Detailed information for compound 1261533

Basic information

Technical information
  • TDR Targets ID: 1261533
  • Name: 2-acetamido-3-(3,5-dimethoxyphenyl)-N-[1-(4-m ethylbenzoyl)piperidin-4-yl]propanamide
  • MW: 467.557 | Formula: C26H33N3O5
  • H donors: 2 H acceptors: 3 LogP: 2.89 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1)OC)CC(C(=O)NC1CCN(CC1)C(=O)c1ccc(cc1)C)NC(=O)C
  • InChi: 1S/C26H33N3O5/c1-17-5-7-20(8-6-17)26(32)29-11-9-21(10-12-29)28-25(31)24(27-18(2)30)15-19-13-22(33-3)16-23(14-19)34-4/h5-8,13-14,16,21,24H,9-12,15H2,1-4H3,(H,27,30)(H,28,31)
  • InChiKey: PAAUNGAKZSVDBN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-acetamido-3-(3,5-dimethoxyphenyl)-N-[1-(4-methylbenzoyl)-4-piperidyl]propanamide
  • 2-acetamido-3-(3,5-dimethoxyphenyl)-N-[1-[(4-methylphenyl)-oxomethyl]-4-piperidinyl]propanamide
  • 2-acetamido-3-(3,5-dimethoxyphenyl)-N-[1-(4-methylbenzoyl)-4-piperidyl]propionamide
  • 2-acetamido-3-(3,5-dimethoxyphenyl)-N-[1-(4-methylphenyl)carbonylpiperidin-4-yl]propanamide
  • ASN 07030725

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cpg binding protein 0.0037 0.0907 0.0888
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0102 1
Echinococcus multilocularis dihydrofolate reductase 0.0362 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0102 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0362 1 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.0852 0.0686
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0182 0.006
Echinococcus multilocularis cpg binding protein 0.0037 0.0907 0.0794
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0123 0.0102
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0138 0.3751 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0852 0.0682
Schistosoma mansoni cpg binding protein 0.0035 0.0852 0.0832
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0362 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0102 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0138 0.3751 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0102 1
Trichomonas vaginalis helicase, putative 0.0008 0.0102 1
Onchocerca volvulus 0.0035 0.0852 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0182 0.006
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0102 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0138 0.3751 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.0907 0.0888
Echinococcus multilocularis geminin 0.0205 0.5604 0.555
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0102 1
Schistosoma mansoni hypothetical protein 0.0205 0.5604 0.5595
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0102 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0102 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0102 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0102 1
Echinococcus granulosus geminin 0.0205 0.5604 0.555
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0138 0.3751 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0102 1
Schistosoma mansoni dihydrofolate reductase 0.0362 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0102 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0138 0.3751 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1939 0.1922
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0102 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0102 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0102 1
Schistosoma mansoni hypothetical protein 0.0205 0.5604 0.5595
Brugia malayi Dihydrofolate reductase 0.0362 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0362 1 0.5
Echinococcus granulosus dihydrofolate reductase 0.0362 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.0362 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0138 0.3751 0.5
Echinococcus granulosus cpg binding protein 0.0037 0.0907 0.0794
Chlamydia trachomatis dihydrofolate reductase 0.0362 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0102 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0102 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4581 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 58.4789 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) 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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