Detailed information for compound 1321548

Basic information

Technical information
  • TDR Targets ID: 1321548
  • Name: (3-fluoro-4-methoxyphenyl)methyl 1-(4-chlorob enzoyl)piperidine-4-carboxylate
  • MW: 405.847 | Formula: C21H21ClFNO4
  • H donors: 0 H acceptors: 2 LogP: 3.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1F)COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)Cl
  • InChi: 1S/C21H21ClFNO4/c1-27-19-7-2-14(12-18(19)23)13-28-21(26)16-8-10-24(11-9-16)20(25)15-3-5-17(22)6-4-15/h2-7,12,16H,8-11,13H2,1H3
  • InChiKey: OZZHEGPGZJAUAT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3-fluoro-4-methoxy-phenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
  • 1-[(4-chlorophenyl)-oxomethyl]-4-piperidinecarboxylic acid (3-fluoro-4-methoxyphenyl)methyl ester
  • 1-(4-chlorobenzoyl)isonipecotic acid (3-fluoro-4-methoxy-benzyl) ester
  • (3-fluoro-4-methoxy-phenyl)methyl 1-(4-chlorophenyl)carbonylpiperidine-4-carboxylate
  • T5498369
  • ZINC07537586

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0022 0.0062 0.0298
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0261 0.3022 0.7848
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Loa Loa (eye worm) hypothetical protein 0.0021 0.0052 0.0052
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0389 0.101
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Entamoeba histolytica hypothetical protein 0.003 0.0163 1
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0021 0.0052 0.0052
Echinococcus multilocularis geminin 0.0205 0.2323 0.6031
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Brugia malayi RNA binding protein 0.0328 0.3851 0.3851
Loa Loa (eye worm) RNA binding protein 0.0328 0.3851 0.3851
Brugia malayi Isocitrate dehydrogenase 0.0048 0.0389 0.0389
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0022 0.0062 0.0298
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0826 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0062 0.0062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Loa Loa (eye worm) hypothetical protein 0.0021 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0826 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0022 0.0062 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Echinococcus granulosus nibrin 0.0021 0.0052 0.0136
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0022 0.0062 0.0904
Loa Loa (eye worm) hypothetical protein 0.0261 0.3022 0.3022
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Echinococcus multilocularis replication factor c subunit 1 0.0021 0.0052 0.0136
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Loa Loa (eye worm) hypothetical protein 0.0021 0.0052 0.0052
Echinococcus granulosus GPCR family 2 0.0261 0.3022 0.7848
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0022 0.0062 0.0298
Brugia malayi Calcitonin receptor-like protein seb-1 0.0826 1 1
Echinococcus granulosus serine protein kinase ATM 0.003 0.0163 0.0424
Schistosoma mansoni hypothetical protein 0.0261 0.3022 0.4464
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0261 0.3022 0.3022
Schistosoma mansoni chromosome transmission fidelity factor 0.0021 0.0052 0.0077
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0048 0.0389 1
Loa Loa (eye worm) TAR-binding protein 0.0328 0.3851 0.3851
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0022 0.0062 0.0298
Chlamydia trachomatis DNA ligase 0.0021 0.0052 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0048 0.0389 1
Echinococcus multilocularis tar DNA binding protein 0.0328 0.3851 1
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0138 0.2541
Brugia malayi TAR-binding protein 0.0328 0.3851 0.3851
Brugia malayi DKFZp564C0469 protein 0.0021 0.0052 0.0052
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0389 0.101
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.0163 0.0163
Trypanosoma cruzi target of rapamycin kinase 3 0.0022 0.0062 0.0298
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.0163 0.3294
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0261 0.3022 0.7848
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.0111 0.1751
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.0062 0.0298
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0022 0.0062 0.0092
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0138 0.2541
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Echinococcus granulosus replication factor c subunit 1 0.0021 0.0052 0.0136
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3851 0.5688
Brugia malayi hypothetical protein 0.0021 0.0052 0.0052
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0138 0.2541
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0389 0.101
Brugia malayi hypothetical protein 0.0021 0.0052 0.0052
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0261 0.3022 0.7848
Loa Loa (eye worm) hypothetical protein 0.0028 0.0138 0.0138
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0022 0.0062 0.0298
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0048 0.0389 1
Brugia malayi MH2 domain containing protein 0.0246 0.2839 0.2839
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0021 0.0052 0.5
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.0062 0.0298
Brugia malayi isocitrate dehydrogenase 0.0048 0.0389 0.0389
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.0062 0.0062
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0048 0.0389 0.101
