Detailed information for compound 805531

Basic information

Technical information
  • TDR Targets ID: 805531
  • Name: (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4 -chlorophenyl)methanone
  • MW: 289.714 | Formula: C15H12ClNO3
  • H donors: 1 H acceptors: 1 LogP: 3.48 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(=O)c1cc2OCCOc2cc1N
  • InChi: 1S/C15H12ClNO3/c16-10-3-1-9(2-4-10)15(18)11-7-13-14(8-12(11)17)20-6-5-19-13/h1-4,7-8H,5-6,17H2
  • InChiKey: GPGKLDZOHOVEIY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • MLS000537365
  • (7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)(4-chlorophenyl)methanone
  • A3393/0143948
  • SMR000143803
  • ZINC01075858

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA 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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni 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
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0132 0.0271 0.0312
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.001 0.001
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.0186 0.0685
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0081 0.0115 0.0115
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0081 0.0115 0.0133
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0081 0.0115 0.0425
Leishmania major C-8 sterol isomerase-like protein 0.038 0.102 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0081 0.0115 0.0425
Brugia malayi TAR-binding protein 0.0132 0.0271 0.0999
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0081 0.0115 0.0133
Loa Loa (eye worm) hypothetical protein 0.0104 0.0186 0.0685
Echinococcus granulosus microtubule associated protein 2 0.0833 0.239 0.239
Brugia malayi Kinesin motor domain containing protein 0.0435 0.1187 0.4373
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0081 0.0115 0.0425
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0081 0.0115 0.0133
Echinococcus multilocularis FTZ F1 alpha 0.0081 0.0115 0.0115
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0081 0.0115 0.0425
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0081 0.0115 0.0425
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.094 0.2714 0.2714
Loa Loa (eye worm) hypothetical protein 0.0071 0.0086 0.0317
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0081 0.0115 0.5
Schistosoma mansoni nuclear hormone receptor 0.0081 0.0115 0.0133
Brugia malayi Nuclear hormone receptor family member nhr-49 0.094 0.2714 1
Schistosoma mansoni coup transcription factor 0.0081 0.0115 0.0133
Schistosoma mansoni hypothetical protein 0.0071 0.0086 0.0099
Echinococcus multilocularis kinesin family 1 0.3351 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.038 0.102 1
Echinococcus granulosus ecdysone induced protein 78C 0.0081 0.0115 0.0115
Echinococcus multilocularis geminin 0.0354 0.0942 0.0942
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0081 0.0115 0.0133
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0081 0.0115 0.0425
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0081 0.0115 0.0115
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0081 0.0115 0.0115
Schistosoma mansoni hypothetical protein 0.2916 0.8684 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0115 0.0425
Echinococcus granulosus transcription factor Dp 1 0.0046 0.001 0.001
Schistosoma mansoni thyroid hormone receptor 0.0081 0.0115 0.0133
Brugia malayi nuclear hormone receptor 0.0081 0.0115 0.0425
Echinococcus granulosus geminin 0.0354 0.0942 0.0942
Schistosoma mansoni tar DNA-binding protein 0.0132 0.0271 0.0312
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0081 0.0115 0.0425
Loa Loa (eye worm) hypothetical protein 0.0081 0.0115 0.0425
Brugia malayi ERG2 and Sigma1 receptor like protein 0.038 0.102 0.3759
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0081 0.0115 0.0425
Loa Loa (eye worm) TAR-binding protein 0.0132 0.0271 0.0999
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0898 0.2584 0.2976
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.0186 0.0685
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0081 0.0115 0.0115
Toxoplasma gondii kinesin motor domain-containing protein 0.0435 0.1187 0.5
Schistosoma mansoni tar DNA-binding protein 0.0132 0.0271 0.0312
Echinococcus granulosus tar DNA binding protein 0.0132 0.0271 0.0271
Schistosoma mansoni hypothetical protein 0.0354 0.0942 0.1085
Entamoeba histolytica kinesin, putative 0.0435 0.1187 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.0112 0.0112
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0081 0.0115 0.0115
Schistosoma mansoni RAR-like nuclear receptor 0.0081 0.0115 0.0133
Trypanosoma brucei C-8 sterol isomerase, putative 0.038 0.102 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0115 0.0425
