Detailed information for compound 1803599

Basic information

Technical information
  • TDR Targets ID: 1803599
  • Name: 1-(3-propan-2-ylphenoxy)butan-2-yl N-(phenylm ethyl)carbamate
  • MW: 341.444 | Formula: C21H27NO3
  • H donors: 1 H acceptors: 1 LogP: 5.19 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(OC(=O)NCc1ccccc1)COc1cccc(c1)C(C)C
  • InChi: 1S/C21H27NO3/c1-4-19(15-24-20-12-8-11-18(13-20)16(2)3)25-21(23)22-14-17-9-6-5-7-10-17/h5-13,16,19H,4,14-15H2,1-3H3,(H,22,23)
  • InChiKey: MXEGDAXVGVVIQU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(3-isopropylphenoxy)methyl]propyl N-(phenylmethyl)carbamate
  • N-(phenylmethyl)carbamic acid 1-[(3-isopropylphenoxy)methyl]propyl ester
  • N-(benzyl)carbamic acid 1-[(3-isopropylphenoxy)methyl]propyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2) 15-cis-phytoene desaturase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible oxidoreductase Get druggable targets OG5_136205 All targets in OG5_136205
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
Schistosoma mansoni soluble guanylate cyclase gcy 0.0308 0.4476 0.8293
Loa Loa (eye worm) guanylyl cyclase/natriuretic peptide receptor 0.035 0.5397 1
Echinococcus granulosus atrial natriuretic peptide receptor 1 0.0105 0 0.5
Loa Loa (eye worm) hypothetical protein 0.035 0.5397 1
Onchocerca volvulus 0.035 0.5397 0.5
Schistosoma mansoni soluble guanylate cyclase gcy 0.035 0.5397 1
Brugia malayi Adenylate and Guanylate cyclase catalytic domain containing protein 0.035 0.5397 1
Schistosoma mansoni soluble guanylate cyclase gcy 0.0308 0.4476 0.8293
Schistosoma mansoni soluble guanylyl cyclase beta-3 0.0292 0.4117 0.7627
Echinococcus multilocularis atrial natriuretic peptide receptor 1 0.0105 0 0.5
Schistosoma mansoni hypothetical protein 0.0292 0.4117 0.7627
Schistosoma mansoni soluble guanylate cyclase gcy 0.0308 0.4476 0.8293

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 4 Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis ChEMBL. 12720390
IC50 (binding) = 6.9 Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis ChEMBL. 12720390

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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