Detailed information for compound 1433480

Basic information

Technical information
  • TDR Targets ID: 1433480
  • Name: (2,3-dimethyl-1H-indol-5-yl)-[4-(2-ethoxyphen yl)piperazin-1-yl]methanone
  • MW: 377.479 | Formula: C23H27N3O2
  • H donors: 1 H acceptors: 1 LogP: 4.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
  • InChi: 1S/C23H27N3O2/c1-4-28-22-8-6-5-7-21(22)25-11-13-26(14-12-25)23(27)18-9-10-20-19(15-18)16(2)17(3)24-20/h5-10,15,24H,4,11-14H2,1-3H3
  • InChiKey: BOHZOJUQZATVSY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2,3-dimethyl-1H-indol-5-yl)-[4-(2-ethoxyphenyl)-1-piperazinyl]methanone
  • ZINC06671959

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
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 %
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
Loa Loa (eye worm) hypothetical protein 0.0182 0.887 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0532 0.0532
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.8229 0.8229
Schistosoma mansoni hypothetical protein 0.0019 0.0532 0.0532
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus granulosus GPCR family 2 0.0019 0.0532 0.0532
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.572 0.572
Echinococcus granulosus expressed conserved protein 0.0112 0.5258 0.5258
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.2163 0.2163
Echinococcus multilocularis expressed conserved protein 0.0112 0.5258 0.5258
Schistosoma mansoni hypothetical protein 0.0049 0.207 0.207
Schistosoma mansoni cpg binding protein 0.0037 0.1431 0.1431
Brugia malayi hypothetical protein 0.0182 0.887 1
Schistosoma mansoni hypothetical protein 0.0049 0.207 0.207
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0108 0.0108
Schistosoma mansoni patched 1 0.0051 0.2163 0.2163
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0532 0.0532
Schistosoma mansoni cpg binding protein 0.0037 0.1431 0.1431
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni hypothetical protein 0.0049 0.207 0.207
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2632 0.2886
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.166 0.1778
Loa Loa (eye worm) hypothetical protein 0.0062 0.2749 0.3014
Schistosoma mansoni hypothetical protein 0.0019 0.0532 0.0532
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.2163 0.2346
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.5626 0.5626
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.3313 0.3313
Echinococcus multilocularis protein dispatched 1 0.0058 0.2531 0.2531
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.8229 0.8229
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0532 0.0492
Onchocerca volvulus 0.0111 0.5242 0.5189
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0532 0.0532
Loa Loa (eye worm) hypothetical protein 0.0051 0.2163 0.2346
Schistosoma mansoni hypothetical protein 0.0019 0.0532 0.0532
Schistosoma mansoni cpg binding protein 0.0035 0.133 0.133
Onchocerca volvulus 0.0182 0.887 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.5626 0.6298
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0532 0.0484
Schistosoma mansoni hypothetical protein 0.0041 0.166 0.166
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0108 0.0108
Loa Loa (eye worm) hypothetical protein 0.0019 0.0532 0.0484
Brugia malayi CXXC zinc finger family protein 0.0035 0.133 0.1401
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.2913 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2632 0.2886
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.5626 0.6301
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.133 0.1395
Echinococcus multilocularis geminin 0.0205 1 1
Schistosoma mansoni hypothetical protein 0.0049 0.207 0.207
Schistosoma mansoni hypothetical protein 0.0019 0.0532 0.0532
Echinococcus granulosus cpg binding protein 0.0037 0.1431 0.1431
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2632 0.288
Loa Loa (eye worm) hypothetical protein 0.006 0.2632 0.288
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.2163 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.166 0.1771
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0532 0.0492
Echinococcus multilocularis protein patched 0.0051 0.2163 0.2163
Echinococcus multilocularis cpg binding protein 0.0037 0.1431 0.1431
Echinococcus multilocularis GPCR, family 2 0.0019 0.0532 0.0532
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.2163 0.2163
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.5626 0.5626
Echinococcus granulosus Protein patched homolog 1 0.0051 0.2163 0.2163
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.5626 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0532 0.0532
Brugia malayi CHE-14 protein 0.0051 0.2163 0.2352

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 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) 15.8489 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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) 31.6228 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 TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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) 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
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
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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