Detailed information for compound 1265217

Basic information

Technical information
  • TDR Targets ID: 1265217
  • Name: 1-[[2-[1-[3-chloro-5-(trifluoromethyl)pyridin -2-yl]piperidin-4-ylidene]acetyl]amino]-3-phe nylurea
  • MW: 453.845 | Formula: C20H19ClF3N5O2
  • H donors: 3 H acceptors: 3 LogP: 3.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1)NNC(=O)C=C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
  • InChi: 1S/C20H19ClF3N5O2/c21-16-11-14(20(22,23)24)12-25-18(16)29-8-6-13(7-9-29)10-17(30)27-28-19(31)26-15-4-2-1-3-5-15/h1-5,10-12H,6-9H2,(H,27,30)(H2,26,28,31)
  • InChiKey: XYBSEUAUETZXRB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-4-piperidylidene]acetyl]amino]-3-phenyl-urea
  • 1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-4-piperidinylidene]-1-oxoethyl]amino]-3-phenylurea
  • 1-[2-[1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-ylidene]ethanoylamino]-3-phenyl-urea
  • 2-(2-{1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinylidene}acetyl)-N-phenyl-1-hydrazinecarboxamide
  • MLS000546398
  • SMR000169568
  • 5G-940

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0135 0.2006 0.2006
Brugia malayi GH02984p 0.0135 0.2006 0.458
Schistosoma mansoni inositol transporter 0.0528 1 1
Echinococcus multilocularis high affinity choline transporter 1 0.0135 0.2006 0.2006
Loa Loa (eye worm) hypothetical protein 0.0135 0.2006 0.458
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0528 1 1
Echinococcus granulosus high affinity choline transporter 1 0.0135 0.2006 0.2006
Echinococcus granulosus solute carrier family 5 0.0528 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.2006 0.458
Brugia malayi Pre-SET motif family protein 0.0251 0.4379 1
Schistosoma mansoni inositol transporter 0.0528 1 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0528 1 1
Echinococcus granulosus sodium:myo inositol cotransporter 0.0528 1 1
Schistosoma mansoni high-affinity choline transporter 0.0135 0.2006 0.2006
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0135 0.2006 0.2006
Trichomonas vaginalis set domain proteins, putative 0.0286 0.5086 0.5
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0135 0.2006 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.0528 1 1
Schistosoma mansoni sodium/solute symporter 0.0135 0.2006 0.2006
Onchocerca volvulus 0.0286 0.5086 1
Plasmodium vivax SET domain protein, putative 0.0036 0 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.4379 1
Brugia malayi Sodium:solute symporter family protein 0.0135 0.2006 0.458
Echinococcus multilocularis solute carrier family 5 0.0528 1 1
Onchocerca volvulus 0.0135 0.2006 0.3944

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4654 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) 10.4179 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) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 20.5962 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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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