Detailed information for compound 1290795

Basic information

Technical information
  • TDR Targets ID: 1290795
  • Name: N-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxaz ol-3-yl)propanamide
  • MW: 318.434 | Formula: C17H22N2O2S
  • H donors: 1 H acceptors: 1 LogP: 3.52 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCCCC1)CCn1c(=S)oc2c1cccc2
  • InChi: 1S/C17H22N2O2S/c20-16(18-13-7-3-1-2-4-8-13)11-12-19-14-9-5-6-10-15(14)21-17(19)22/h5-6,9-10,13H,1-4,7-8,11-12H2,(H,18,20)
  • InChiKey: IBWZSTQHBUKDHU-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-cycloheptyl-3-(2-thioxo-1,3-benzoxazol-3-yl)propanamide
  • N-cycloheptyl-3-(2-thioxo-1,3-benzoxazol-3-yl)propionamide
  • MLS000686694
  • N-cycloheptyl-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
  • SMR000339792

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Niemann-Pick disease, type C1 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
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
Loa Loa (eye worm) hypothetical 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
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative 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
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
Brugia malayi Niemann-Pick C1 protein precursor 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
Entamoeba histolytica Niemann-Pick C1 protein, putative 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
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206

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 MH2 domain containing protein 0.0138 0.7034 0.7034
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.5495 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.7034 0.7034
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.5495 0.5709
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.5643 1
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.9625 1
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.9625 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0929 0.0929
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.5495 0.5495
Loa Loa (eye worm) hypothetical protein 0.0119 0.5495 0.5495
Echinococcus multilocularis expressed conserved protein 0.0112 0.4911 0.5102
Echinococcus multilocularis protein dispatched 1 0.0058 0.0584 0.0606
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.5495 0.5709
Echinococcus granulosus expressed conserved protein 0.0112 0.4911 0.5102
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.7034 0.7034

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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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