Detailed information for compound 340250

Basic information

Technical information
  • TDR Targets ID: 340250
  • Name: 1-[3-fluoro-4-[4-(oxan-4-yl)phenyl]phenyl]cyc lopropane-1-carboxylic acid
  • MW: 340.388 | Formula: C21H21FO3
  • H donors: 1 H acceptors: 2 LogP: 3.85 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C1(CC1)c1ccc(c(c1)F)c1ccc(cc1)C1CCOCC1
  • InChi: 1S/C21H21FO3/c22-19-13-17(21(9-10-21)20(23)24)5-6-18(19)16-3-1-14(2-4-16)15-7-11-25-12-8-15/h1-6,13,15H,7-12H2,(H,23,24)
  • InChiKey: KSEFZMXVRTYGAP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[3-fluoro-4-(4-tetrahydropyran-4-ylphenyl)phenyl]cyclopropanecarboxylic acid
  • 1-[3-fluoro-4-[4-(4-tetrahydropyranyl)phenyl]phenyl]cyclopropanecarboxylic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.0033 0.1439 0.1287
Entamoeba histolytica hypothetical protein 0.0033 0.1439 1
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0033 0.1439 0.1548
Echinococcus multilocularis Regulator of G protein signaling 20 0.0033 0.1439 0.1548
Echinococcus granulosus axis inhibition protein axin 0.0033 0.1439 0.1548
Loa Loa (eye worm) PXA domain-containing protein 0.0033 0.1439 0.1287
Echinococcus multilocularis beta adrenergic receptor kinase 0.0154 0.7614 0.9107
Schistosoma mansoni plexin 0.0019 0.0722 0.0557
Echinococcus multilocularis expressed protein 0.0033 0.1439 0.1548
Echinococcus granulosus axis inhibition protein axin 0.0033 0.1439 0.1548
Brugia malayi PXA domain containing protein 0.0033 0.1439 0.1287
Echinococcus granulosus regulator of G protein signaling 7 0.0033 0.1439 0.1548
Echinococcus granulosus regulator of G protein signaling 7 0.0033 0.1439 0.1548
Schistosoma mansoni axis inhibition protein axin 0.0033 0.1439 0.1287
Echinococcus multilocularis regulator of G protein signaling 7 0.0033 0.1439 0.1548
Schistosoma mansoni regulator of G protein signaling 0.0033 0.1439 0.1287
Brugia malayi regulator of G-protein signaling egl-10 0.0033 0.1439 0.1287
Loa Loa (eye worm) hypothetical protein 0.0033 0.1439 0.1287
Schistosoma mansoni serine/threonine protein kinase 0.0154 0.7614 0.7572
Echinococcus granulosus regulator of G protein signaling 3 0.0033 0.1439 0.1548
Echinococcus granulosus expressed protein 0.0033 0.1439 0.1548
Echinococcus granulosus G protein coupled receptor kinase 1 0.0122 0.5957 0.7079
Echinococcus granulosus Regulator of G protein signaling 20 0.0033 0.1439 0.1548
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1439 0.5
Echinococcus multilocularis G protein coupled receptor kinase 6 0.0169 0.8343 1
Echinococcus multilocularis regulator of G protein signaling 3 0.0033 0.1439 0.1548
Schistosoma mansoni z-protein (S1r protein) 0.0033 0.1439 0.1287
Loa Loa (eye worm) hypothetical protein 0.0033 0.1439 0.1287
Schistosoma mansoni regulator of G protein signaling 0.0033 0.1439 0.1287
Loa Loa (eye worm) hypothetical protein 0.0033 0.1439 0.1287
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1439 0.5
Echinococcus multilocularis axis inhibition protein axin 0.0033 0.1439 0.1548
Brugia malayi PXA domain containing protein 0.0033 0.1439 0.1287
Brugia malayi hypothetical protein 0.0033 0.1439 0.1287
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0169 0.8343 0.8314
Loa Loa (eye worm) hypothetical protein 0.0033 0.1439 0.1287
Onchocerca volvulus 0.0019 0.0722 1
Echinococcus multilocularis regulator of G protein signaling 0.0033 0.1439 0.1548
Loa Loa (eye worm) hypothetical protein 0.0019 0.0722 0.0557
Loa Loa (eye worm) RGS-3 protein 0.0033 0.1439 0.1287
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0033 0.1439 0.1287
Loa Loa (eye worm) hypothetical protein 0.0011 0.0329 0.0157
Echinococcus granulosus regulator of G protein signaling 3 0.0033 0.1439 0.1548
Echinococcus multilocularis axis inhibition protein axin 0.0033 0.1439 0.1548
Schistosoma mansoni serine/threonine protein kinase 0.0154 0.7614 0.7572
Brugia malayi A-kinase anchor protein 10, precursor 0.0033 0.1439 0.1287
Schistosoma mansoni regulator of G protein signaling 0.0033 0.1439 0.1287
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1439 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.1439 0.1287
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1439 0.5
Brugia malayi Regulator of G protein signaling domain containing protein 0.0033 0.1439 0.1287
Brugia malayi Regulator of G protein signaling domain containing protein 0.0033 0.1439 0.1287
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0033 0.1439 0.1287
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0033 0.1439 0.5
Entamoeba histolytica hypothetical protein 0.0033 0.1439 1
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0033 0.1439 0.1287
Echinococcus multilocularis G protein coupled receptor kinase 1 0.0122 0.5957 0.7079
Schistosoma mansoni axis inhibition protein axin 0.0033 0.1439 0.1287
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0033 0.1439 0.1548
Entamoeba histolytica hypothetical protein 0.0033 0.1439 1
Schistosoma mansoni plexin 0.0011 0.0329 0.0157
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.0169 0.8343 0.8314
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1439 0.5
Brugia malayi hypothetical protein 0.0033 0.1439 0.1287
Schistosoma mansoni regulator of G protein signaling 0.0033 0.1439 0.1287
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1439 0.5
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0169 0.8343 0.8314
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0201 1 1
Schistosoma mansoni hypothetical protein 0.0011 0.0329 0.0157
Echinococcus multilocularis plexin a4 0.0022 0.0894 0.088
Echinococcus multilocularis regulator of G protein signaling 3 0.0033 0.1439 0.1548
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.0169 0.8343 1
Brugia malayi plexin A 0.0022 0.0894 0.0732
Brugia malayi Plexin repeat family protein 0.0019 0.0722 0.0557
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0033 0.1439 0.1287
Schistosoma mansoni regulator of G protein signaling 0.0033 0.1439 0.1287
Schistosoma mansoni serine/threonine protein kinase 0.0201 1 1
Echinococcus granulosus plexin a4 0.0022 0.0894 0.088
Loa Loa (eye worm) plexin A 0.0022 0.0894 0.0732
Brugia malayi regulator of G-protein signaling rgs-7 0.0033 0.1439 0.1287
Echinococcus granulosus beta-adrenergic receptor kinase 0.0154 0.7614 0.9107
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0154 0.7614 0.7572
Echinococcus multilocularis regulator of G protein signaling 7 0.0033 0.1439 0.1548

