Detailed information for compound 1424037

Basic information

Technical information
  • TDR Targets ID: 1424037
  • Name: 2-(3-methylphenyl)-7-[[4-[2-(phenoxy)butanoyl ]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[2, 3-b]pyrimidin-5-one
  • MW: 503.616 | Formula: C27H29N5O3S
  • H donors: 0 H acceptors: 2 LogP: 3.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(C(=O)N1CCN(CC1)Cc1cc(=O)n2c(n1)sc(n2)c1cccc(c1)C)Oc1ccccc1
  • InChi: 1S/C27H29N5O3S/c1-3-23(35-22-10-5-4-6-11-22)26(34)31-14-12-30(13-15-31)18-21-17-24(33)32-27(28-21)36-25(29-32)20-9-7-8-19(2)16-20/h4-11,16-17,23H,3,12-15,18H2,1-2H3
  • InChiKey: KRMRFXDTRXYFLD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(3-methylphenyl)-7-[[4-[1-oxo-2-(phenoxy)butyl]-1-piperazinyl]methyl]-[1,3,4]thiadiazolo[2,3-b]pyrimidin-5-one
  • G768-0181
  • NCGC00134010-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni 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
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein 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
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Intermediate filament protein ifa-1, putative 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
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Lamin-C, putative 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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis musashi 0.0033 0.0206 0.0206
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0544 0.1387
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0544 0.1435
Echinococcus multilocularis lamin 0.0033 0.0206 0.0206
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0021 0.0056
Schistosoma mansoni glycogen phosphorylase 0.0326 0.3792 0.3766
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.022 0.022
Echinococcus granulosus lamin 0.0033 0.0206 0.0206
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.022 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0041 0.0107
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.022 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0326 0.3792 0.3792
Echinococcus granulosus intermediate filament protein 0.0033 0.0206 0.0206
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.022 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0041 0.0041
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0034 0.022 0.022
Brugia malayi carbohydrate phosphorylase 0.0326 0.3792 1
Echinococcus granulosus glycogen phosphorylase 0.0326 0.3792 0.3792
Entamoeba histolytica glycogen phosphorylase, putative 0.0326 0.3792 1
Loa Loa (eye worm) glycogen phosphorylase 0.0326 0.3792 1
Schistosoma mansoni glycogen phosphorylase 0.0326 0.3792 0.3766
Schistosoma mansoni lamin 0.0033 0.0206 0.0166
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.022 0.022
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0034 0.022 0.018
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0544 0.1387
Trichomonas vaginalis glycogen phosphorylase, putative 0.0326 0.3792 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1571 0.4143
Onchocerca volvulus Glycogen phosphorylase homolog 0.0326 0.3792 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0034 0.022 0.022
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1571 0.4143
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0206 0.0544
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Echinococcus granulosus GPCR family 2 0.0019 0.0041 0.0041
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0206 0.0544
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Echinococcus granulosus Glycosyl transferase family 35 0.0326 0.3792 0.3792
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0141 0.153 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0326 0.3792 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0034 0.022 0.058
Echinococcus multilocularis isocitrate dehydrogenase 0.0034 0.022 0.022
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.022 0.022
Loa Loa (eye worm) hypothetical protein 0.0033 0.0206 0.0544
Loa Loa (eye worm) hypothetical protein 0.0019 0.0041 0.0107
Chlamydia trachomatis glycogen phosphorylase 0.0326 0.3792 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.0041 0.0311 0.082
Schistosoma mansoni intermediate filament proteins 0.0033 0.0206 0.0166
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.022 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0034 0.022 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0206 0.049
Loa Loa (eye worm) hypothetical protein 0.0032 0.0199 0.0524
Schistosoma mansoni glycogen phosphorylase 0.0141 0.153 0.1496
Trichomonas vaginalis glycogen phosphorylase, putative 0.0326 0.3792 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0326 0.3792 0.3792
Brugia malayi Isocitrate dehydrogenase 0.0034 0.022 0.0527
Brugia malayi intermediate filament protein 0.0033 0.0206 0.049
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0034 0.022 0.5
Echinococcus granulosus lamin dm0 0.0033 0.0206 0.0206
Echinococcus multilocularis Glycosyl transferase, family 35 0.0326 0.3792 0.3792
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0141 0.153 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0041 0.0041
Echinococcus multilocularis GPCR, family 2 0.0019 0.0041 0.0041
Schistosoma mansoni lamin 0.0033 0.0206 0.0166
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.022 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0041 0.0052
Brugia malayi isocitrate dehydrogenase 0.0034 0.022 0.0527
Giardia lamblia Glycogen phosphorylase 0.0326 0.3792 0.5
Echinococcus multilocularis lamin dm0 0.0033 0.0206 0.0206
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0034 0.022 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0041 0.0052
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0311 0.0769
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0034 0.022 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0544 0.1435
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0041 0.0041
Echinococcus granulosus glycogen phosphorylase 0.0326 0.3792 0.3792
Schistosoma mansoni hypothetical protein 0.0041 0.0311 0.0271
Brugia malayi MH2 domain containing protein 0.0144 0.1571 0.4111

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 5.6234 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 (binding) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.1216 uM PUBCHEM_BIOASSAY: Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Sytravon. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2660, AID2666, AID2667, AID2668, AID2681, AID504465] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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