Detailed information for compound 1392345

Basic information

Technical information
  • TDR Targets ID: 1392345
  • Name: 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4- yl]methylsulfonyl]-N-[2-(2,5-dimethoxyphenyl) ethyl]acetamide
  • MW: 492.972 | Formula: C23H25ClN2O6S
  • H donors: 1 H acceptors: 4 LogP: 3.48 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)CCNC(=O)CS(=O)(=O)Cc1nc(oc1C)c1ccccc1Cl)OC
  • InChi: 1S/C23H25ClN2O6S/c1-15-20(26-23(32-15)18-6-4-5-7-19(18)24)13-33(28,29)14-22(27)25-11-10-16-12-17(30-2)8-9-21(16)31-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,25,27)
  • InChiKey: FJXCSKPDIKRBGT-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[2-(2-chlorophenyl)-5-methyl-oxazol-4-yl]methylsulfonyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide
  • 2-[[2-(2-chlorophenyl)-5-methyl-4-oxazolyl]methylsulfonyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide
  • 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948

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 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1355 0.206
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0184 0.0279
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0091 0.0038
Loa Loa (eye worm) hypothetical protein 0.0018 0.0091 0.0105
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0184 0.5
Brugia malayi TAR-binding protein 0.0127 0.3357 0.5106
Loa Loa (eye worm) hypothetical protein 0.0043 0.0854 0.0983
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0854 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0854 0.074
Schistosoma mansoni ran 0.0021 0.0184 0.0061
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0091 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0273 0.1358
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0854 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0123 0.0187
Schistosoma mansoni hypothetical protein 0.0349 1 1
Echinococcus granulosus intermediate filament protein 0.0028 0.0387 0.0267
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0854 1
Entamoeba histolytica hypothetical protein 0.0023 0.0248 0.0957
Brugia malayi hypothetical protein 0.0235 0.6576 1
Schistosoma mansoni intermediate filament proteins 0.0028 0.0387 0.0267
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1431 0.1324
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1355 0.1558
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0305 0.8695 1
Schistosoma mansoni tar DNA-binding protein 0.0127 0.3357 0.3274
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1431 0.1324
Loa Loa (eye worm) hypothetical protein 0.0029 0.041 0.0471
Brugia malayi hypothetical protein 0.0043 0.0853 0.1298
Entamoeba histolytica hypothetical protein 0.0043 0.0853 1
Echinococcus granulosus lamin 0.0028 0.0387 0.0267
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0854 0.1016
Brugia malayi beta-lactamase 0.0043 0.0854 0.1299
Entamoeba histolytica hypothetical protein 0.0043 0.0853 1
Brugia malayi RNA, U transporter 1 0.0081 0.1988 0.3024
Onchocerca volvulus 0.0028 0.0387 0.1602
Echinococcus multilocularis lamin dm0 0.0028 0.0387 0.0267
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0273 0.0271
Echinococcus granulosus lamin dm0 0.0028 0.0387 0.0267
Mycobacterium tuberculosis Conserved protein 0.0043 0.0854 0.1016
Echinococcus granulosus importin subunit beta 1 0.0029 0.041 0.029
Brugia malayi beta-lactamase family protein 0.0043 0.0854 0.1299
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0184 0.0061
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0248 0.0956
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0273 0.1358
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1431 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0127 0.3357 0.3861
Leishmania major importin beta-1 subunit, putative 0.0023 0.0248 0.0514
Schistosoma mansoni tar DNA-binding protein 0.0127 0.3357 0.3274
Mycobacterium tuberculosis Conserved protein 0.0043 0.0854 0.1016
Schistosoma mansoni hypothetical protein 0.0041 0.0785 0.067
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0248 0.0956
Loa Loa (eye worm) hypothetical protein 0.0235 0.6576 0.7563
Brugia malayi MH2 domain containing protein 0.0125 0.3289 0.5002
Loa Loa (eye worm) hypothetical protein 0.0024 0.0273 0.0314
Brugia malayi RNA recognition motif domain containing protein 0.0127 0.3357 0.5106
Loa Loa (eye worm) hypothetical protein 0.0024 0.0273 0.0314
Schistosoma mansoni hypothetical protein 0.0043 0.0853 0.0739
Onchocerca volvulus 0.0043 0.0854 0.8158
Echinococcus multilocularis snurportin 1 0.0305 0.8695 0.8679
Loa Loa (eye worm) hypothetical protein 0.0043 0.0854 0.0983
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0854 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0785 0.1193
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0854 0.074
Loa Loa (eye worm) hypothetical protein 0.0028 0.0387 0.0445
Schistosoma mansoni lamin 0.0028 0.0387 0.0267
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0273 0.0415
Plasmodium vivax importin-beta 2, putative 0.0029 0.041 0.4173
Echinococcus multilocularis geminin 0.0349 1 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0387 0.0445
Brugia malayi Importin beta-1 subunit 0.0029 0.041 0.0623
Loa Loa (eye worm) TAR-binding protein 0.0127 0.3357 0.3861
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.1431 0.1324
Schistosoma mansoni importin beta-1 0.0029 0.041 0.029
Echinococcus multilocularis musashi 0.0028 0.0387 0.0267
Loa Loa (eye worm) hypothetical protein 0.0018 0.0091 0.0105
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.1431 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1431 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0248 0.0956
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0387 0.0445
Echinococcus multilocularis tar DNA binding protein 0.0127 0.3357 0.3274
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.041 0.337
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0273 0.1335
Echinococcus multilocularis importin subunit beta 1 0.0029 0.041 0.029
Schistosoma mansoni ran 0.0021 0.0184 0.0061
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0387 0.0589
Mycobacterium ulcerans hypothetical protein 0.0024 0.0273 0.1358
