Detailed information for compound 1402543

Basic information

Technical information
  • TDR Targets ID: 1402543
  • Name: methyl 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4 -benzoxazin-3-yl]acetate
  • MW: 345.777 | Formula: C18H16ClNO4
  • H donors: 0 H acceptors: 2 LogP: 3.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CC1COc2c(N1C(=O)c1ccc(cc1)Cl)cccc2
  • InChi: 1S/C18H16ClNO4/c1-23-17(21)10-14-11-24-16-5-3-2-4-15(16)20(14)18(22)12-6-8-13(19)9-7-12/h2-9,14H,10-11H2,1H3
  • InChiKey: ADGPQFOXXMCWCA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[4-[(4-chlorophenyl)-oxomethyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid methyl ester
  • 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid methyl ester
  • methyl 2-[4-(4-chlorophenyl)carbonyl-2,3-dihydro-1,4-benzoxazin-3-yl]ethanoate
  • methyl 2-[4-(4-chlorobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
  • 2T-0265
  • Bionet2_001210
  • MLS000546995
  • SMR000180193

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) RNA binding protein 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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing 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
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0485 0.0598
Echinococcus granulosus GPCR family 2 0.0019 0.0485 0.0598
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.1091 0.17
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1775 0.2025
Brugia malayi isocitrate dehydrogenase 0.0015 0.0352 0.0401
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0352 0.5
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.1277 1
Schistosoma mansoni hypothetical protein 0.0019 0.0485 0.0598
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0352 0.0355
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0041 0.1277 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.2532 0.4322
Brugia malayi MH2 domain containing protein 0.0144 0.4944 0.5642
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2532 0.289
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.1091 0.17
Brugia malayi hypothetical protein 0.0146 0.5021 0.573
Schistosoma mansoni hypothetical protein 0.0041 0.1273 0.2031
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0352 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.5654 1
Schistosoma mansoni hypothetical protein 0.0164 0.5654 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1775 0.2944
Echinococcus multilocularis geminin 0.0164 0.5654 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2532 0.289
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1775 0.2944
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.014 0.4808 0.8461
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0352 0.0355
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2532 0.4322
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.1091 0.17
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0485 0.0598
Brugia malayi MH2 domain containing protein 0.001 0.0156 0.0179
Brugia malayi Pre-SET motif family protein 0.0036 0.1091 0.1245
Loa Loa (eye worm) hypothetical protein 0.0041 0.1273 0.1453
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4944 0.5642
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2532 0.4322
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1775 0.2025
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0015 0.0352 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2532 0.4322
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1775 0.2944
Schistosoma mansoni hypothetical protein 0.0019 0.0485 0.0598
Echinococcus granulosus geminin 0.0164 0.5654 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1952 0.2227
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2532 0.4322
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.1091 0.17
Brugia malayi MH1 domain containing protein 0.001 0.0156 0.0179
Brugia malayi Isocitrate dehydrogenase 0.0015 0.0352 0.0401
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2532 0.4322
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.1155 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0485 0.0554
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1273 0.1453
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.1091 0.17
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.1155 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4944 0.5642
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0041 0.1277 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.0485 0.0598
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.1091 0.17
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.1091 0.17
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0156 0.0179
Brugia malayi MH1 domain containing protein 0.001 0.0156 0.0179
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0015 0.0352 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.014 0.4808 0.8461
Loa Loa (eye worm) hypothetical protein 0.006 0.1952 0.2227
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.1155 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1775 0.2944
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0156 0.0179
Brugia malayi MH2 domain containing protein 0.001 0.0156 0.0179
Brugia malayi acetyltransferase, GNAT family protein 0.014 0.4808 0.5487
Brugia malayi Pre-SET motif family protein 0.0251 0.8763 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1775 0.2944
Loa Loa (eye worm) Smad1 0.001 0.0156 0.0179
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0352 0.0401
Brugia malayi RNA binding protein 0.0076 0.2532 0.289
Loa Loa (eye worm) acetyltransferase 0.014 0.4808 0.5487
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.1044 0.1614
Brugia malayi Smad1 0.001 0.0156 0.0179
Echinococcus granulosus histone acetyltransferase KAT2B 0.0136 0.4668 0.8206
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8763 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.2532 0.289
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1775 0.2944
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.1091 0.7988
Brugia malayi TAR-binding protein 0.0076 0.2532 0.289
Onchocerca volvulus 0.0146 0.5021 0.4411
Loa Loa (eye worm) hypothetical protein 0.0146 0.5021 0.573
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2532 0.289
Loa Loa (eye worm) hypothetical protein 0.0019 0.0485 0.0554
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1775 0.2944
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1952 0.2227
Loa Loa (eye worm) hypothetical protein 0.0036 0.1091 0.1245
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0485 0.0598
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0352 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0.1091 0.7988
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0485 0.0598
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.1277 0.2039
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0485 0.0554
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0352 0.0355
Schistosoma mansoni hypothetical protein 0.0019 0.0485 0.0598
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0352 0.0355
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1952 0.2227
Schistosoma mansoni hypothetical protein 0.0019 0.0485 0.0598
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0015 0.0352 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0352 0.0355
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0485 0.0554
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0352 0.0355
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2532 0.4322
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0352 0.0355

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7375 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) 0.8913 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 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) 1.8526 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) 3.9811 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) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 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) 100 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) 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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