Detailed information for compound 1587754

Basic information

Technical information
  • TDR Targets ID: 1587754
  • Name: 2-(2-chloro-6-fluorophenyl)-N-[1-(phenylmethy l)piperidin-4-yl]acetamide
  • MW: 360.853 | Formula: C20H22ClFN2O
  • H donors: 1 H acceptors: 1 LogP: 3.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1c(F)cccc1Cl)NC1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C20H22ClFN2O/c21-18-7-4-8-19(22)17(18)13-20(25)23-16-9-11-24(12-10-16)14-15-5-2-1-3-6-15/h1-8,16H,9-14H2,(H,23,25)
  • InChiKey: BRFZZQOUMFCGBY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-chloro-6-fluoro-phenyl)-N-[1-(phenylmethyl)-4-piperidyl]acetamide
  • 2-(2-chloro-6-fluorophenyl)-N-[1-(phenylmethyl)-4-piperidinyl]acetamide
  • N-[1-(benzyl)-4-piperidyl]-2-(2-chloro-6-fluoro-phenyl)acetamide
  • 2-(2-chloro-6-fluoro-phenyl)-N-[1-(phenylmethyl)piperidin-4-yl]ethanamide
  • IVK/0039812

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Giardia lamblia hypothetical protein 0.0047 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0114 0.1186 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.2802 0.3061
Plasmodium vivax hypothetical protein, conserved 0.0114 0.1186 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0047 0 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0114 0.1186 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0114 0.1186 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0114 0.1186 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0114 0.1186 0.1296
Loa Loa (eye worm) hypothetical protein 0.0561 0.9154 0.9154
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0114 0.1186 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.1186 0.1186
Mycobacterium tuberculosis Conserved hypothetical protein 0.0114 0.1186 0.5
Echinococcus granulosus geminin 0.0205 0.2802 0.3061
Brugia malayi amine oxidase, flavin-containing family protein 0.0161 0.2032 0.2032
Loa Loa (eye worm) hypothetical protein 0.0561 0.9154 0.9154
Entamoeba histolytica hypothetical protein 0.0047 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0561 0.9154 1
Echinococcus multilocularis 0.0114 0.1186 0.1296
Echinococcus multilocularis protoporphyrinogen oxidase 0.0114 0.1186 0.1296
Schistosoma mansoni amine oxidase 0.0114 0.1186 0.1296
Plasmodium falciparum protoporphyrinogen oxidase 0.0114 0.1186 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0561 0.9154 1
Echinococcus multilocularis geminin 0.0205 0.2802 0.3061
Mycobacterium ulcerans oxidoreductase 0.0114 0.1186 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.2032 0.2032
Trypanosoma cruzi UDP-galactopyranose mutase 0.0114 0.1186 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0114 0.1186 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0047 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0114 0.1186 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0114 0.1186 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0114 0.1186 0.1296
Leishmania major UDP-galactopyranose mutase 0.0114 0.1186 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0114 0.1186 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0561 0.9154 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.1186 0.1186
Mycobacterium tuberculosis Possible oxidoreductase 0.0114 0.1186 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0114 0.1186 0.5
Onchocerca volvulus 0.0608 1 0.5
Entamoeba histolytica SWIRM domain protein 0.0047 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0114 0.1186 0.5
Schistosoma mansoni amine oxidase 0.0114 0.1186 0.1296
Mycobacterium ulcerans dehydrogenase 0.0114 0.1186 0.5
Mycobacterium ulcerans monoamine oxidase 0.0114 0.1186 0.5
Entamoeba histolytica SWIRM domain protein 0.0047 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0608 1 1
Brugia malayi hypothetical protein 0.0114 0.1186 0.1186
Schistosoma mansoni hypothetical protein 0.0205 0.2802 0.3061
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0114 0.1186 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0114 0.1186 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1458 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) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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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