Detailed information for compound 1420820

Basic information

Technical information
  • TDR Targets ID: 1420820
  • Name: 4-(4-bromophenyl)sulfonyl-N-ethyl-2-(4-methox yphenyl)-1,3-oxazol-5-amine
  • MW: 437.308 | Formula: C18H17BrN2O4S
  • H donors: 1 H acceptors: 3 LogP: 5.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNc1oc(nc1S(=O)(=O)c1ccc(cc1)Br)c1ccc(cc1)OC
  • InChi: 1S/C18H17BrN2O4S/c1-3-20-17-18(26(22,23)15-10-6-13(19)7-11-15)21-16(25-17)12-4-8-14(24-2)9-5-12/h4-11,20H,3H2,1-2H3
  • InChiKey: XEEMITAGKWAECL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(4-bromophenyl)sulfonyl-N-ethyl-2-(4-methoxyphenyl)oxazol-5-amine
  • 4-(4-bromophenyl)sulfonyl-N-ethyl-2-(4-methoxyphenyl)-5-oxazolamine
  • [4-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)oxazol-5-yl]-ethyl-amine
  • 4-[(4-bromophenyl)sulfonyl]-N-ethyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
  • MLS000538254
  • SMR000144295
  • ZINC01052975

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma mansoni microtubule-associated protein tau 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
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0323 0.0323
Brugia malayi Latrophilin receptor protein 2 0.0146 0.1343 0.17
Trypanosoma brucei PAB1-binding protein , putative 0.0078 0.0639 1
Schistosoma mansoni regulator of G protein signaling 0.0017 0.0007 0.0008
Brugia malayi latrophilin 2 splice variant baaae 0.0315 0.3102 0.3927
Schistosoma mansoni tar DNA-binding protein 0.0777 0.7901 0.9313
Echinococcus granulosus regulator of G protein signaling 7 0.0017 0.0007 0.0008
Leishmania major hypothetical protein, conserved 0.0078 0.0639 1
Echinococcus granulosus Pleckstrin G protein interacting region 0.0017 0.0007 0.0008
Echinococcus granulosus regulator of G protein signaling 7 0.0017 0.0007 0.0008
Loa Loa (eye worm) MH2 domain-containing protein 0.0245 0.2369 0.2998
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0035 0.0191 0.0191
Brugia malayi Isocitrate dehydrogenase 0.0048 0.0323 0.0408
Loa Loa (eye worm) hypothetical protein 0.0017 0.0007 0.0009
Brugia malayi RNA binding protein 0.0777 0.7901 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0078 0.0639 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0146 0.1343 0.17
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0017 0.0007 0.0009
Loa Loa (eye worm) hypothetical protein 0.015 0.139 0.1759
Schistosoma mansoni dep domain containing protein 0.0017 0.0007 0.0008
Schistosoma mansoni tar DNA-binding protein 0.0777 0.7901 0.9313
Entamoeba histolytica hypothetical protein 0.0043 0.0278 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0146 0.1343 0.1583
Echinococcus multilocularis isocitrate dehydrogenase 0.0048 0.0323 0.0323
Brugia malayi hypothetical protein 0.0078 0.0639 0.0809
Schistosoma mansoni hypothetical protein 0.0035 0.0191 0.0225
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0352 0.3489 1
Schistosoma mansoni hypothetical protein 0.0043 0.0278 0.0328
Onchocerca volvulus 0.015 0.139 0.3972
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0278 0.0328
Echinococcus multilocularis regulator of G protein signaling 7 0.0017 0.0007 0.0007
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0278 0.0328
Echinococcus granulosus GPCR family 2 0.0146 0.1343 0.1583
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0777 0.7901 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0278 0.0278
Brugia malayi hypothetical protein 0.0043 0.0278 0.0352
Entamoeba histolytica hypothetical protein 0.0043 0.0278 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0323 0.0323
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0461 0.4619 0.5845
Brugia malayi TAR-binding protein 0.0777 0.7901 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.1343 0.17
Brugia malayi Calcitonin receptor-like protein seb-1 0.0461 0.4619 0.5845
Brugia malayi isocitrate dehydrogenase 0.0048 0.0323 0.0408
Toxoplasma gondii isocitrate dehydrogenase 0.0048 0.0323 0.499
Trypanosoma cruzi PAB1-binding protein , putative 0.0078 0.0639 1
Loa Loa (eye worm) TAR-binding protein 0.0777 0.7901 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0048 0.0323 0.5
Brugia malayi hypothetical protein 0.005 0.0351 0.0445
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0048 0.0323 0.038
Plasmodium falciparum ataxin-2 like protein, putative 0.0078 0.0639 1
Brugia malayi hypothetical protein 0.0017 0.0007 0.0009
