Detailed information for compound 1278706

Basic information

Technical information
  • TDR Targets ID: 1278706
  • Name: N-(2-methoxyphenyl)-4-[2-[(2-methoxyphenyl)me thylamino]-2-oxoethyl]sulfanyl-3-nitrobenzami de
  • MW: 481.521 | Formula: C24H23N3O6S
  • H donors: 2 H acceptors: 4 LogP: 3.88 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CNC(=O)CSc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1OC
  • InChi: 1S/C24H23N3O6S/c1-32-20-9-5-3-7-17(20)14-25-23(28)15-34-22-12-11-16(13-19(22)27(30)31)24(29)26-18-8-4-6-10-21(18)33-2/h3-13H,14-15H2,1-2H3,(H,25,28)(H,26,29)
  • InChiKey: TVDMIBXJHOTRLN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-methoxyphenyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxo-ethyl]sulfanyl-3-nitro-benzamide
  • N-(2-methoxyphenyl)-4-[[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]thio]-3-nitrobenzamide
  • 4-[[2-keto-2-[(2-methoxybenzyl)amino]ethyl]thio]-N-(2-methoxyphenyl)-3-nitro-benzamide
  • SMR000206856
  • 4-({2-[(2-methoxybenzyl)amino]-2-oxoethyl}thio)-N-(2-methoxyphenyl)-3-nitrobenzamide
  • MLS000583870

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
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative 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
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 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
Brugia malayi Carboxylesterase family protein 0.1485 1 0.5
Echinococcus multilocularis carboxylesterase 5A 0.1485 1 1
Echinococcus granulosus carboxylesterase 5A 0.1485 1 1
Echinococcus multilocularis acetylcholinesterase 0.1485 1 1
Loa Loa (eye worm) hypothetical protein 0.1485 1 0.5
Echinococcus granulosus acetylcholinesterase 0.1485 1 1
Loa Loa (eye worm) carboxylesterase 0.1485 1 0.5
Echinococcus multilocularis acetylcholinesterase 0.1485 1 1
Echinococcus granulosus acetylcholinesterase 0.1485 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.1485 1 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1485 1 1
Loa Loa (eye worm) hypothetical protein 0.1485 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 23.1093 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) = 31.6228 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 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
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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