Detailed information for compound 1231354

Basic information

Technical information
  • TDR Targets ID: 1231354
  • Name: N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3 -yl]methyl]-2-(4-methoxyphenyl)acetamide
  • MW: 388.451 | Formula: C22H26F2N2O2
  • H donors: 1 H acceptors: 1 LogP: 3.58 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1ccc(cc1F)F
  • InChi: 1S/C22H26F2N2O2/c1-28-20-8-4-16(5-9-20)11-22(27)25-13-17-3-2-10-26(14-17)15-18-6-7-19(23)12-21(18)24/h4-9,12,17H,2-3,10-11,13-15H2,1H3,(H,25,27)
  • InChiKey: KKDKEVUBASIBEX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[1-[(2,4-difluorophenyl)methyl]-3-piperidyl]methyl]-2-(4-methoxyphenyl)acetamide
  • N-[[1-[(2,4-difluorophenyl)methyl]-3-piperidinyl]methyl]-2-(4-methoxyphenyl)acetamide
  • N-[[1-(2,4-difluorobenzyl)-3-piperidyl]methyl]-2-(4-methoxyphenyl)acetamide
  • N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]-2-(4-methoxyphenyl)ethanamide
  • MLS001162833
  • N-{[1-(2,4-difluorobenzyl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide
  • SMR000495511

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0202 0.7035 1
Brugia malayi beta-lactamase family protein 0.0043 0.0868 0.1234
Brugia malayi Calcitonin receptor-like protein seb-1 0.0109 0.3437 0.4885
Loa Loa (eye worm) hypothetical protein 0.0043 0.0868 0.1234
Loa Loa (eye worm) hypothetical protein 0.0043 0.0868 0.1234
Loa Loa (eye worm) hypothetical protein 0.0043 0.0868 0.1234
Loa Loa (eye worm) RNA binding protein 0.0202 0.7035 1
Schistosoma mansoni inositol monophosphatase 0.0038 0.0642 0.0913
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0868 0.0868
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0642 0.7398
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.1841 0.1841
Loa Loa (eye worm) hypothetical protein 0.0043 0.0868 0.1234
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.1841 1
Schistosoma mansoni tar DNA-binding protein 0.0202 0.7035 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.1841 1
Schistosoma mansoni tar DNA-binding protein 0.0202 0.7035 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0868 0.0868
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1841 1
Schistosoma mansoni hypothetical protein 0.0035 0.0523 0.0743
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0109 0.3437 0.4885
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0868 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0642 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0642 0.7398
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0642 0.349
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0868 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0523 0.0743
Entamoeba histolytica hypothetical protein 0.0036 0.0562 0.8748
Mycobacterium ulcerans lipase LipD 0.0043 0.0868 0.4717
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0109 0.3437 0.4885
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0562 0.0799
Loa Loa (eye worm) inositol-1 0.0038 0.0642 0.0913
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0868 0.1234
Brugia malayi Inositol-1 0.0038 0.0642 0.0913
Onchocerca volvulus 0.0043 0.0868 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0868 0.1234
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1841 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0868 0.0868
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0035 0.0523 0.0743
Echinococcus multilocularis GPCR, family 2 0.0035 0.0523 0.0743
Mycobacterium ulcerans hypothetical protein 0.0043 0.0868 0.4717
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0202 0.7035 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0868 0.1234
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.2088 0.2968
Brugia malayi RNA recognition motif domain containing protein 0.0202 0.7035 1
Trichomonas vaginalis esterase, putative 0.0043 0.0868 1
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.1841 0.2617
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0642 0.349
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.1841 0.2617
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0868 0.1234
Entamoeba histolytica hypothetical protein 0.0036 0.0562 0.8748
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0642 0.349
Mycobacterium tuberculosis Conserved protein 0.0043 0.0868 0.0868
Brugia malayi beta-lactamase family protein 0.0043 0.0868 0.1234
Loa Loa (eye worm) beta-lactamase 0.0043 0.0868 0.1234
Schistosoma mansoni tar DNA-binding protein 0.0202 0.7035 1
Brugia malayi RNA binding protein 0.0202 0.7035 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0868 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0868 0.0868
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0868 1
Schistosoma mansoni hypothetical protein 0.0035 0.0523 0.0743
Onchocerca volvulus 0.0043 0.0868 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0642 0.7398
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.1841 0.2617
Loa Loa (eye worm) hypothetical protein 0.0109 0.3437 0.4885
Echinococcus granulosus tar DNA binding protein 0.0202 0.7035 1
Schistosoma mansoni hypothetical protein 0.0035 0.0523 0.0743
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0642 0.0913
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0868 1
Schistosoma mansoni tar DNA-binding protein 0.0202 0.7035 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0868 0.0868
Brugia malayi TAR-binding protein 0.0202 0.7035 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0642 0.7398
Brugia malayi beta-lactamase 0.0043 0.0868 0.1234
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0868 0.1234
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0868 0.0868
Mycobacterium tuberculosis Conserved protein 0.0043 0.0868 0.0868
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0642 0.0913
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0562 0.0799
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1841 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0868 0.4717
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0868 0.0868
Schistosoma mansoni hypothetical protein 0.0036 0.0562 0.0799
Entamoeba histolytica hypothetical protein 0.0036 0.0562 0.8748
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0868 0.1234
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0868 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.0868 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.1841 0.2617
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0035 0.0523 0.0743
Echinococcus multilocularis tar DNA binding protein 0.0202 0.7035 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0642 0.7398
Loa Loa (eye worm) hypothetical protein 0.0043 0.0868 0.1234
Schistosoma mansoni hypothetical protein 0.0035 0.0523 0.0743
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.0523 0.0743
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0642 1
Leishmania major hypothetical protein, conserved 0.0043 0.0868 0.4717
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0562 0.0799
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0868 0.4717
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0868 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0035 0.0523 0.0743
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0489 0.0489
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0562 0.8748
Loa Loa (eye worm) hypothetical protein 0.0075 0.2088 0.2968
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0868 0.0868
Brugia malayi hypothetical protein 0.0036 0.0562 0.0799
Schistosoma mansoni inositol monophosphatase 0.0038 0.0642 0.0913
Loa Loa (eye worm) TAR-binding protein 0.0202 0.7035 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0035 0.0523 0.0743
Onchocerca volvulus 0.0043 0.0868 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0868 1
Schistosoma mansoni hypothetical protein 0.0075 0.2088 0.2968
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0868 0.1234
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0868 1
Brugia malayi Latrophilin receptor protein 2 0.0035 0.0523 0.0743
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0868 0.4717
Mycobacterium ulcerans beta-lactamase 0.0043 0.0868 0.4717
Echinococcus granulosus GPCR family 2 0.0035 0.0523 0.0743
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.0523 0.0743
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0868 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0642 0.7398

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 14.7157 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) 39.8107 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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