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0146 0.1343 0.1583
Toxoplasma gondii isocitrate dehydrogenase 0.0048 0.0323 0.499
Echinococcus granulosus tar DNA binding protein 0.0777 0.7901 0.9313
Schistosoma mansoni z-protein (S1r protein) 0.0017 0.0007 0.0008
Schistosoma mansoni hypothetical protein 0.0146 0.1343 0.1583
Loa Loa (eye worm) latrophilin receptor protein 2 0.0146 0.1343 0.17
Loa Loa (eye worm) hypothetical protein 0.0315 0.3102 0.3927
Brugia malayi MH2 domain containing protein 0.0245 0.2369 0.2998
Loa Loa (eye worm) RNA binding protein 0.0777 0.7901 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0146 0.1343 0.1343
Schistosoma mansoni tar DNA-binding protein 0.0777 0.7901 0.9313
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0017 0.0007 0.0008
Plasmodium vivax ataxin-2 like protein, putative 0.0078 0.0639 1
Entamoeba histolytica hypothetical protein 0.0043 0.0278 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0035 0.0191 0.0225
Loa Loa (eye worm) hypothetical protein 0.0461 0.4619 0.5845
Toxoplasma gondii LsmAD domain-containing protein 0.0078 0.0639 1
Echinococcus granulosus segment polarity protein dishevelled 0.0017 0.0007 0.0008
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0323 0.0323
Loa Loa (eye worm) hypothetical protein 0.0017 0.0007 0.0009
Schistosoma mansoni dishevelled 0.0017 0.0007 0.0008
Loa Loa (eye worm) hypothetical protein 0.0352 0.3489 0.4415
Schistosoma mansoni hypothetical protein 0.0315 0.3102 0.3657
Echinococcus granulosus segment polarity protein dishevelled 0.0017 0.0007 0.0008
Echinococcus multilocularis segment polarity protein dishevelled 0.0017 0.0007 0.0007
Brugia malayi N-terminal motif family protein 0.0352 0.3489 0.4415
Plasmodium falciparum ataxin-2 like protein, putative 0.0078 0.0639 1
Echinococcus multilocularis GPCR, family 2 0.0146 0.1343 0.1343
Schistosoma mansoni tar DNA-binding protein 0.0777 0.7901 0.9313
Brugia malayi DIX domain containing protein 0.0017 0.0007 0.0009
Loa Loa (eye worm) isocitrate dehydrogenase 0.0048 0.0323 0.0408
Entamoeba histolytica hypothetical protein 0.0043 0.0278 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.8484 0.8484
Loa Loa (eye worm) transcription factor SMAD2 0.0245 0.2369 0.2998
Brugia malayi hypothetical protein 0.0017 0.0007 0.0009
Schistosoma mansoni dishevelled 0.0017 0.0007 0.0008
Brugia malayi hypothetical protein 0.015 0.139 0.1759
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0017 0.0007 0.0009
Echinococcus granulosus microtubule associated protein 2 0.0833 0.8484 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0639 0.0809
Brugia malayi regulator of G-protein signaling egl-10 0.0017 0.0007 0.0009
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.8484 1
Brugia malayi RNA recognition motif domain containing protein 0.0777 0.7901 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0007 0.0009
Loa Loa (eye worm) DIX domain-containing protein 0.0017 0.0007 0.0009
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0461 0.4619 0.5845
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0017 0.0007 0.0009
Schistosoma mansoni hypothetical protein 0.0146 0.1343 0.1583
Schistosoma mansoni hypothetical protein 0.0146 0.1343 0.1583
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0048 0.0323 0.0323
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0048 0.0323 0.038
Echinococcus multilocularis regulator of G protein signaling 7 0.0017 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0146 0.1343 0.1583
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0017 0.0007 0.0007
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0146 0.1343 0.1343
Echinococcus multilocularis tar DNA binding protein 0.0777 0.7901 0.7901
Schistosoma mansoni tar DNA-binding protein 0.0777 0.7901 0.9313
Echinococcus multilocularis segment polarity protein dishevelled 0.0017 0.0007 0.0007

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0065 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) 2.31 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 10.3225 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) = 11.2202 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 (functional) 13.1154 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) 22.3872 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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 Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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