Detailed information for compound 1385116

Basic information

Technical information
  • TDR Targets ID: 1385116
  • Name: N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperi din-3-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carb oxamide
  • MW: 418.531 | Formula: C25H30N4O2
  • H donors: 1 H acceptors: 2 LogP: 3.29 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cnc2n(c1=O)cccc2)C
  • InChi: 1S/C25H30N4O2/c1-18(2)14-19-8-10-20(11-9-19)16-28-12-5-6-21(17-28)27-24(30)22-15-26-23-7-3-4-13-29(23)25(22)31/h3-4,7-11,13,15,18,21H,5-6,12,14,16-17H2,1-2H3,(H,27,30)
  • InChiKey: PYJGHPQLTCNPNC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[1-[(4-isobutylphenyl)methyl]-3-piperidyl]-4-oxo-pyrido[1,2-a]pyrimidine-3-carboxamide
  • N-[1-[(4-isobutylphenyl)methyl]-3-piperidinyl]-4-oxo-3-pyrido[1,2-a]pyrimidinecarboxamide
  • N-[1-(4-isobutylbenzyl)-3-piperidyl]-4-keto-pyrido[1,2-a]pyrimidine-3-carboxamide
  • N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-oxo-pyrido[1,2-a]pyrimidine-3-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0362 0.3229 0.5
Mycobacterium ulcerans peptide deformylase 0.095 1 0.5
Trypanosoma brucei Polypeptide deformylase 1 0.0362 0.3229 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0136 0.0615 0.8623
Echinococcus multilocularis geminin 0.0205 0.141 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0615 0.8623
Leishmania major polypeptide deformylase-like protein, putative 0.0362 0.3229 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0136 0.0615 0.8623
Trypanosoma cruzi Peptide deformylase 2, putative 0.0362 0.3229 0.5
Treponema pallidum polypeptide deformylase (def) 0.095 1 0.5
Onchocerca volvulus 0.0136 0.0615 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.095 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.0439 0.6158
Brugia malayi MH2 domain containing protein 0.0144 0.0713 1
Plasmodium vivax peptide deformylase, putative 0.095 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.0439 0.6158
Schistosoma mansoni hypothetical protein 0.0205 0.141 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0713 1
Plasmodium falciparum peptide deformylase 0.095 1 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.0439 0.6158
Schistosoma mansoni hypothetical protein 0.0205 0.141 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.095 1 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0362 0.3229 0.5
Toxoplasma gondii hypothetical protein 0.095 1 0.5
Echinococcus granulosus geminin 0.0205 0.141 1
Loa Loa (eye worm) hypothetical protein 0.012 0.0439 0.6158
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.095 1 0.5
Schistosoma mansoni inhibitor of apoptosis protein 0.0136 0.0615 0.4361
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0713 1
Trypanosoma brucei Peptide deformylase 2 0.0362 0.3229 0.5
Schistosoma mansoni hypothetical protein 0.0136 0.0615 0.4361
Onchocerca volvulus Deterin homolog 0.0136 0.0615 0.5
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0136 0.0615 0.4361
Trypanosoma cruzi Peptide deformylase 2, putative 0.0362 0.3229 0.5
Loa Loa (eye worm) hypothetical protein 0.0136 0.0615 0.8623

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 4.4668 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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