Detailed information for compound 1455574

Basic information

Technical information
  • TDR Targets ID: 1455574
  • Name: N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]ami no]-2-oxoethyl]-2-(1H-indol-3-yl)-N-methylace tamide
  • MW: 423.816 | Formula: C20H17ClF3N3O2
  • H donors: 2 H acceptors: 2 LogP: 3.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(C(=O)Cc1c[nH]c2c1cccc2)C)Nc1ccc(c(c1)C(F)(F)F)Cl
  • InChi: 1S/C20H17ClF3N3O2/c1-27(19(29)8-12-10-25-17-5-3-2-4-14(12)17)11-18(28)26-13-6-7-16(21)15(9-13)20(22,23)24/h2-7,9-10,25H,8,11H2,1H3,(H,26,28)
  • InChiKey: OCMZLGWGCCMTLH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-2-oxo-ethyl]-2-(1H-indol-3-yl)-N-methyl-acetamide
  • N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-2-keto-ethyl]-2-(1H-indol-3-yl)-N-methyl-acetamide
  • N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-2-oxo-ethyl]-2-(1H-indol-3-yl)-N-methyl-ethanamide
  • T5502990

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0714 0.1784
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0137 0.3999 1
Loa Loa (eye worm) RNA binding protein 0.0137 0.3999 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0137 0.3999 1
Loa Loa (eye worm) TAR-binding protein 0.0137 0.3999 1
Onchocerca volvulus 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0714 0.1784
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0137 0.3999 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0137 0.3999 1
Onchocerca volvulus 0.0043 0 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0714 0.1784
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0714 0.1784
Brugia malayi TAR-binding protein 0.0137 0.3999 1
Brugia malayi RNA binding protein 0.0137 0.3999 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0137 0.3999 1
Onchocerca volvulus 0.0043 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0137 0.3999 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0137 0.3999 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0137 0.3999 1
Schistosoma mansoni tar DNA-binding protein 0.0137 0.3999 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 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) 2.8184 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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) 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) 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) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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