Detailed information for compound 1414359

Basic information

Technical information
  • TDR Targets ID: 1414359
  • Name: N-(3,4-dimethoxyphenyl)-2-[[2-(4-fluorophenyl )-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfan yl]acetamide
  • MW: 493.55 | Formula: C26H24FN3O4S
  • H donors: 2 H acceptors: 2 LogP: 5.15 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1[nH]c(nc1SCC(=O)Nc1ccc(c(c1)OC)OC)c1ccc(cc1)F
  • InChi: 1S/C26H24FN3O4S/c1-32-20-11-6-16(7-12-20)24-26(30-25(29-24)17-4-8-18(27)9-5-17)35-15-23(31)28-19-10-13-21(33-2)22(14-19)34-3/h4-14H,15H2,1-3H3,(H,28,31)(H,29,30)
  • InChiKey: ZILURPDOVSZSHP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3,4-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]thio]acetamide
  • N-(3,4-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]ethanamide
  • C331-1838
  • NCGC00107630-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) endoprotease bli-4 0.0502 0.5368 1
Echinococcus multilocularis 0.0405 0.4008 0.4008
Loa Loa (eye worm) hypothetical protein 0.0502 0.5368 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0357 0.0666
Echinococcus multilocularis neuroendocrine convertase 2 0.0316 0.2756 0.2756
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0305 0.2611 1
Giardia lamblia High cysteine membrane protein Group 2 0.0187 0.0952 0.5
Schistosoma mansoni furin-1 (S08 family) 0.0218 0.1397 0.1397
Brugia malayi proprotein convertase 2 0.0316 0.2756 0.4788
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0305 0.2611 0.2611
Brugia malayi neuroendocrine convertase 1 precursor 0.0316 0.2756 0.4788
Brugia malayi celfurPC protein 0.0405 0.4008 0.7287
Loa Loa (eye worm) hypothetical protein 0.0197 0.1097 0.2043
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Brugia malayi endoprotease bli-4 precursor 0.0502 0.5368 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0305 0.2611 0.2611
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0305 0.2611 1
Echinococcus granulosus furin 0.0502 0.5368 0.5368
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0502 0.5368 0.5368
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0357 0.0666
Echinococcus granulosus neuroendocrine convertase 2 0.0316 0.2756 0.2756

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 14.1254 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 (binding) = 14.1254 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) 17.7828 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.