Detailed information for compound 824064

Basic information

Technical information
  • TDR Targets ID: 824064
  • Name: N-(3-chloro-4-methylphenyl)-2-(5-propan-2-yl- 1-benzofuran-3-yl)acetamide
  • MW: 341.831 | Formula: C20H20ClNO2
  • H donors: 1 H acceptors: 1 LogP: 5.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1coc2c1cc(cc2)C(C)C)Nc1ccc(c(c1)Cl)C
  • InChi: 1S/C20H20ClNO2/c1-12(2)14-5-7-19-17(8-14)15(11-24-19)9-20(23)22-16-6-4-13(3)18(21)10-16/h4-8,10-12H,9H2,1-3H3,(H,22,23)
  • InChiKey: MNEDLYCZFZBYAF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-chloro-4-methyl-phenyl)-2-(5-isopropylbenzofuran-3-yl)acetamide
  • N-(3-chloro-4-methylphenyl)-2-(5-isopropyl-3-benzofuranyl)acetamide
  • N-(3-chloro-4-methyl-phenyl)-2-(5-propan-2-yl-1-benzofuran-3-yl)ethanamide
  • D038-0779
  • NCGC00115261-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
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
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0033 0.0033
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.0278 0.0289
Echinococcus granulosus microtubule associated protein 2 0.0833 0.2095 0.2178
Brugia malayi hypothetical protein 0.0286 0.0634 0.0634
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0634 0.0659
Schistosoma mansoni vesicular acetylcholine transporter 0.3653 0.962 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0136 0.0136
Schistosoma mansoni methionine-tRNA synthetase 0.0099 0.0136 0.0141
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.031 0.0322
Onchocerca volvulus 0.006 0.0031 0.0033
Leishmania major C-8 sterol isomerase-like protein 0.3796 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.031 0.0322
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0257 0.0257
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.0083 0.0094 0.0094
Echinococcus granulosus vesicular acetylcholine transporter 0.3653 0.962 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0634 0.0659
Trypanosoma brucei C-8 sterol isomerase, putative 0.3796 1 0.5
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0077 0.0077 0.0077
Loa Loa (eye worm) hypothetical protein 0.0286 0.0634 0.0634
Echinococcus multilocularis glycyl tRNA synthetase 0.0077 0.0077 0.008
Echinococcus granulosus glycyl tRNA synthetase 0.0077 0.0077 0.008
Echinococcus multilocularis vesicular acetylcholine transporter 0.3653 0.962 1
Brugia malayi methionyl-tRNA synthetase 0.0099 0.0136 0.0136
Schistosoma mansoni hypothetical protein 0.0152 0.0278 0.0289
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0031 0.0033
Treponema pallidum methionyl-tRNA synthetase 0.0099 0.0136 0.5
Schistosoma mansoni survival motor neuron protein 0.0058 0.0027 0.0028
Loa Loa (eye worm) hypothetical protein 0.194 0.5049 0.5049
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0099 0.0136 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.031 0.0322
Chlamydia trachomatis methionine--tRNA ligase 0.0099 0.0136 0.5
Schistosoma mansoni hypothetical protein 0.0058 0.0027 0.0028
Loa Loa (eye worm) glycyl-tRNA synthetase 0.0077 0.0077 0.0077
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0027 0.0027
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.0278 0.0289
Loa Loa (eye worm) bifunctional aminoacyl-tRNA synthetase 0.0077 0.0077 0.0077
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.2095 0.2178
Echinococcus granulosus tumor protein p63 0.0408 0.0961 0.0999
Loa Loa (eye worm) hypothetical protein 0.006 0.0033 0.0033
Brugia malayi glycyl-tRNA synthetase 0.0077 0.0077 0.0077
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.3653 0.962 0.962
Brugia malayi MH2 domain containing protein 0.0144 0.0257 0.0257
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0099 0.0136 0.0141
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0099 0.0136 0.0141
Schistosoma mansoni glycyl-tRNA synthetase 0.0077 0.0077 0.008
Echinococcus multilocularis tumor protein p63 0.0408 0.0961 0.0999
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0033 0.0033
Brugia malayi vesicular acetylcholine transporter unc-17 0.3653 0.962 0.962
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.2095 0.2178
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.3653 0.962 1
Loa Loa (eye worm) hypothetical protein 0.3796 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.3796 1 0.5
Onchocerca volvulus 0.0058 0.0027 0.0028
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0033 0.0033
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.006 0.0031 0.0031

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1585 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 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) = 10 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) = 15.8489 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 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) 20.7491 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 70.7946 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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