Detailed information for compound 1806963

Basic information

Technical information
  • TDR Targets ID: 1806963
  • Name: 1-(3-fluorophenoxy)butan-2-yl N-(phenylmethyl )carbamate
  • MW: 317.355 | Formula: C18H20FNO3
  • H donors: 1 H acceptors: 1 LogP: 4.17 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(OC(=O)NCc1ccccc1)COc1cccc(c1)F
  • InChi: 1S/C18H20FNO3/c1-2-16(13-22-17-10-6-9-15(19)11-17)23-18(21)20-12-14-7-4-3-5-8-14/h3-11,16H,2,12-13H2,1H3,(H,20,21)
  • InChiKey: RBGDGPLUPQYCCO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(3-fluorophenoxy)methyl]propyl N-(phenylmethyl)carbamate
  • N-(phenylmethyl)carbamic acid 1-[(3-fluorophenoxy)methyl]propyl ester
  • N-(benzyl)carbamic acid 1-[(3-fluorophenoxy)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 family S9 non-peptidase homologue (S09 family) 0.0293 0.4856 0.766
Echinococcus granulosus expressed conserved protein 0.0094 0.0985 0.2028
Schistosoma mansoni neuroligin 3 (S09 family) 0.005 0.0132 0.0209
Loa Loa (eye worm) hypothetical protein 0.005 0.0132 0.0272
Loa Loa (eye worm) hypothetical protein 0.005 0.0132 0.0272
Loa Loa (eye worm) hypothetical protein 0.005 0.0132 0.0272
Loa Loa (eye worm) hypothetical protein 0.005 0.0132 0.0272
Brugia malayi Carboxylesterase family protein 0.005 0.0132 0.0272
Echinococcus multilocularis Niemann Pick C1 protein 0.01 0.1102 0.2269
Loa Loa (eye worm) hypothetical protein 0.005 0.0132 0.0272
Loa Loa (eye worm) hypothetical protein 0.0293 0.4856 1
Echinococcus granulosus acetylcholinesterase 0.0293 0.4856 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.005 0.0132 0.0272
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.005 0.0132 0.0209
Brugia malayi hypothetical protein 0.005 0.0132 0.0272
Brugia malayi Carboxylesterase family protein 0.005 0.0132 0.0272
Loa Loa (eye worm) hypothetical protein 0.005 0.0132 0.0272
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.037 0.6339 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.005 0.0132 0.0209
Echinococcus granulosus geminin 0.0171 0.2493 0.5135
Mycobacterium ulcerans carboxylesterase, LipT 0.005 0.0132 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.005 0.0132 0.0272
Echinococcus multilocularis expressed conserved protein 0.0094 0.0985 0.2028
Echinococcus multilocularis para nitrobenzyl esterase 0.005 0.0132 0.0272
Schistosoma mansoni hypothetical protein 0.0171 0.2493 0.3933
Schistosoma mansoni BC026374 protein (S09 family) 0.005 0.0132 0.0209
Brugia malayi Carboxylesterase family protein 0.005 0.0132 0.0272
Schistosoma mansoni acetylcholinesterase 0.005 0.0132 0.0209
Onchocerca volvulus Bile acid receptor homolog 0.0196 0.2971 1
Brugia malayi ecdysteroid receptor 0.0196 0.2971 0.6119
Loa Loa (eye worm) hypothetical protein 0.0052 0.0186 0.0384
Echinococcus multilocularis Niemann Pick C1 protein 0.0142 0.193 0.3974
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.005 0.0132 0.0209
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.01 0.1102 0.5
Echinococcus multilocularis geminin 0.0171 0.2493 0.5135
Loa Loa (eye worm) acetylcholinesterase 1 0.0293 0.4856 1
Echinococcus granulosus Niemann Pick C1 protein 0.01 0.1102 0.2269
Brugia malayi Carboxylesterase family protein 0.0293 0.4856 1
Brugia malayi Carboxylesterase family protein 0.0293 0.4856 1
Echinococcus granulosus neuroligin 0.005 0.0132 0.0272
Echinococcus granulosus carboxylesterase 5A 0.0293 0.4856 1
Loa Loa (eye worm) carboxylesterase 0.005 0.0132 0.0272
Loa Loa (eye worm) carboxylesterase 0.0293 0.4856 1
Trichomonas vaginalis spcc417.12 protein, putative 0.005 0.0132 1
Echinococcus granulosus para nitrobenzyl esterase 0.005 0.0132 0.0272
Echinococcus granulosus Niemann Pick C1 protein 0.0142 0.193 0.3974
Brugia malayi Carboxylesterase family protein 0.005 0.0132 0.0272
Echinococcus multilocularis acetylcholinesterase 0.0293 0.4856 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.2971 0.6119
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0149 0.0307
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0149 0.0307
Echinococcus granulosus BC026374 protein S09 family 0.005 0.0132 0.0272
Loa Loa (eye worm) hypothetical protein 0.005 0.0149 0.0307
Echinococcus multilocularis protein dispatched 1 0.0049 0.0117 0.0241
Echinococcus granulosus acetylcholinesterase 0.0293 0.4856 1
Echinococcus multilocularis acetylcholinesterase 0.0293 0.4856 1
Loa Loa (eye worm) hypothetical protein 0.0293 0.4856 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0149 0.0307
Schistosoma mansoni hypothetical protein 0.0171 0.2493 0.3933
Echinococcus multilocularis carboxylesterase 5A 0.0293 0.4856 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0132 0.0272
Echinococcus multilocularis neuroligin 0.005 0.0132 0.0272
Loa Loa (eye worm) hypothetical protein 0.01 0.1102 0.2269
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0101 0.1132 0.1785
Loa Loa (eye worm) carboxylesterase 0.005 0.0132 0.0272
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.005 0.0132 1
Schistosoma mansoni gliotactin 0.005 0.0132 0.0209
Echinococcus multilocularis BC026374 protein (S09 family) 0.005 0.0132 0.0272
Brugia malayi Niemann-Pick C1 protein precursor 0.01 0.1102 0.2269

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) = 7.2 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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