Detailed information for compound 413285

Basic information

Technical information
  • TDR Targets ID: 413285
  • Name: benzyl 4-[(pyrimidin-2-ylamino)methyl]piperid ine-1-carboxylate
  • MW: 326.393 | Formula: C18H22N4O2
  • H donors: 1 H acceptors: 3 LogP: 2.66 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC(CC1)CNc1ncccn1)OCc1ccccc1
  • InChi: 1S/C18H22N4O2/c23-18(24-14-16-5-2-1-3-6-16)22-11-7-15(8-12-22)13-21-17-19-9-4-10-20-17/h1-6,9-10,15H,7-8,11-14H2,(H,19,20,21)
  • InChiKey: RBKBGIONDAWNLO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylic acid benzyl ester
  • phenylmethyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
  • 4-[(2-pyrimidylamino)methyl]piperidine-1-carboxylic acid benzyl ester
  • 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylic acid phenylmethyl ester
  • 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid benzyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 2B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
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
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0164 0.3128 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0164 0.3128 0.5
Echinococcus multilocularis zinc finger protein Ran binding 0.0164 0.3128 0.3128
Trypanosoma cruzi WLM domain containing protein, putative 0.0164 0.3128 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0462 1 1
Onchocerca volvulus 0.0164 0.3128 0.2736
Loa Loa (eye worm) hypothetical protein 0.0164 0.3128 0.2736
Schistosoma mansoni brg-1 associated factor 0.0462 1 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0462 1 1
Schistosoma mansoni hypothetical protein 0.0462 1 1
Schistosoma mansoni RNA binding protein 0.0164 0.3128 0.3128
Loa Loa (eye worm) hypothetical protein 0.0164 0.3128 0.2736
Onchocerca volvulus 0.0164 0.3128 0.2736
Chlamydia trachomatis DNA topoisomerase I 0.0462 1 0.5
Schistosoma mansoni TRABID protein (C64 family) 0.0164 0.3128 0.3128
Onchocerca volvulus 0.0462 1 1
Echinococcus granulosus ring and YY1 binding protein 0.0164 0.3128 0.3128
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0091 0.1433 0.1433
Trypanosoma cruzi hypothetical protein, conserved 0.0164 0.3128 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0462 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0462 1 0.5
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0164 0.3128 0.2736
Trypanosoma cruzi hypothetical protein, conserved 0.0164 0.3128 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0462 1 1
Schistosoma mansoni hypothetical protein 0.0462 1 1
Loa Loa (eye worm) brahma associated protein 0.0462 1 1
Brugia malayi brahma associated protein 60 kDa 0.0462 1 1
Schistosoma mansoni cellular tumor antigen P53 0.0052 0.054 0.054
Leishmania major hypothetical protein, conserved 0.0164 0.3128 0.5
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0164 0.3128 0.3128
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0164 0.3128 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0462 1 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.3128 0.2736
Plasmodium vivax hypothetical protein, conserved 0.0462 1 0.5
Leishmania major hypothetical protein, conserved 0.0164 0.3128 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.0462 1 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0164 0.3128 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0462 1 1
Echinococcus granulosus zinc finger protein Ran binding 0.0164 0.3128 0.3128
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0462 1 0.5
Leishmania major hypothetical protein, conserved 0.0164 0.3128 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0091 0.1433 0.1433
Onchocerca volvulus 0.0164 0.3128 0.2736
Echinococcus multilocularis SWI:SNF matrix associated 0.0462 1 1
Schistosoma mansoni fusion 0.0164 0.3128 0.3128
Schistosoma mansoni hypothetical protein 0.0164 0.3128 0.3128
Chlamydia trachomatis SWIB complex protein 0.0462 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.3128 0.2736
Leishmania major hypothetical protein, conserved 0.0164 0.3128 0.5
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0164 0.3128 0.3128
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0164 0.3128 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0164 0.3128 0.5
Schistosoma mansoni zinc finger protein 0.0164 0.3128 0.3128
Trypanosoma brucei hypothetical protein, conserved 0.0164 0.3128 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0462 1 1
Onchocerca volvulus 0.0164 0.3128 0.2736
Leishmania major hypothetical protein, conserved 0.0164 0.3128 0.5
Echinococcus multilocularis ring and YY1 binding protein 0.0164 0.3128 0.3128
Loa Loa (eye worm) hypothetical protein 0.0164 0.3128 0.2736
Trypanosoma brucei hypothetical protein, conserved 0.0164 0.3128 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0164 0.3128 0.5
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0164 0.3128 0.3128
Schistosoma mansoni hypothetical protein 0.0462 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0462 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0164 0.3128 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0462 1 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0462 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0164 0.3128 0.5
Echinococcus granulosus glutamate NMDA receptor subunit 0.0091 0.1433 0.1433
Echinococcus granulosus Zinc finger RanBP2 type 0.0164 0.3128 0.3128
Echinococcus granulosus tumor protein p63 0.0357 0.7571 0.7571
Echinococcus multilocularis tumor protein p63 0.0357 0.7571 0.7571

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) > 10000 nM Displacement of [35S]MK499 from hERG potassium channel expressed in HEK293 cells ChEMBL. 17249648
Activity (binding) > 10000 nM Displacement of [35S]MK499 from hERG potassium channel expressed in HEK293 cells ChEMBL. 17249648
Cp (ADMET) = 7200 nM Plasma concentration in rat at 30 mg/kg, po after 1 hr ChEMBL. 17249648
Drug uptake (ADMET) = 3100 nM Drug level in rat brain at 30 mg/kg, po after 1 hr ChEMBL. 17249648
IC50 (ADMET) > 25 uM Inhibition of CYP2D6 in human liver microsomes ChEMBL. 17249648
IC50 (ADMET) > 25 uM Inhibition of CYP2C9 in human liver microsomes ChEMBL. 17249648
IC50 (ADMET) > 25 uM Inhibition of CYP3A4 in human liver microsomes ChEMBL. 17249648
IC50 (ADMET) > 25 uM Inhibition of CYP2D6 in human liver microsomes ChEMBL. 17249648
IC50 (ADMET) > 25 uM Inhibition of CYP2C9 in human liver microsomes ChEMBL. 17249648
IC50 (ADMET) > 25 uM Inhibition of CYP3A4 in human liver microsomes ChEMBL. 17249648
Ki (binding) = 23 nM Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells ChEMBL. 17249648
Ki (binding) = 23 nM Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells ChEMBL. 17249648

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

1 literature reference was collected for this gene.

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