Detailed information for compound 1345337

Basic information

Technical information
  • TDR Targets ID: 1345337
  • Name: [4-(2-methoxyphenyl)piperazin-1-yl]-(4-methyl thieno[2,3-d]pyrrol-5-yl)methanone
  • MW: 355.454 | Formula: C19H21N3O2S
  • H donors: 0 H acceptors: 1 LogP: 3.13 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1cc2c(n1C)ccs2
  • InChi: 1S/C19H21N3O2S/c1-20-15-7-12-25-18(15)13-16(20)19(23)22-10-8-21(9-11-22)14-5-3-4-6-17(14)24-2/h3-7,12-13H,8-11H2,1-2H3
  • InChiKey: NRILKBPAFGRYMK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(2-methoxyphenyl)-1-piperazinyl]-(4-methyl-5-thieno[2,3-d]pyrrolyl)methanone
  • SMR000121964
  • ASN 06915051
  • [4-(2-Methoxy-phenyl)-piperazin-1-yl]-(4-methyl-4H-thieno[3,2-b]pyrrol-5-yl)-methanone
  • ZINC04859373
  • MLS000529489

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
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 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis exodeoxyribonuclease V subunit alpha 0.0032 0 0.5
Chlamydia trachomatis excinuclease ABC subunit C 0.0032 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Mycobacterium leprae Probable Holliday junction DNA helicase component RuvA 0.0032 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.6357 0.5389
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Wolbachia endosymbiont of Brugia malayi transcription elongation factor NusA 0.0032 0 0.5
Trichomonas vaginalis meiosis-specific recA homolog Dmc1 0.0047 0.3366 0.5
Echinococcus multilocularis dna repair protein rad51 1 0.0047 0.3366 0.3366
Chlamydia trachomatis Holliday junction ATP-dependent DNA helicase RuvA 0.0032 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) rad51 0.0047 0.3366 0.1605
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Brugia malayi DNA repair protein RAD51 homolog 1 0.0047 0.3366 0.1605
Wolbachia endosymbiont of Brugia malayi Holliday junction DNA helicase RuvA 0.0032 0 0.5
Chlamydia trachomatis DNA ligase 0.0032 0 0.5
Echinococcus granulosus dna repair protein rad51 1 0.0047 0.3366 0.3366
Mycobacterium tuberculosis Probable holliday junction DNA helicase RuvA 0.0032 0 0.5
Brugia malayi TAR-binding protein 0.0076 1 1
Giardia lamblia DNA helicase 0.0032 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Trypanosoma cruzi DNA repair protein RAD51, putative 0.0047 0.3366 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.2098 0.2098
Entamoeba histolytica DNA repair protein RAD51, putative 0.0047 0.3366 0.5
Mycobacterium ulcerans excinuclease ABC subunit C 0.0032 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.6357 0.5389
Trypanosoma cruzi meiotic recombination protein DMC1, putative 0.0047 0.3366 0.5
Toxoplasma gondii meiotic recombination protein DMC1 family protein 0.0047 0.3366 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma cruzi meiotic recombination protein DMC1, putative 0.0047 0.3366 0.5
Giardia lamblia hypothetical protein 0.0032 0 0.5
Mycobacterium ulcerans Holliday junction DNA helicase RuvA 0.0032 0 0.5
Trypanosoma cruzi DNA repair protein RAD51, putative 0.0047 0.3366 0.5
Schistosoma mansoni DNA repair protein RAD51 0.0047 0.3366 0.3366
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.6357 0.5389
Leishmania major RAD51/dmc1 protein 0.0047 0.3366 0.5
Treponema pallidum Holliday junction DNA helicase (ruvA) 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.6357 0.5389
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 34.6 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544] ChEMBL. No reference
Potency (functional) 0.7375 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) 1.0318 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) 3.5481 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 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
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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