Loa Loa (eye worm) hypothetical protein 0.0027 0.0372 0.0428
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0854 0.0983
Loa Loa (eye worm) hypothetical protein 0.0043 0.0854 0.0983
Mycobacterium ulcerans lipase LipD 0.0043 0.0854 0.5697
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0854 0.1016
Mycobacterium ulcerans hypothetical protein 0.0043 0.0854 0.5697
Loa Loa (eye worm) hypothetical protein 0.0018 0.0091 0.0105
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0854 0.1299
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.3289 0.3783
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.041 0.1812
Loa Loa (eye worm) hypothetical protein 0.0019 0.0123 0.0142
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.1431 1
Onchocerca volvulus 0.0028 0.0387 0.1602
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0854 0.1016
Schistosoma mansoni tar DNA-binding protein 0.0127 0.3357 0.3274
Loa Loa (eye worm) hypothetical protein 0.0041 0.0785 0.0903
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0273 0.1358
Echinococcus granulosus tar DNA binding protein 0.0127 0.3357 0.3274
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0273 0.1358
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0854 0.5697
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.1431 0.1754
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0854 1
Echinococcus multilocularis survival motor neuron protein 1 0.0235 0.6576 0.6533
Brugia malayi beta-lactamase family protein 0.0043 0.0854 0.1299
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0184 0.0061
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.3289 0.3783
Schistosoma mansoni tar DNA-binding protein 0.0127 0.3357 0.3274
Entamoeba histolytica hypothetical protein 0.0043 0.0853 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0273 0.1335
Plasmodium falciparum importin beta, putative 0.0029 0.041 1
Onchocerca volvulus 0.0048 0.0986 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0273 0.0271
Onchocerca volvulus 0.0043 0.0854 0.8158
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0986 0.1499
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0273 0.0415
Brugia malayi RNA binding protein 0.0127 0.3357 0.5106
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0854 0.074
Loa Loa (eye worm) hypothetical protein 0.0018 0.0091 0.0105
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0273 0.1358
Loa Loa (eye worm) RNA binding protein 0.0127 0.3357 0.3861
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0184 0.0211
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0854 0.1016
Entamoeba histolytica hypothetical protein 0.0043 0.0853 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0854 0.0983
Schistosoma mansoni hypothetical protein 0.0305 0.8695 0.8679
Schistosoma mansoni tar DNA-binding protein 0.0127 0.3357 0.3274
Loa Loa (eye worm) beta-lactamase 0.0043 0.0854 0.0983
Schistosoma mansoni hypothetical protein 0.0349 1 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0273 0.1358
Mycobacterium tuberculosis Conserved protein 0.0043 0.0854 0.1016
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0853 0.0739
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0248 0.0956
Brugia malayi intermediate filament protein 0.0028 0.0387 0.0589
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0273 0.0415
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1355 0.206
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0854 1
Leishmania major hypothetical protein, conserved 0.0043 0.0854 0.5378
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1431 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0273 0.0717
Onchocerca volvulus 0.0043 0.0854 0.8158
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0854 0.074
Loa Loa (eye worm) hypothetical protein 0.0043 0.0854 0.0983
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0123 0.0187
Trichomonas vaginalis esterase, putative 0.0043 0.0854 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0123 0.0142
Echinococcus multilocularis lamin 0.0028 0.0387 0.0267
Mycobacterium leprae Probable lipase LipE 0.0043 0.0854 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0273 0.1358
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0273 0.0717
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0853 0.0739
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0854 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.041 0.337
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0184 0.2903
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0854 0.5697
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0184 0.1211
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0854 0.1016
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7866 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0853 0.0739
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.1431 0.1324
Loa Loa (eye worm) hypothetical protein 0.0024 0.0273 0.0314
Schistosoma mansoni lamin 0.0028 0.0387 0.0267
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0273 0.1335
Loa Loa (eye worm) hypothetical protein 0.0043 0.0854 0.0983
Loa Loa (eye worm) hypothetical protein 0.0018 0.0091 0.0105
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0273 0.0717
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0854 0.1016
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0854 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0854 0.5378
Schistosoma mansoni hypothetical protein 0.0048 0.0986 0.0873
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0854 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0854 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.0854 0.5697
Loa Loa (eye worm) hypothetical protein 0.006 0.1355 0.1558
Schistosoma mansoni survival motor neuron protein 0.0048 0.0986 0.0873
Echinococcus granulosus snurportin 1 0.0305 0.8695 0.8679
Echinococcus granulosus survival motor neuron protein 1 0.0235 0.6576 0.6533
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0854 0.1016

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6964 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) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] 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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