Detailed information for compound 1324231

Basic information

Technical information
  • TDR Targets ID: 1324231
  • Name: 3,5,6-trimethyl-N-(pyridin-4-ylmethyl)-1-benz ofuran-2-carboxamide
  • MW: 294.348 | Formula: C18H18N2O2
  • H donors: 1 H acceptors: 2 LogP: 3.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc2c(cc1C)oc(c2C)C(=O)NCc1ccncc1
  • InChi: 1S/C18H18N2O2/c1-11-8-15-13(3)17(22-16(15)9-12(11)2)18(21)20-10-14-4-6-19-7-5-14/h4-9H,10H2,1-3H3,(H,20,21)
  • InChiKey: ROXIURQQMKJYJX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3,5,6-trimethyl-N-(4-pyridylmethyl)benzofuran-2-carboxamide
  • 3,5,6-trimethyl-N-(4-pyridylmethyl)-2-benzofurancarboxamide
  • MLS000103540
  • 3,5,6-Trimethyl-benzofuran-2-carboxylic acid (pyridin-4-ylmethyl)-amide
  • BAS 09892237
  • SMR000015705
  • ZINC00617054

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0085 0.0144 0.0144
Loa Loa (eye worm) hypothetical protein 0.0046 0.0056 0.0056
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0026 0.0011 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0026 0.0011 0.0657
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0026 0.0011 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0008 0.0008
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.001 0.0565
Loa Loa (eye worm) hypothetical protein 0.0052 0.0068 0.0068
Loa Loa (eye worm) cytochrome P450 family protein 0.0092 0.0158 0.0158
Echinococcus multilocularis zinc finger protein 0.0024 0.0005 0.0004
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.0019 0.0018
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0026 0.0011 0.5
Trypanosoma brucei cytochrome P450, putative 0.0092 0.0158 1
Brugia malayi Bromodomain containing protein 0.0091 0.0155 0.0154
Leishmania major cytochrome p450-like protein 0.0092 0.0158 1
Echinococcus multilocularis ceramide glucosyltransferase 0.4484 1 1
Echinococcus granulosus zinc finger protein 0.0024 0.0005 0.0004
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0001 0.0001
Echinococcus multilocularis 0.0026 0.0011 0.001
Schistosoma mansoni hypothetical protein 0.0026 0.0011 0.001
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0013 0.0012
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0026 0.0011 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0026 0.0011 0.0657
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0026 0.0011 0.5
Echinococcus multilocularis serine protein kinase ATM 0.003 0.0019 0.0018
Loa Loa (eye worm) ceramide glucosyltransferase 0.4484 1 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0026 0.0011 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0049 0.0048
Toxoplasma gondii FATC domain-containing protein 0.003 0.0019 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0001 0.0001
Trypanosoma cruzi cytochrome P450, putative 0.0092 0.0158 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0026 0.0011 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0092 0.0158 0.0158
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0114 0.0113
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0026 0.0011 0.0657
Echinococcus granulosus serine protein kinase ATM 0.003 0.0019 0.0018
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.0019 0.0018
Trypanosoma cruzi cytochrome P450, putative 0.0092 0.0158 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0026 0.0011 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0026 0.0011 0.5
Leishmania major cytochrome p450-like protein 0.0026 0.0011 0.0657
Loa Loa (eye worm) hypothetical protein 0.0026 0.001 0.001
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0026 0.0011 0.0657
Brugia malayi Cytochrome P450 family protein 0.0026 0.0011 0.001
Brugia malayi Cytochrome P450 family protein 0.0092 0.0158 0.0157
Toxoplasma gondii cytochrome p450 superfamily protein 0.0026 0.0011 0.5638
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0049 0.0048
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.0001 0.0006
Echinococcus granulosus cytochrome P450 2K1 0.0026 0.0011 0.001
Brugia malayi PHD-finger family protein 0.003 0.002 0.0018
Brugia malayi cytochrome P450 0.0026 0.0011 0.001
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.0019 0.1164
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0026 0.0011 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0026 0.0011 0.5
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.0019 0.1164
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0114 0.0113
Loa Loa (eye worm) CYP4Cod1 0.0092 0.0158 0.0158
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0026 0.0011 0.0657
Brugia malayi Cytochrome P450 family protein 0.0092 0.0158 0.0157
Schistosoma mansoni ceramide glucosyltransferase 0.4484 1 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0026 0.0011 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0011 0.0011
Brugia malayi Cytochrome P450 family protein 0.0026 0.0011 0.001
Mycobacterium leprae putative cytochrome p450 0.0026 0.0011 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0062 0.0062
Brugia malayi Bromodomain containing protein 0.0046 0.0056 0.0055
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0026 0.0011 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0013 0.0012
Giardia lamblia Ceramide glucosyltransferase 0.2033 0.4507 1
Schistosoma mansoni zinc finger protein 0.0024 0.0005 0.0004
Loa Loa (eye worm) cytochrome P450 0.0026 0.0011 0.0011
Entamoeba histolytica hypothetical protein 0.003 0.0019 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0099 0.0099
Echinococcus granulosus ceramide glucosyltransferase 0.4484 1 1
Leishmania major cytochrome p450-like protein 0.0026 0.0011 0.0657
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0026 0.0011 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0026 0.0011 0.5
Schistosoma mansoni ceramide glucosyltransferase 0.4484 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0019 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0026 0.0011 0.5
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.4484 1 0.5
Schistosoma mansoni cytochrome P450 0.0026 0.0011 0.001
Schistosoma mansoni bromodomain containing protein 0.0076 0.0123 0.0122
Schistosoma mansoni hypothetical protein 0.0025 0.0008 0.0007
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0026 0.0011 0.5
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0001 0.0006
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0026 0.0011 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0026 0.0011 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0013 0.0012
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0026 0.0011 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0092 0.0158 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0026 0.0011 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (binding) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 39.8107 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) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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

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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