Detailed information for compound 1339389

Basic information

Technical information
  • TDR Targets ID: 1339389
  • Name: (3-methyl-1-benzofuran-2-yl)-[4-(2-phenylethy l)piperazin-1-yl]methanone
  • MW: 348.438 | Formula: C22H24N2O2
  • H donors: 0 H acceptors: 1 LogP: 4.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1oc2c(c1C)cccc2)N1CCN(CC1)CCc1ccccc1
  • InChi: 1S/C22H24N2O2/c1-17-19-9-5-6-10-20(19)26-21(17)22(25)24-15-13-23(14-16-24)12-11-18-7-3-2-4-8-18/h2-10H,11-16H2,1H3
  • InChiKey: QQNVRWYIDKIMFD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3-methylbenzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
  • (3-methyl-2-benzofuranyl)-[4-(2-phenylethyl)-1-piperazinyl]methanone
  • SMR000080383
  • MLS000065716
  • 1-[(3-methyl-1-benzofuran-2-yl)carbonyl]-4-(2-phenylethyl)piperazine
  • IVK/4004831

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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 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
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
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
Onchocerca volvulus 0.0058 0.0082 0.0082
Loa Loa (eye worm) aminopeptidase N 0.0155 0.2129 0.2407
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0155 0.2129 0.2129
Schistosoma mansoni alpha-glucosidase 0.0136 0.1733 0.5434
Loa Loa (eye worm) hypothetical protein 0.0286 0.4906 0.5546
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0155 0.2129 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 0.22 0.2487
Loa Loa (eye worm) hypothetical protein 0.01 0.0975 0.1102
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.22 0.22
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0155 0.2129 0.2129
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.4906 0.4906
Loa Loa (eye worm) hypothetical protein 0.01 0.0975 0.1102
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0155 0.2129 0.2129
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.01 0.0975 0.4578
Schistosoma mansoni hypothetical protein 0.0058 0.0082 0.0256
Schistosoma mansoni alpha-glucosidase 0.0136 0.1733 0.5434
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.4906 0.4906
Onchocerca volvulus 0.0091 0.0785 0.0785
Echinococcus granulosus aminopeptidase N 0.0526 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0402 0.1887
Loa Loa (eye worm) hypothetical protein 0.0471 0.8846 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0082 0.0256
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.01 0.0975 0.0975
Brugia malayi hypothetical protein 0.0286 0.4906 0.4906
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.22 0.22
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 0.22 0.22
Entamoeba histolytica aminopeptidase, putative 0.0155 0.2129 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0155 0.2129 0.2129
Trypanosoma brucei Aminopeptidase M1, putative 0.0155 0.2129 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0425 0.7871 0.8898
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0155 0.2129 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0402 0.0402
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0402 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0082 0.0082
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0155 0.2129 0.6678
Echinococcus multilocularis aminopeptidase N 0.0526 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0155 0.2129 0.2129
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0155 0.2129 0.2129
Trypanosoma cruzi aminopeptidase, putative 0.0155 0.2129 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0054 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0155 0.2129 1
Brugia malayi Peptidase family M1 containing protein 0.0155 0.2129 0.2129
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0054 0 0.5
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0054 0 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0402 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0123 0.0139
Trypanosoma cruzi Aminopeptidase M1, putative 0.0155 0.2129 1
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0054 0 0.5
Echinococcus multilocularis geminin 0.0205 0.3188 0.3188
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0155 0.2129 0.2129
Schistosoma mansoni hypothetical protein 0.0205 0.3188 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0402 0.126
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0155 0.2129 1
Loa Loa (eye worm) hypothetical protein 0.0371 0.6717 0.7593
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0123 0.0123
Schistosoma mansoni hypothetical protein 0.0205 0.3188 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0402 0.126
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0402 0.1887
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0402 0.1887
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0155 0.2129 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0402 0.1887
Echinococcus granulosus geminin 0.0205 0.3188 0.3188
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0155 0.2129 1
Brugia malayi hypothetical protein 0.0155 0.2129 0.2129
Loa Loa (eye worm) hypothetical protein 0.006 0.0123 0.0139
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0155 0.2129 0.2129
Brugia malayi Glycosyl hydrolases family 31 protein 0.0158 0.22 0.22
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0402 0.0402
Onchocerca volvulus 0.0526 1 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0155 0.2129 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0155 0.2129 0.2129
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0123 0.0123
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.01 0.0975 0.3057
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0155 0.2129 0.2129
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0155 0.2129 0.6678
Mycobacterium ulcerans aminopeptidase N PepN 0.0155 0.2129 1
Onchocerca volvulus 0.0155 0.2129 0.2129

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1122 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.2643 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 (binding) = 7.0795 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 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) 16.5113 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 Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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