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0081 0.0115 0.0425
Brugia malayi Steroid receptor seven-up type 2 0.0081 0.0115 0.0425
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0081 0.0115 0.0115
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.239 0.239
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.0186 0.0685
Plasmodium falciparum kinesin-5 0.0435 0.1187 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0081 0.0115 0.0425
Echinococcus multilocularis thyroid hormone receptor alpha 0.0081 0.0115 0.0115
Schistosoma mansoni steroid hormone receptor ad4bp 0.0081 0.0115 0.0133
Brugia malayi RNA recognition motif domain containing protein 0.0132 0.0271 0.0999
Plasmodium vivax kinesin-5 0.0435 0.1187 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0081 0.0115 0.0115
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0081 0.0115 0.0425
Schistosoma mansoni tar DNA-binding protein 0.0132 0.0271 0.0312
Echinococcus granulosus FTZ F1 alpha 0.0081 0.0115 0.0115
Onchocerca volvulus Protein ultraspiracle homolog 0.0081 0.0115 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0081 0.0115 0.0115
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0081 0.0115 0.0115
Loa Loa (eye worm) hypothetical protein 0.0081 0.0115 0.0425
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0081 0.0115 0.0425
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0081 0.0115 0.0133
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0081 0.0115 0.0425
Brugia malayi RNA binding protein 0.0132 0.0271 0.0999
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.0112 0.0411
Loa Loa (eye worm) hypothetical protein 0.038 0.102 0.3759
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0081 0.0115 0.0425
Loa Loa (eye worm) hypothetical protein 0.0081 0.0115 0.0425
Loa Loa (eye worm) RNA binding protein 0.0132 0.0271 0.0999
Brugia malayi ecdysteroid receptor 0.0081 0.0115 0.0425
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0081 0.0115 0.0425
Loa Loa (eye worm) hypothetical protein 0.0081 0.0115 0.0425
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0081 0.0115 0.0425
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.094 0.2714 1
Giardia lamblia Kinesin-5 0.0435 0.1187 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.239 0.2752
Schistosoma mansoni thyroid hormone receptor 0.0081 0.0115 0.0133
Schistosoma mansoni tar DNA-binding protein 0.0132 0.0271 0.0312
Loa Loa (eye worm) kinesin-like protein KLP2 0.0435 0.1187 0.4373
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.0112 0.0411
Onchocerca volvulus 0.0081 0.0115 0.5
Brugia malayi steroid hormone receptor 0.0081 0.0115 0.0425
Echinococcus multilocularis tar DNA binding protein 0.0132 0.0271 0.0271
Loa Loa (eye worm) hypothetical protein 0.0081 0.0115 0.0425
Schistosoma mansoni hypothetical protein 0.0354 0.0942 0.1085
Schistosoma mansoni kinesin eg-5 0.0435 0.1187 0.1366
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0081 0.0115 0.0425
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0081 0.0115 0.0425
Schistosoma mansoni retinoic acid receptor RXR 0.0081 0.0115 0.0133
Loa Loa (eye worm) hypothetical protein 0.0081 0.0115 0.0425
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0081 0.0115 0.0425
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.0086 0.0317
Echinococcus multilocularis ecdysone induced protein 78C 0.0081 0.0115 0.0115
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.0112 0.0112
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0081 0.0115 0.0115
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.094 0.2714 0.2714
Brugia malayi Nuclear hormone receptor-like 1 0.0081 0.0115 0.0425
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0132 0.0271 0.0999
Onchocerca volvulus Bile acid receptor homolog 0.0081 0.0115 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0081 0.0115 0.0133
Loa Loa (eye worm) hypothetical protein 0.0194 0.0458 0.1688
Brugia malayi nuclear receptor NHR-88 0.0081 0.0115 0.0425
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0081 0.0115 0.0115
Brugia malayi photoreceptor-specific nuclear receptor 0.0081 0.0115 0.0425
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.0112 0.0129

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 38.2 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544] ChEMBL. No reference
Potency (binding) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (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: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (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

No literature references available for this target.

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