Detailed information for compound 1438652

Basic information

Technical information
  • TDR Targets ID: 1438652
  • Name: [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4- [di(phenyl)methyl]piperazin-1-yl]methanone
  • MW: 483.558 | Formula: C29H29N3O4
  • H donors: 0 H acceptors: 2 LogP: 4.77 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)c1onc(c1)C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
  • InChi: 1S/C29H29N3O4/c1-34-25-14-13-23(19-27(25)35-2)26-20-24(30-36-26)29(33)32-17-15-31(16-18-32)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19-20,28H,15-18H2,1-2H3
  • InChiKey: QZVNLRBBNPVAQJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [5-(3,4-dimethoxyphenyl)isoxazol-3-yl]-[4-[di(phenyl)methyl]piperazin-1-yl]methanone
  • [5-(3,4-dimethoxyphenyl)-3-isoxazolyl]-[4-[di(phenyl)methyl]-1-piperazinyl]methanone
  • 1-benzhydryl-4-{[5-(3,4-dimethoxyphenyl)isoxazol-3-yl]carbonyl}piperazine
  • MLS000876631
  • SMR000023343
  • MLS000087120

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens snurportin 1 No references
Homo sapiens karyopherin (importin) beta 1 No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens RAN, member RAS oncogene family No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Theileria parva GTP-binding nuclear protein ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium yoelii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania infantum GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium knowlesi GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium hominis GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Trypanosoma brucei gambiense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Entamoeba histolytica Ran family GTPase Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum ko:K07936 GTP-binding nuclear protein Ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Neospora caninum GTP-binding nuclear protein Ran, related Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei gambiense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania mexicana GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania donovani GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Babesia bovis GTP-binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium parvum GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma congolense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Giardia lamblia GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania major GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0026 0.0119 0.0119
Plasmodium falciparum kinesin-5 0.011 0.1135 1
Echinococcus granulosus intermediate filament protein 0.0033 0.0203 0.0203
Schistosoma mansoni hypothetical protein 0.0205 0.2273 0.2517
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.023 0.1089
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0151 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.023 1
Onchocerca volvulus 0.0033 0.0203 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.011 0.1135 0.2649
Loa Loa (eye worm) hypothetical protein 0.0032 0.0196 0.0457
Brugia malayi intermediate filament protein 0.0033 0.0203 0.0577
Leishmania major importin beta-1 subunit, putative 0.0028 0.0151 1
Schistosoma mansoni hypothetical protein 0.0205 0.2273 0.2517
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0203 0.0577
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0151 1
Echinococcus granulosus importin subunit beta 1 0.0035 0.023 0.023
Brugia malayi Kinesin motor domain containing protein 0.011 0.1135 0.353
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.3176 0.7415
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.023 1
Plasmodium vivax kinesin-5 0.011 0.1135 1
Onchocerca volvulus 0.0033 0.0203 0.5
Entamoeba histolytica hypothetical protein 0.0028 0.0151 0.0309
Plasmodium vivax importin-beta 2, putative 0.0035 0.023 0.1089
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0203 0.0473
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0026 0.0119 0.0312
Giardia lamblia Kinesin-5 0.011 0.1135 1
Schistosoma mansoni kinesin eg-5 0.011 0.1135 0.1187
Echinococcus granulosus geminin 0.0205 0.2273 0.2273
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0151 1
Entamoeba histolytica kinesin, putative 0.011 0.1135 1
Echinococcus multilocularis snurportin 1 0.0372 0.4283 0.4283
Echinococcus granulosus snurportin 1 0.0372 0.4283 0.4283
Schistosoma mansoni hypothetical protein 0.0737 0.8676 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0026 0.0119 0.0119
Brugia malayi follicle stimulating hormone receptor 0.028 0.3176 1
Echinococcus multilocularis importin subunit beta 1 0.0035 0.023 0.023
Schistosoma mansoni lamin 0.0033 0.0203 0.0098
Brugia malayi RNA, U transporter 1 0.0099 0.1002 0.3111
Echinococcus granulosus lamin dm0 0.0033 0.0203 0.0203
Schistosoma mansoni importin beta-1 0.0035 0.023 0.0129
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0203 0.0473
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0151 1
Plasmodium falciparum importin beta, putative 0.0035 0.023 0.1089
Echinococcus multilocularis musashi 0.0033 0.0203 0.0203
Schistosoma mansoni hypothetical protein 0.0372 0.4283 0.4866
Echinococcus multilocularis kinesin family 1 0.0847 1 1
Echinococcus multilocularis lamin 0.0033 0.0203 0.0203
Brugia malayi Importin beta-1 subunit 0.0035 0.023 0.0663
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0021 0.0049
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0026 0.0119 0.0278
Toxoplasma gondii kinesin motor domain-containing protein 0.011 0.1135 1
Echinococcus multilocularis lamin dm0 0.0033 0.0203 0.0203
Schistosoma mansoni intermediate filament proteins 0.0033 0.0203 0.0098
Echinococcus granulosus lamin 0.0033 0.0203 0.0203
Loa Loa (eye worm) hypothetical protein 0.0035 0.023 0.0537
Echinococcus multilocularis geminin 0.0205 0.2273 0.2273
Loa Loa (eye worm) hypothetical protein 0.0033 0.0203 0.0473
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.4283 1
Schistosoma mansoni lamin 0.0033 0.0203 0.0098

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0398 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.0398 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 7.3753 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) 10.3225 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 28.1838 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 446.6836 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (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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