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3851 0.5688
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0063 0.0313
Schistosoma mansoni hypothetical protein 0.0564 0.677 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0048 0.0389 1
Echinococcus granulosus geminin 0.0205 0.2323 0.6031
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0022 0.0062 0.0298
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.0063 0.0016
Giardia lamblia GTOR 0.0022 0.0062 1
Toxoplasma gondii isocitrate dehydrogenase 0.0048 0.0389 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0022 0.0062 0.0092
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0021 0.0052 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0062 0.0062
Brugia malayi topoisomerase 0.0021 0.0052 0.0052
Echinococcus multilocularis nibrin 0.0021 0.0052 0.0136
Loa Loa (eye worm) hypothetical protein 0.0564 0.677 0.677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.0163 0.0241
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0261 0.3022 0.7848
Schistosoma mansoni hypothetical protein 0.0205 0.2323 0.3431
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Echinococcus granulosus tar DNA binding protein 0.0328 0.3851 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0048 0.0389 1
Echinococcus multilocularis GPCR, family 2 0.0261 0.3022 0.7848
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0022 0.0062 0.0162
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0138 0.2541
Schistosoma mansoni hypothetical protein 0.0261 0.3022 0.4464
Schistosoma mansoni topbp1 0.0021 0.0052 0.0077
Loa Loa (eye worm) MH2 domain-containing protein 0.0246 0.2839 0.2839
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.0062 0.0062
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3851 0.5688
Brugia malayi hypothetical protein 0.0028 0.0138 0.0138
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0048 0.0389 0.0575
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0021 0.0052 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3851 0.5688
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Toxoplasma gondii isocitrate dehydrogenase 0.0048 0.0389 1
Toxoplasma gondii FATC domain-containing protein 0.003 0.0163 0.3294
Brugia malayi hypothetical protein 0.0018 0.0016 0.0016
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0048 0.0389 0.101
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.0163 0.3294
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0048 0.0389 1
Schistosoma mansoni topbp1 0.0021 0.0052 0.0077
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0328 0.3851 0.3851
Schistosoma mansoni DNA ligase IV 0.0021 0.0052 0.0077
Loa Loa (eye worm) transcription factor SMAD2 0.0246 0.2839 0.2839
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0022 0.0062 0.0162
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0022 0.0062 0.0162
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Schistosoma mansoni hypothetical protein 0.0261 0.3022 0.4464
Loa Loa (eye worm) latrophilin receptor protein 2 0.0261 0.3022 0.3022
Leishmania major hypothetical protein, conserved 0.0028 0.0138 0.2312
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0138 0.2541
Schistosoma mansoni hypothetical protein 0.0205 0.2323 0.3431
Loa Loa (eye worm) hypothetical protein 0.0021 0.0052 0.0052
Treponema pallidum DNA ligase (lig) 0.0021 0.0052 0.5
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3851 0.5688
Brugia malayi Pax transcription activation domain interacting protein 0.0021 0.0052 0.0052
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0138 0.2541
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0138 0.2541
Brugia malayi latrophilin 2 splice variant baaae 0.0564 0.677 0.677
Brugia malayi RNA recognition motif domain containing protein 0.0328 0.3851 0.3851
Onchocerca volvulus 0.0021 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0052 0.0052
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0048 0.0389 0.5
Toxoplasma gondii target of rapamycin (TOR), putative 0.0022 0.0062 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0163 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Loa Loa (eye worm) isocitrate dehydrogenase 0.0048 0.0389 0.0389
Schistosoma mansoni hypothetical protein 0.0261 0.3022 0.4464
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0022 0.0062 0.0162
Echinococcus multilocularis serine protein kinase ATM 0.003 0.0163 0.0424
Loa Loa (eye worm) hypothetical protein 0.0026 0.0111 0.0111
Loa Loa (eye worm) hypothetical protein 0.0021 0.0052 0.0052
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Brugia malayi Latrophilin receptor protein 2 0.0261 0.3022 0.3022
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0022 0.0062 0.0904
Echinococcus multilocularis isocitrate dehydrogenase 0.0048 0.0389 0.101
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0048 0.0389 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0062 0.0904

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0787 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) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 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) 14.581 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) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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

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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