Detailed information for compound 1274090

Basic information

Technical information
  • TDR Targets ID: 1274090
  • Name: 2-phenyl-N-[2,2,2-trichloro-1-[(3-methylpheny l)amino]ethyl]acetamide
  • MW: 371.689 | Formula: C17H17Cl3N2O
  • H donors: 2 H acceptors: 1 LogP: 5.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(C(Cl)(Cl)Cl)Nc1cccc(c1)C)Cc1ccccc1
  • InChi: 1S/C17H17Cl3N2O/c1-12-6-5-9-14(10-12)21-16(17(18,19)20)22-15(23)11-13-7-3-2-4-8-13/h2-10,16,21H,11H2,1H3,(H,22,23)
  • InChiKey: PEPHTTIVBNCUPL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-phenyl-N-[2,2,2-trichloro-1-[(3-methylphenyl)amino]ethyl]ethanamide
  • ST5033695
  • MLS000722191
  • SMR000235896

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 lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.5912 0.5912
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.095 0.1085
Echinococcus multilocularis Polycystic kidney disease protein 0.002 0.1019 0.1019
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0014 0.0523 0.0484
Echinococcus granulosus Polycystic kidney disease protein 0.002 0.1019 0.1019
Loa Loa (eye worm) hypothetical protein 0.0014 0.0523 0.037
Schistosoma mansoni hypothetical protein 0.0019 0.095 0.095
Schistosoma mansoni polycystin 1-related 0.002 0.1019 0.1019
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0101 0.8374 0.8374
Schistosoma mansoni hypothetical protein 0.0019 0.095 0.095
Schistosoma mansoni lipoxygenase 0.0118 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2962 0.3923
Echinococcus granulosus GPCR family 3 C terminal 0.0014 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.002 0.1019 0.0924
Schistosoma mansoni hypothetical protein 0.002 0.1019 0.1019
Schistosoma mansoni rab6-interacting 0.002 0.1019 0.1019
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.095 0.0847
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0023 0.128 0.1217
Loa Loa (eye worm) hypothetical protein 0.0023 0.128 0.1217
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0074 0.5963 0.5963
Onchocerca volvulus 0.0035 0.2373 1
Brugia malayi hypothetical protein 0.002 0.1019 0.1183
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.095 0.095
Schistosoma mansoni lipoxygenase 0.0083 0.6755 0.6755
Plasmodium vivax multidomain scavenger receptor, putative 0.002 0.1019 0.5
Onchocerca volvulus 0.002 0.1019 0.2679
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.4695 0.6368
Plasmodium falciparum LCCL domain-containing protein 0.002 0.1019 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.095 0.0847
Brugia malayi hypothetical protein 0.002 0.1019 0.1183
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.4695 0.6368
Schistosoma mansoni metabotropic glutamate receptor 0.0074 0.5963 0.5963
Schistosoma mansoni cpg binding protein 0.0037 0.2553 0.2553
Loa Loa (eye worm) hypothetical protein 0.0109 0.9132 1
Schistosoma mansoni hypothetical protein 0.0041 0.2962 0.2962
Echinococcus granulosus GPCR family 2 0.0019 0.095 0.095
Onchocerca volvulus 0.002 0.1019 0.2679
Schistosoma mansoni hypothetical protein 0.0019 0.095 0.095
Brugia malayi Latrophilin receptor protein 2 0.0019 0.095 0.1085
Loa Loa (eye worm) doublecortin family protein 0.002 0.1019 0.0924
Brugia malayi Metabotropic glutamate receptor precursor. 0.0088 0.727 1
Echinococcus granulosus RUN 0.002 0.1019 0.1019
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.5196 0.5
Brugia malayi metabotropic glutamate receptor type 2 0.0043 0.3142 0.4177
Schistosoma mansoni loxhd1 0.002 0.1019 0.1019
Loa Loa (eye worm) hypothetical protein 0.0041 0.2962 0.3098
Brugia malayi CXXC zinc finger family protein 0.0035 0.2373 0.3092
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.095 0.095
Schistosoma mansoni metabotropic glutamate receptor 0.0043 0.3142 0.3142
Loa Loa (eye worm) hypothetical protein 0.006 0.4695 0.5037
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0192 0.0192
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.008 0.6513 0.8932
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.1019 0.1019
Loa Loa (eye worm) glutamate receptor 0.0035 0.2384 0.2452
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0192 0.0192
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.2373 0.2439
Echinococcus multilocularis GPCR, family 2 0.0019 0.095 0.095
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.095 0.095
Schistosoma mansoni hypothetical protein 0.0019 0.095 0.095
Loa Loa (eye worm) hypothetical protein 0.002 0.1019 0.0924
Echinococcus multilocularis GPCR, family 3, C terminal 0.0014 0.0523 0.0523
Schistosoma mansoni cpg binding protein 0.0037 0.2553 0.2553
Loa Loa (eye worm) glutamate receptor 0.0088 0.727 0.7918
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0023 0.128 0.1217
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.1019 0.1019
Echinococcus granulosus metabotropic glutamate receptor 2 0.0074 0.5963 0.5963
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0118 1 1
Echinococcus multilocularis cpg binding protein 0.0037 0.2553 0.2553
Schistosoma mansoni hypothetical protein 0.0014 0.0523 0.0523
Schistosoma mansoni cpg binding protein 0.0035 0.2373 0.2373
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.1019 0.1019
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.1019 0.1019
Echinococcus granulosus metabotropic glutamate receptor 5 0.0109 0.9132 0.9132
Echinococcus granulosus cpg binding protein 0.0037 0.2553 0.2553
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.095 0.095
Brugia malayi Receptor family ligand binding region containing protein 0.0023 0.128 0.1552
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0109 0.9132 0.9132
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.4695 0.5037
Brugia malayi Doublecortin family protein 0.002 0.1019 0.1183
Schistosoma mansoni rab6-interacting 0.002 0.1019 0.1019
Echinococcus multilocularis RUN 0.002 0.1019 0.1019

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 18.526 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) 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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