Detailed information for compound 1448697

Basic information

Technical information
  • TDR Targets ID: 1448697
  • Name: [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)et hyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy ]benzoate
  • MW: 435.429 | Formula: C23H21N3O6
  • H donors: 1 H acceptors: 4 LogP: 2.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Nc2ccccc2N(C1)C(=O)COC(=O)c1ccc(cc1)OCc1c(C)noc1C
  • InChi: 1S/C23H21N3O6/c1-14-18(15(2)32-25-14)12-30-17-9-7-16(8-10-17)23(29)31-13-22(28)26-11-21(27)24-19-5-3-4-6-20(19)26/h3-10H,11-13H2,1-2H3,(H,24,27)
  • InChiKey: HTWFLPBAXWPSKY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-[(3,5-dimethylisoxazol-4-yl)methoxy]benzoate
  • 4-[(3,5-dimethyl-4-isoxazolyl)methoxy]benzoic acid [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] ester
  • 4-[(3,5-dimethylisoxazol-4-yl)methoxy]benzoic acid [2-keto-2-(3-keto-2,4-dihydroquinoxalin-1-yl)ethyl] ester
  • T5273713
  • MLS000565819
  • SMR000152896

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens hypocretin (orexin) receptor 1 Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, 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
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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 %
Echinococcus granulosus sex peptide receptor hypocretin (orexin) receptor 1 425 aa 350 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0282 0.0282
Trypanosoma cruzi Valosin-containing protein, putative 0.1048 0.9472 1
Trichomonas vaginalis spermatogenesis associated factor, putative 0.1105 1 1
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.1105 1 1
Brugia malayi mbt repeat family protein 0.0058 0.0282 0.0445
Trypanosoma cruzi katanin-like protein, putative 0.0057 0.0275 0.0000043848
Loa Loa (eye worm) hypothetical protein 0.006 0.0306 0.0314
Brugia malayi Bromodomain containing protein 0.0046 0.0176 0.0262
Giardia lamblia AAA family ATPase 0.0662 0.5883 1
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.1048 0.9472 1
Mycobacterium ulcerans ATPase 0.0662 0.5883 0.5
Trichomonas vaginalis proteasome-activating nucleotidase, putative 0.0261 0.2171 0.195
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.1105 1 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.112 0.0862
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.026 0.026
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0356 0.0356
Brugia malayi vps4b-prov protein 0.0057 0.0275 0.0434
Loa Loa (eye worm) hypothetical protein 0.0046 0.0177 0.0085
Brugia malayi Bromodomain containing protein 0.0091 0.0588 0.0978
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0282 0.0271
Trypanosoma cruzi katanin, putative 0.0057 0.0275 0.0000043848
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0282 0.0282
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.1853 0.1853
Brugia malayi ATPase, AAA family protein 0.0057 0.0275 0.0434
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1105 1 1
Loa Loa (eye worm) fidgetin protein 0.0057 0.0275 0.026
Brugia malayi hypothetical protein 0.0148 0.112 0.1907
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0457 0.3987 0.3987
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0356 0.0356
Trypanosoma cruzi vacuolar protein sorting-associated protein 4, putative 0.0057 0.0275 0.0000043848
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0129 0.0179
Echinococcus multilocularis vacuolar protein sorting associated protein 4A 0.0057 0.0275 0.0275
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.026 0.026
Brugia malayi valosin containing protein 0.0648 0.576 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0416 0.0416
Loa Loa (eye worm) ATPase 0.0057 0.0275 0.026
Loa Loa (eye worm) MBCTL1 0.0066 0.0356 0.0402
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.1048 0.9472 1
Trichomonas vaginalis 26S protease regulatory subunit S10b, putative 0.0261 0.2171 0.195
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.015 0.015
Trypanosoma cruzi katanin, putative 0.0057 0.0275 0.0000043848
Toxoplasma gondii cell division protein CDC48AP 0.0662 0.5883 0.5767
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.026 0.026
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0306 0.0314
Mycobacterium tuberculosis Putative conserved ATPase 0.0662 0.5883 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0225 0.017
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0457 0.3987 0.6908
Loa Loa (eye worm) hypothetical protein 0.0049 0.0204 0.0132
Entamoeba histolytica cdc48-like protein, putative 0.1048 0.9472 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.026 0.026
