Detailed information for compound 1476047

Basic information

Technical information
  • TDR Targets ID: 1476047
  • Name: 4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4- (4-methoxyphenyl)piperazin-1-yl]butan-1-one
  • MW: 435.515 | Formula: C25H29N3O4
  • H donors: 0 H acceptors: 2 LogP: 3.65 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)CCCc1noc(c1)c1ccc(cc1)OC
  • InChi: 1S/C25H29N3O4/c1-30-22-10-6-19(7-11-22)24-18-20(26-32-24)4-3-5-25(29)28-16-14-27(15-17-28)21-8-12-23(31-2)13-9-21/h6-13,18H,3-5,14-17H2,1-2H3
  • InChiKey: YAJBQUYSLXVFSB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[5-(4-methoxyphenyl)isoxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
  • 4-[5-(4-methoxyphenyl)-3-isoxazolyl]-1-[4-(4-methoxyphenyl)-1-piperazinyl]butan-1-one
  • ChemDiv2_006998
  • IDI1_005713
  • MLS000522544
  • SMR000127811

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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
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 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
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni microtubule-associated protein tau 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0012 0.0043 0.1228
Echinococcus granulosus nuclear receptor nhr 48 0.0006 0.0014 0.0014
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0043 0.0043
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1277 0.1277
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0006 0.0014 0.0014
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0043 0.0029
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0237 0.0237
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.3749 0.3749
Loa Loa (eye worm) hypothetical protein 0.0006 0.0017 0.0003
Brugia malayi steroid hormone receptor 0.0012 0.0043 0.0029
Loa Loa (eye worm) hypothetical protein 0.0006 0.0017 0.0003
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0012 0.0043 0.0029
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0043 0.0043
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1277 0.1277
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0043 0.0029
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0043 0.1228
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0043 0.0029
Loa Loa (eye worm) hypothetical protein 0.0012 0.0043 0.0029
Loa Loa (eye worm) hypothetical protein 0.0012 0.0043 0.0029
Schistosoma mansoni Protein orai-1 0.2219 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0043 0.1228
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0017 0.0003
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0017 0.0003
Loa Loa (eye worm) hypothetical protein 0.0012 0.0043 0.0029
Brugia malayi hypothetical protein 0.0006 0.0017 0.0003
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0043 0.0043
Brugia malayi hypothetical protein 0.0286 0.1277 0.1264
Schistosoma mansoni hypothetical protein 0.0058 0.0251 0.0237
Loa Loa (eye worm) hypothetical protein 0.0286 0.1277 0.1264
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0006 0.0014 0.0014
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0043 0.0029
Loa Loa (eye worm) hypothetical protein 0.0006 0.0017 0.0003
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0043 0.0043
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0043 0.0029
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0043 0.0029
Loa Loa (eye worm) hypothetical protein 0.2219 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0043 0.0043
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0043 0.0029
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0043 0.0029
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0043 0.0029
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0043 0.0029
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0017 0.0003
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0043 0.0029
Brugia malayi ecdysteroid receptor 0.0012 0.0043 0.0029
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0237 0.0237
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0237 0.0224
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0237 0.0224
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0043 0.0029
Onchocerca volvulus 0.0058 0.0251 1
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0043 0.0029
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0017 0.0003
Brugia malayi nuclear receptor RXR 0.0006 0.0017 0.0003
Loa Loa (eye worm) hypothetical protein 0.0079 0.0345 0.0332
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0043 0.0029
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0043 0.1228
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0043 0.0029
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0043 0.0043
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0043 0.0043
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.0017 0.0003
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0006 0.0014 0.0014
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0017 0.0017
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0043 0.0043
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0043 0.0029
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.3749 0.374
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0043 0.0043
Echinococcus granulosus calcium release activated calcium channel 0.2219 1 1
Schistosoma mansoni coup transcription factor 0.0012 0.0043 0.0029
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0006 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0012 0.0043 0.0029
Brugia malayi nuclear hormone receptor 0.0012 0.0043 0.0029
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0006 0.0014 0.0014
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0043 0.0029
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0237 0.0224
Loa Loa (eye worm) hypothetical protein 0.0006 0.0017 0.0003
Schistosoma mansoni Protein orai-1 0.2219 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0043 0.0029
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0237 0.0224
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0043 0.0029
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0043 0.0043
Echinococcus granulosus microtubule associated protein 2 0.0833 0.3749 0.3749
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0043 0.0029
Echinococcus granulosus thyroid hormone receptor alpha 0.0006 0.0014 0.0014
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0043 0.0029
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0043 0.0029
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0043 0.0029
Echinococcus granulosus Nuclear hormone receptor HR96 0.0006 0.0014 0.0014
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0043 0.0029
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0043 0.0043
Schistosoma mansoni survival motor neuron protein 0.0058 0.0251 0.0237
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0043 0.0029
Echinococcus multilocularis calcium release activated calcium channel 0.2219 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0006 0.0017 0.0003
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0043 0.0029
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0237 0.0237
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0237 0.0224
Echinococcus granulosus Nuclear hormone receptor HR96 0.0006 0.0014 0.0014
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0043 0.0043
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0043 0.0029
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0012 0.0043 0.0029
Brugia malayi olfactory channel protein osm-9 0.0079 0.0345 0.0332
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0237 0.0237
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0043 0.0029
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0043 0.0029
Brugia malayi hypothetical protein 0.0006 0.0017 0.0003
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0017 0.0017
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0006 0.0014 0.0014
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0043 0.0043
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0043 0.0029
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0043 0.0029
Brugia malayi nuclear receptor NHR-88 0.0012 0.0043 0.0029
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0043 0.0043
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0012 0.0043 0.0029
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0006 0.0014 0.0014
Echinococcus multilocularis nuclear receptor nhr 48 0.0006 0.0014 0.0014
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0043 0.0029
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0043 0.0029
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0043 0.0029
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0251 0.0237
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0043 0.0029
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0043 0.0029
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0043 0.0029

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 1.4125 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 (functional) 8.2753 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 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) = 19.9526 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 31.6228 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 70.7946 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

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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