Detailed information for compound 1403563

Basic information

Technical information
  • TDR Targets ID: 1403563
  • Name: [1-[(6-methylpyridin-2-yl)methyl]piperidin-3- yl]-[4-(trifluoromethyl)phenyl]methanone
  • MW: 362.389 | Formula: C20H21F3N2O
  • H donors: 0 H acceptors: 2 LogP: 3.84 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(n1)CN1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C20H21F3N2O/c1-14-4-2-6-18(24-14)13-25-11-3-5-16(12-25)19(26)15-7-9-17(10-8-15)20(21,22)23/h2,4,6-10,16H,3,5,11-13H2,1H3
  • InChiKey: STFJYSISTVLIAU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [1-[(6-methyl-2-pyridyl)methyl]-3-piperidyl]-[4-(trifluoromethyl)phenyl]methanone
  • [1-[(6-methyl-2-pyridyl)methyl]-3-piperidinyl]-[4-(trifluoromethyl)phenyl]methanone
  • MLS000733726
  • SMR000316802
  • {1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}[4-(trifluoromethyl)phenyl]methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans amidase 0.0041 0.088 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0208 0.0208
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0041 0.088 0.5
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0041 0.088 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0041 0.088 0.088
Brugia malayi hypothetical protein 0.0286 0.8298 0.8298
Trypanosoma cruzi amidase, putative 0.0041 0.088 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.1457 0.1457
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0041 0.088 0.5
Mycobacterium ulcerans amidase 0.0041 0.088 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1457 0.1457
Schistosoma mansoni hypothetical protein 0.0019 0.0208 0.0208
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0208 0.0208
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0041 0.088 0.088
Leishmania major hypothetical protein, conserved 0.0041 0.088 0.5
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0041 0.088 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0208 0.0208
Brugia malayi Amidase family protein 0.0041 0.088 0.088
Trypanosoma cruzi amidase, putative 0.0041 0.088 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.0879 0.0879
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0208 0.0208
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0041 0.088 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0041 0.088 0.088
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0208 0.0208
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.8298 0.8298
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1457 0.1457
Mycobacterium ulcerans peptide amidase, GatA 0.0041 0.088 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.4006 0.4006
Loa Loa (eye worm) hypothetical protein 0.0041 0.0879 0.0879
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0041 0.088 0.088
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0208 0.0208
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0041 0.088 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.0208 0.0208
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0041 0.088 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4006 0.4006
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0041 0.088 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.8298 0.8298
Echinococcus granulosus GPCR family 2 0.0019 0.0208 0.0208
Schistosoma mansoni hypothetical protein 0.0058 0.1398 0.1398
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1398 0.1398
Loa Loa (eye worm) hypothetical protein 0.0019 0.0208 0.0208
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0041 0.088 0.5
Mycobacterium ulcerans amidase 0.0041 0.088 0.5
Loa Loa (eye worm) amidase 0.0041 0.088 0.088
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0041 0.088 0.088
Mycobacterium ulcerans amidase 0.0041 0.088 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0879 0.0879
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0041 0.088 0.5
Schistosoma mansoni survival motor neuron protein 0.0058 0.1398 0.1398
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0041 0.088 0.5
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0041 0.088 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4006 0.4006
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0041 0.088 0.5
Mycobacterium ulcerans amidase 0.0041 0.088 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0208 0.0208
Schistosoma mansoni hypothetical protein 0.0019 0.0208 0.0208
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0041 0.088 0.088
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0041 0.088 0.5
Onchocerca volvulus 0.0058 0.1398 1
Brugia malayi Amidase family protein 0.0041 0.088 0.088
Loa Loa (eye worm) amidase 0.0041 0.088 0.088
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1457 0.1457
Loa Loa (eye worm) hypothetical protein 0.0286 0.8298 0.8298
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0208 0.0208
Schistosoma mansoni hypothetical protein 0.0019 0.0208 0.0208
Brugia malayi putative amidase 0.0041 0.088 0.088

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3323 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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) = 7.9433 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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
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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