Detailed information for compound 819499

Basic information

Technical information
  • TDR Targets ID: 819499
  • Name: (Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl prop-2-enamide
  • MW: 311.375 | Formula: C19H21NO3
  • H donors: 1 H acceptors: 1 LogP: 3.52 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCNC(=O)/C=C\c2ccccc2)ccc1OC
  • InChi: 1S/C19H21NO3/c1-22-17-10-8-16(14-18(17)23-2)12-13-20-19(21)11-9-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)/b11-9-
  • InChiKey: YMZWKEYJSYDVKL-LUAWRHEFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-prop-2-enamide
  • (Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-acrylamide
  • MLS000573070
  • N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylacrylamide
  • SMR000185000
  • Lemairamin
  • BIM-0014933.P001
  • ZINC04974223

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0118 0.0036 0.1272
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0473 0.048 0.0398
Brugia malayi glutaminase DH11.1 0.027 0.0226 0.7891
Treponema pallidum penicillin-binding protein (pbp-1) 0.0676 0.0733 0.7819
Plasmodium falciparum cysteine--tRNA ligase 0.0118 0.0036 0.5
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0169 0.01 0.0014
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0118 0.0036 0.0392
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0118 0.0036 0.5
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0118 0.0036 0.1272
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0118 0.0036 0.5
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0433 0.043 0.0347
Trichomonas vaginalis glutaminase, putative 0.027 0.0226 0.4241
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.8095 1 1
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0118 0.0036 0.5
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0335 0.0308 0.0224
Echinococcus granulosus snurportin 1 0.0307 0.0273 0.2935
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0307 0.0273 0.9514
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0473 0.048 0.0446
Echinococcus multilocularis snurportin 1 0.0307 0.0273 0.2935
Loa Loa (eye worm) hypothetical protein 0.0118 0.0036 0.1272
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0319 0.0287 1
Treponema pallidum penicillin-binding protein (pbp-2) 0.0477 0.0484 0.5024
Leishmania major cysteinyl-tRNA synthetase, putative 0.0118 0.0036 0.5
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0477 0.0484 0.0402
Giardia lamblia Cysteinyl-tRNA synthetase 0.0118 0.0036 0.5
Echinococcus granulosus leucyl tRNA synthetase 0.0118 0.0036 0.0392
Loa Loa (eye worm) glutaminase 0.027 0.0226 0.7891
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0433 0.043 0.0395
Chlamydia trachomatis transglycolase/transpeptidase 0.0676 0.0733 1
Schistosoma mansoni hypothetical protein 0.0307 0.0273 0.2935
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0118 0.0036 0.0392
Schistosoma mansoni glutaminase 0.027 0.0226 0.2435
Echinococcus multilocularis survival motor neuron protein 1 0.0232 0.0179 0.1925
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0157 0.0086 0.0049
Brugia malayi hypothetical protein 0.0232 0.0179 0.6239
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0335 0.0308 0.0224
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0169 0.01 0.0014
Mycobacterium ulcerans glutaminase 0.027 0.0226 0.0191
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0118 0.0036 0.0392
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0477 0.0484 0.0449
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0335 0.0308 0.0272
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0674 0.0731 0.0697
Loa Loa (eye worm) glutaminase 2 0.027 0.0226 0.7891
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.093 1
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0473 0.048 0.0398
Plasmodium vivax cysteine--tRNA ligase, putative 0.0118 0.0036 0.5
Treponema pallidum penicillin-binding protein (pbp-3) 0.0832 0.0928 1
Onchocerca volvulus 0.0118 0.0036 1
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0433 0.043 0.0347
Echinococcus granulosus survival motor neuron protein 1 0.0232 0.0179 0.1925
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0118 0.0036 0.5
Brugia malayi follicle stimulating hormone receptor 0.0319 0.0287 1
Plasmodium falciparum cysteine--tRNA ligase 0.0118 0.0036 0.5
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.016 0.0089 0.0004
Loa Loa (eye worm) hypothetical protein 0.0232 0.0179 0.6239
Echinococcus granulosus cysteinyl tRNA synthetase 0.0118 0.0036 0.0392
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.8095 1 1
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0118 0.0036 0.5
Chlamydia trachomatis transglycolase/transpeptidase 0.0333 0.0305 0.3859
Echinococcus granulosus microtubule associated protein 2 0.0833 0.093 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.093 1
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0676 0.0733 1
Trichomonas vaginalis conserved hypothetical protein 0.0477 0.0484 1
Treponema pallidum hypothetical protein 0.0157 0.0086 0.0551

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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 (binding) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] 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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