Detailed information for compound 413190

Basic information

Technical information
  • TDR Targets ID: 413190
  • Name: (3-methylphenyl)methyl 4-[(pyrimidin-2-ylamin o)methyl]piperidine-1-carboxylate
  • MW: 340.419 | Formula: C19H24N4O2
  • H donors: 1 H acceptors: 3 LogP: 3.03 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)COC(=O)N1CCC(CC1)CNc1ncccn1
  • InChi: 1S/C19H24N4O2/c1-15-4-2-5-17(12-15)14-25-19(24)23-10-6-16(7-11-23)13-22-18-20-8-3-9-21-18/h2-5,8-9,12,16H,6-7,10-11,13-14H2,1H3,(H,20,21,22)
  • InChiKey: PYDQZBCLRFOBEW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • m-tolylmethyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
  • 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylic acid m-tolylmethyl ester
  • 4-[(2-pyrimidylamino)methyl]piperidine-1-carboxylic acid (3-methylbenzyl) ester
  • 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylic acid (3-methylphenyl)methyl ester
  • 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid (3-methylbenzyl) 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 multilocularis 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 granulosus 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
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0164 0.3784 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0164 0.3784 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0164 0.3784 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0283 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0283 1 1
Echinococcus granulosus cytochrome P450 2K1 0.0164 0.3784 1
Loa Loa (eye worm) cytochrome P450 0.0164 0.3784 0.2701
Brugia malayi Cytochrome P450 family protein 0.0264 0.9028 0.8436
Schistosoma mansoni cytochrome P450 0.0164 0.3784 1
Trypanosoma cruzi cytochrome P450, putative 0.0283 1 1
Loa Loa (eye worm) CYP4Cod1 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0164 0.3784 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0164 0.3784 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0164 0.3784 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0164 0.3784 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0164 0.3784 0.5
Leishmania major cytochrome p450-like protein 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0164 0.3784 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0164 0.3784 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0164 0.3784 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0164 0.3784 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0164 0.3784 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0164 0.3784 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0164 0.3784 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0164 0.3784 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0164 0.3784 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0164 0.3784 0.5
Brugia malayi Cytochrome P450 family protein 0.0283 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0264 0.9028 0.8858
Trypanosoma brucei cytochrome P450, putative 0.0283 1 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0164 0.3784 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0164 0.3784 0.5
Mycobacterium leprae putative cytochrome p450 0.0164 0.3784 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.3784 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0164 0.3784 0.5
Echinococcus multilocularis 0.0164 0.3784 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0164 0.3784 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 9200 nM Displacement of [35S]MK499 from hERG potassium channel expressed in HEK293 cells ChEMBL. 17249648
Activity (binding) = 9200 nM Displacement of [35S]MK499 from hERG potassium channel expressed in HEK293 cells ChEMBL. 17249648
Ki (binding) = 206 nM Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells ChEMBL. 17249648
Ki (binding) = 206 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.