Detailed information for compound 1324758

Basic information

Technical information
  • TDR Targets ID: 1324758
  • Name: 1-morpholin-4-yl-2-[3-[[4-(trifluoromethyl)ph enyl]methylsulfanyl]indol-1-yl]ethanone
  • MW: 434.475 | Formula: C22H21F3N2O2S
  • H donors: 0 H acceptors: 1 LogP: 4.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCOCC1)Cn1cc(c2c1cccc2)SCc1ccc(cc1)C(F)(F)F
  • InChi: 1S/C22H21F3N2O2S/c23-22(24,25)17-7-5-16(6-8-17)15-30-20-13-27(19-4-2-1-3-18(19)20)14-21(28)26-9-11-29-12-10-26/h1-8,13H,9-12,14-15H2
  • InChiKey: ZHYGJMORDDYUCT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-morpholino-2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethanone
  • 1-morpholino-2-[3-[[4-(trifluoromethyl)phenyl]methylthio]-1-indolyl]ethanone
  • 1-morpholino-2-[3-[[4-(trifluoromethyl)benzyl]thio]indol-1-yl]ethanone
  • E587-0373
  • NCGC00123301-01

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
Onchocerca volvulus 0.0099 0.2523 0.2523
Schistosoma mansoni hypothetical protein 0.0099 0.2523 1
Brugia malayi Kringle domain containing protein 0.0099 0.2523 0.293
Trypanosoma cruzi hypothetical protein, conserved 0.0099 0.2523 0.5
Echinococcus granulosus tissue type plasminogen activator 0.0099 0.2523 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0099 0.2523 0.293
Leishmania major hypothetical protein, conserved 0.0099 0.2523 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0099 0.2523 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8611 1
Brugia malayi Pre-SET motif family protein 0.0251 0.8611 1
Trichomonas vaginalis set domain proteins, putative 0.0286 1 0.5
Toxoplasma gondii kringle domain-containing protein 0.0099 0.2523 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0099 0.2523 1
Brugia malayi Protein kinase domain containing protein 0.0099 0.2523 0.293
Loa Loa (eye worm) hypothetical protein 0.0099 0.2523 0.293
Echinococcus multilocularis tissue type plasminogen activator 0.0099 0.2523 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 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) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 26.1216 uM PUBCHEM_BIOASSAY: Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Sytravon. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2660, AID2666, AID2667, AID2668, AID2681, AID504465] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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