Detailed information for compound 1344028

Basic information

Technical information
  • TDR Targets ID: 1344028
  • Name: 9-methoxy-5-phenyl-1,3-dihydro-[1]benzoxolo[2 ,3-f][1,4]diazepin-2-one
  • MW: 306.315 | Formula: C18H14N2O3
  • H donors: 1 H acceptors: 1 LogP: 3.12 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c1NC(=O)CN=C(c1o2)c1ccccc1
  • InChi: 1S/C18H14N2O3/c1-22-12-7-8-14-13(9-12)17-18(23-14)16(19-10-15(21)20-17)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21)
  • InChiKey: TVMRUIKOSLPSKE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 9-methoxy-5-phenyl-1,3-dihydrobenzofurano[2,3-f][1,4]diazepin-2-one
  • ZINC00380839
  • Oprea1_277684
  • MLS000764900
  • Oprea1_857761
  • ChemDiv1_025974
  • SMR000290505
  • 3-Methoxy-9-phenyl-5,7-dihydro-10-oxa-5,8-diaza-benzo[a]azulen-6-one
  • BAS 01507618

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
Homo sapiens GNAS complex locus 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K10772 AP endonuclease 2, 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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 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
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis ap endonuclease, 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
Mycobacterium ulcerans aldehyde dehydrogenase 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
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis ap endonuclease, putative 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Entamoeba histolytica exodeoxyribonuclease III, putative 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
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans aldehyde dehydrogenase 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense apurinic/apyrimidinic 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Aldehyde dehydrogenase, 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
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein 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
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
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable DNA-3-methyladenine glycosylase I TagA (tag I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0091 0.0913 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0695 0.3165
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0054 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0695 0.0695
Brugia malayi DOMON domain containing protein 0.0049 0.039 0.129
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0695 0.1173
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0695 0.1173
Schistosoma mansoni hypothetical protein 0.0034 0.0197 0.0333
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0197 0.0653
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0221 0.0221
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0054 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0466 0.1544
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0396 0.1312
Onchocerca volvulus 0.0049 0.039 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0257 0.3019 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0257 0.3019 0.5096
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0054 0.018
Loa Loa (eye worm) hypothetical protein 0.005 0.0396 0.1312
Schistosoma mansoni hypothetical protein 0.0036 0.0221 0.0373
Onchocerca volvulus 0.0049 0.039 1
Loa Loa (eye worm) hypothetical protein 0.0257 0.3019 1
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0257 0.3019 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0695 0.3165
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0183 0.2079 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0466 0.0466
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0183 0.2079 1
Entamoeba histolytica hypothetical protein 0.0036 0.0221 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0054 0.018
Entamoeba histolytica hypothetical protein 0.0036 0.0221 1
Schistosoma mansoni dopamine-beta-monooxygenase 0.0486 0.5925 1
Brugia malayi hypothetical protein 0.0036 0.0221 0.0732
Loa Loa (eye worm) hypothetical protein 0.0034 0.0197 0.0653
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0127 0.1369 0.4534
Loa Loa (eye worm) hypothetical protein 0.0257 0.3019 1
Loa Loa (eye worm) DOMON domain-containing protein 0.0049 0.039 0.129
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0695 0.2302
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0466 0.0466
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0054 0.0054
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0054 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0466 0.0787
Mycobacterium ulcerans DNA-3-methyladenine glycosylase I TagA 0.0183 0.2079 1
Entamoeba histolytica hypothetical protein 0.0036 0.0221 1
Brugia malayi DOMON domain containing protein 0.0049 0.039 0.129
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0221 0.0732
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0257 0.3019 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0695 0.7459
Entamoeba histolytica hypothetical protein 0.0036 0.0221 1
Brugia malayi DOMON domain containing protein 0.0049 0.039 0.129
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0466 0.1544
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0466 0.1544
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0695 0.3165
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0054 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0396 0.1312
Loa Loa (eye worm) DOMON domain-containing protein 0.0049 0.039 0.129
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0054 0.018
Mycobacterium leprae PROBABLE DNA-3-METHYLADENINE GLYCOSYLASE I TAGA (TAG I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0091 0.0913 0.5
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0257 0.3019 0.5096
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0466 0.0787
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0054 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0695 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0466 0.1544
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0257 0.3019 0.3019
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0054 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0054 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.013 0.1417 0.4694
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0695 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0221 0.0373
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0054 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0396 0.1312
Schistosoma mansoni ap endonuclease 0.0023 0.0054 0.0092
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0466 0.0787
Loa Loa (eye worm) DOMON domain-containing protein 0.0049 0.039 0.129
Schistosoma mansoni ap endonuclease 0.0023 0.0054 0.0092

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.001 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 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

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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