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0306 0.0487
Loa Loa (eye worm) hypothetical protein 0.0148 0.112 0.1759
Echinococcus granulosus katanin p60 ATPase containing subunit A1 0.0057 0.0275 0.0275
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0282 0.0282
Trypanosoma cruzi katanin, putative 0.0057 0.0275 0.0000043848
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0356 0.0574
Schistosoma mansoni skd/vacuolar sorting 0.0057 0.0275 0.0275
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1048 0.9472 0.9472
Trypanosoma cruzi metalloprotease, putative 0.0057 0.0275 0.0000043848
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.1048 0.9472 1
Brugia malayi mbt repeat family protein 0.0058 0.0282 0.0445
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0282 0.0282
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0282 0.0282
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.026 0.0407
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0416 0.0416
Trypanosoma cruzi katanin, putative 0.0057 0.0275 0.0000043848
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0356 0.0356
Brugia malayi SAP1 protein 0.0057 0.0275 0.0434
Loa Loa (eye worm) VCP protein 0.0457 0.3987 0.6852
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.1048 0.9472 1
Schistosoma mansoni hypothetical protein 0.0041 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0066 0.0356 0.0402
Loa Loa (eye worm) vesicle-fusing ATPase 0.0648 0.576 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0282 0.0271
Loa Loa (eye worm) hypothetical protein 0.0085 0.054 0.0729
Toxoplasma gondii cell division protein CDC48CY 0.1105 1 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.0456 0.0456
Brugia malayi fidgetin protein 0.0057 0.0275 0.0434
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0306 0.0487
Schistosoma mansoni hypothetical protein 0.0057 0.0275 0.0275
Loa Loa (eye worm) hypothetical protein 0.0648 0.576 1
Brugia malayi vesicle-fusing ATPase 0.0648 0.576 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0356 0.0356
Schistosoma mansoni hypothetical protein 0.035 0.2995 0.2995
Loa Loa (eye worm) vps4b-prov protein 0.0057 0.0275 0.0259
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.1853 0.1853
Trypanosoma cruzi katanin, putative 0.0057 0.0275 0.0000043848
Echinococcus multilocularis fidgetin protein 1 0.0057 0.0275 0.0275
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0356 0.0356
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.026 0.026
Trypanosoma cruzi vacuolar transport protein 4A, putative 0.0057 0.0275 0.0000043848
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0282 0.0282
Trypanosoma cruzi vesicular transport protein (CDC48 homologue), putative 0.0057 0.0275 0.0000043848
Onchocerca volvulus Huntingtin homolog 0.0148 0.112 0.0862
Echinococcus multilocularis katanin p60 ATPase containing subunit A1 0.0057 0.0275 0.0275
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.026 0.026
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0662 0.5883 0.5767
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0457 0.3987 0.3987
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.026 0.0232
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.015 0.015
Echinococcus granulosus fidgetin protein 1 0.0057 0.0275 0.0275
Echinococcus granulosus vacuolar protein sorting associated protein 4A 0.0057 0.0275 0.0275
Trypanosoma brucei Valosin-containing protein 0.1048 0.9472 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.026 0.026
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0282 0.0282
Loa Loa (eye worm) hypothetical protein 0.0148 0.112 0.1759

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.86093 uM PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718] ChEMBL. No reference
IC50 (functional) = 14.918 uM PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718] ChEMBL. No reference
IC50 (functional) > 50 uM PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 88.8 uM PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.2617 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 for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.4125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6535 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) = 10 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 44.6684 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) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] 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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