ADMET) = 10 ml/min.kg Plasma clearance in Swiss mouse plasma at 1 mg/kg, iv ChEMBL. 21880399
Cmax (ADMET) = 228 ng/ml Cmax in Swiss mouse brain at 10 mg/kg, po ChEMBL. 21880399
F (ADMET) = 29 % Oral bioavailability (0 to last) in Swiss mouse plasma at 10 mg/kg ChEMBL. 21880399
IC50 (binding) > 5 Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay ChEMBL. 21880399
IC50 (binding) > 5 Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique ChEMBL. 21880399
IC50 (binding) = 17.2 nM Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescence assay ChEMBL. 21880399
IC50 (binding) = 90 nM Inhibition of rat spinal DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis ChEMBL. 27089209
IC50 (binding) = 110 nM Inhibition of human recombinant DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis ChEMBL. 27089209
IC50 (binding) = 507 nM Inhibition of human DAO ChEMBL. 18455394
IC50 (binding) > 5000 nM Inhibition of human DDO ChEMBL. 18455394
IC50 (binding) = 0.188 uM Inhibition of pig D-amino acid oxidase ChEMBL. 18507366
IC50 (binding) = 0.21 uM Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis ChEMBL. 27089209
Kd (binding) = 13 nM Binding affinity to human recombinant DAAO by kinetic study scintillation proximity assay ChEMBL. 21880399
Kd (binding) = 14 nM Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis ChEMBL. 21880399
Kd (binding) = 18 nM Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay ChEMBL. 21880399
Papp (ADMET) = 77 10'-8m/s Apparent permeability across apical to basolateral side in human Caco2 cells by LC-MS/MS analysis ChEMBL. 21880399
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 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
T1/2 (ADMET) = 1 hr Terminal half life in Swiss mouse brain at 10 mg/kg, po ChEMBL. 21880399
T1/2 (binding) = 10 min Binding affinity to human recombinant DAAO assessed as drug-enzyme complex half life ChEMBL. 21880399
Tmax (ADMET) = 0.25 hr Tmax in Swiss mouse brain at 10 mg/kg, po ChEMBL. 21880399
Vd (ADMET) = 0.2 L/Kg Volume of distribution in Swiss mouse plasma at 1 mg/kg, iv ChEMBL. 21880399

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

3 literature references were collected for this gene.

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