Activities

Activity type Activity value Assay description Source Reference
Clearance (ADMET) = 39 ml hr-1 In vivo steady state metabolic clearance of the compound ChEMBL. 16134939
IC50 (ADMET) uM Compound dissolved in DMSO was tested for interaction with baculovirus-insect cells expressing human cytochrome P450; Not determined ChEMBL. 16134939
IC50 (binding) 0 uM Concentration required to inhibit amyloid beta 42 peptide; nd is not determined ChEMBL. 16134939
IC50 (binding) 0 uM Concentration required to inhibit A beta 40 peptide 100 uM; nd is not determined ChEMBL. 16134939
IC50 (ADMET) 0 uM Compound dissolved in DMSO was tested for interaction with baculovirus-insect cells expressing human cytochrome P450; Not determined ChEMBL. 16134939
Inhibition (binding) % Percent inhibition against cyclooxygenase-1 at 100 uM in rat blood ChEMBL. 16134939
Inhibition (binding) ND 0 % Percent inhibition against cyclooxygenase-1 at 100 uM in rat blood ChEMBL. 16134939
Inhibition (functional) = 52 % Percent inhibition against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL) at 100 uM ChEMBL. 16134939
Inhibition (functional) = 52 % Percent inhibition against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL) at 100 uM ChEMBL. 16134939
Papp (ADMET) 0 nm/s Intestinal drug absorption of the compound was estimated in vitro using human colon adenocarcinoma (Caco-2) cell monolayers; Not determined ChEMBL. 16134939
Ratio (ADMET) below LLOQ 0 % Concentration ratio of the compound in cerebrospinal fluid and plasma; below lower limit of quantitation ChEMBL. 16134939

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

1 literature reference was collected for this gene.

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