Detailed information for compound 1253093

Basic information

Technical information
  • TDR Targets ID: 1253093
  • Name: 3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-[(3-m ethoxyphenyl)methyl]propanamide
  • MW: 414.925 | Formula: C23H27ClN2O3
  • H donors: 1 H acceptors: 2 LogP: 3.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cccc(c1)Cl
  • InChi: 1S/C23H27ClN2O3/c1-29-21-9-2-5-18(13-21)15-25-22(27)11-10-17-6-4-12-26(16-17)23(28)19-7-3-8-20(24)14-19/h2-3,5,7-9,13-14,17H,4,6,10-12,15-16H2,1H3,(H,25,27)
  • InChiKey: XVNDMELGKNDEDS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[1-(3-chlorobenzoyl)-3-piperidyl]-N-[(3-methoxyphenyl)methyl]propanamide
  • 3-[1-[(3-chlorophenyl)-oxomethyl]-3-piperidinyl]-N-[(3-methoxyphenyl)methyl]propanamide
  • 3-[1-(3-chlorobenzoyl)-3-piperidyl]-N-(3-methoxybenzyl)propionamide
  • 3-[1-(3-chlorophenyl)carbonylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
  • 3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-(3-methoxybenzyl)propanamide
  • MLS000733164
  • SMR000315231

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL 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
Schistosoma japonicum Lamin-C, putative 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 aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis lamin dm0 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
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Intermediate filament tail domain containing 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
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
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis musashi 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
Echinococcus multilocularis cytoplasmic intermediate filament 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
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein 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
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein 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
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.0087 1 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.063 0.0551
Brugia malayi nuclear hormone receptor 0.002 0.063 0.0315
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.063 0.063
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.063 0.0315
Entamoeba histolytica protein kinase, putative 0.0087 1 0.5
Echinococcus granulosus dual specificity 0.0087 1 1
Echinococcus granulosus intermediate filament protein 0.0033 0.244 0.2377
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.244 0.244
Brugia malayi ecdysteroid receptor 0.002 0.063 0.0315
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0325 0.0325
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.063 0.0551
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8142 0.5
Echinococcus granulosus lamin 0.0033 0.244 0.2377
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.063 0.0551
Onchocerca volvulus 0.0033 0.244 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0087 1 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.8142 0.5
Echinococcus granulosus FTZ F1 alpha 0.002 0.063 0.0551
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.063 0.063
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.063 0.0551
Echinococcus multilocularis lamin 0.0033 0.244 0.2377
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0087 1 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.063 0.0551
Loa Loa (eye worm) RNA binding protein 0.0061 0.6484 0.6484
Schistosoma mansoni tar DNA-binding protein 0.0061 0.6484 0.6248
Echinococcus multilocularis tar DNA binding protein 0.0061 0.6484 0.6454
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.8142 0.8127
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.063 0.0315
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.063 0.0315
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.8142 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.063 0.0315
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.063 0.0315
Loa Loa (eye worm) hypothetical protein 0.002 0.063 0.063
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8142 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.6484 0.6248
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.063 0.063
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.063 0.0551
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.063 0.063
Loa Loa (eye worm) hypothetical protein 0.002 0.063 0.063
Loa Loa (eye worm) hypothetical protein 0.002 0.063 0.063
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.063 0.0551
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.063 0.063
Schistosoma mansoni tar DNA-binding protein 0.0061 0.6484 0.6248
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.063 0.0551
Echinococcus granulosus tar DNA binding protein 0.0061 0.6484 0.6454
Brugia malayi Steroid receptor seven-up type 2 0.002 0.063 0.0315
Echinococcus multilocularis lamin dm0 0.0033 0.244 0.2377
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8142 0.5
Onchocerca volvulus 0.0033 0.244 1
Schistosoma mansoni serine/threonine protein kinase 0.0087 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.063 0.0551
Loa Loa (eye worm) hypothetical protein 0.0016 0.0083 0.0083
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.063 0.0315
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.063 0.0551
Echinococcus granulosus lamin dm0 0.0033 0.244 0.2377
Brugia malayi steroid hormone receptor 0.002 0.063 0.0315
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.8142 0.8127
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.063 0.0315
Loa Loa (eye worm) TAR-binding protein 0.0061 0.6484 0.6484
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.063 0.0315
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.063 0.0551
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.063 0.0315
Loa Loa (eye worm) hypothetical protein 0.002 0.063 0.063
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.8142 0.8017
Echinococcus multilocularis dual specificity 0.0087 1 1
Entamoeba histolytica protein kinase, putative 0.0087 1 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.244 0.2186
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.244 0.244
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.8142 0.8017
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.063 0.0551
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.063 0.0551
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.063 0.0315
Schistosoma mansoni tar DNA-binding protein 0.0061 0.6484 0.6248
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0087 1 0.5
Echinococcus multilocularis FTZ F1 alpha 0.002 0.063 0.0551
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.6484 0.6484
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.063 0.063
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.063 0.0551
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.063 0.0315
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.063 0.0315
Schistosoma mansoni lamin 0.0033 0.244 0.1932
Brugia malayi RNA binding protein 0.0061 0.6484 0.6366
Loa Loa (eye worm) hypothetical protein 0.0086 0.9937 0.9937
Brugia malayi intermediate filament protein 0.0033 0.244 0.2186
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.063 0.0315
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.063 0.063
Loa Loa (eye worm) hypothetical protein 0.002 0.063 0.063
Loa Loa (eye worm) hypothetical protein 0.0032 0.2357 0.2357
Loa Loa (eye worm) intermediate filament protein 0.0033 0.244 0.244
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.063 0.0315
Entamoeba histolytica protein kinase domain containing protein 0.0087 1 0.5
Schistosoma mansoni lamin 0.0033 0.244 0.1932
Echinococcus multilocularis musashi 0.0033 0.244 0.2377
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.063 0.063
Loa Loa (eye worm) steroid hormone receptor 0.002 0.063 0.063
Schistosoma mansoni tar DNA-binding protein 0.0061 0.6484 0.6248
Brugia malayi nuclear receptor NHR-88 0.002 0.063 0.0315
Loa Loa (eye worm) hypothetical protein 0.002 0.063 0.063
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.063 0.0551
Brugia malayi TAR-binding protein 0.0061 0.6484 0.6366
Loa Loa (eye worm) hypothetical protein 0.002 0.063 0.063
Loa Loa (eye worm) hypothetical protein 0.0086 0.9937 0.9937
Schistosoma mansoni intermediate filament proteins 0.0033 0.244 0.1932
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.063 0.0551
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.6484 0.6366
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.063 0.0315

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.9185 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) 35.4813 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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