Detailed information for compound 334188

Basic information

Technical information
  • TDR Targets ID: 334188
  • Name: 2-[[3-[2-(1,1-diphenylpropylsulfanyl)ethyl]-2 -(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
  • MW: 476.584 | Formula: C28H28O5S
  • H donors: 2 H acceptors: 3 LogP: 5.86 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1oc2c(c1CCSC(c1ccccc1)(c1ccccc1)CC)cccc2OCC(=O)O
  • InChi: 1S/C28H28O5S/c1-2-28(20-10-5-3-6-11-20,21-12-7-4-8-13-21)34-17-16-22-23-14-9-15-24(32-19-26(30)31)27(23)33-25(22)18-29/h3-15,29H,2,16-19H2,1H3,(H,30,31)
  • InChiKey: ANAJKRIABHPZSH-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[3-[2-(1,1-diphenylpropylsulfanyl)ethyl]-2-(hydroxymethyl)benzofuran-7-yl]oxyacetic acid
  • 2-[[3-[2-(1,1-diphenylpropylthio)ethyl]-2-(hydroxymethyl)-7-benzofuranyl]oxy]acetic acid
  • 2-[[3-[2-(1,1-diphenylpropylsulfanyl)ethyl]-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]ethanoic acid
  • 2-[3-[2-(1,1-diphenylpropylthio)ethyl]-2-methylol-benzofuran-7-yl]oxyacetic acid
  • 2-[[3-[2-[1,1-di(phenyl)propylsulfanyl]ethyl]-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
  • 2-[3-[2-[1,1-di(phenyl)propylsulfanyl]ethyl]-2-(hydroxymethyl)benzofuran-7-yl]oxyacetic acid
  • 2-[[3-[2-[1,1-di(phenyl)propylthio]ethyl]-2-(hydroxymethyl)-7-benzofuranyl]oxy]acetic acid
  • 2-[3-[2-[1,1-di(phenyl)propylthio]ethyl]-2-methylol-benzofuran-7-yl]oxyacetic acid
  • 2-[[3-[2-[1,1-di(phenyl)propylsulfanyl]ethyl]-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thromboxane A2 receptor Starlite/ChEMBL References
Homo sapiens prostaglandin I2 (prostacyclin) receptor (IP) Starlite/ChEMBL References

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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Loa Loa (eye worm) acetylcholine receptor protein 0.0054 0.1442 0.3605
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0054 0.1442 0.1442
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Schistosoma mansoni nAChR subunit 0.0118 0.4001 1
Echinococcus granulosus nAChR subunit 0.0118 0.4001 0.4001
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0118 0.4001 0.4001
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0118 0.4001 0.4001
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0118 0.4001 0.4001
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0118 0.4001 0.4001
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.181 0.4524
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0118 0.4001 1
Trypanosoma cruzi hypothetical protein, conserved 0.0093 0.3011 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Schistosoma mansoni neurotransmitter gated ion channel 0.0063 0.181 0.4524
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Echinococcus granulosus nAChR subunit 0.0063 0.181 0.181
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Brugia malayi hypothetical protein 0.0054 0.1442 0.3605
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0118 0.4001 1
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0118 0.4001 1
Schistosoma mansoni nAChR subunit 0.0118 0.4001 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0063 0.181 0.4524
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0019 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0118 0.4001 1
Brugia malayi excitatory GABA receptor EXP-1A 0.0118 0.4001 1
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0118 0.4001 0.4001
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0118 0.4001 0.4001
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0118 0.4001 1
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0118 0.4001 0.4001
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Schistosoma mansoni nAChR subunit 0.0054 0.1442 0.3605
Schistosoma mansoni nAChR subunit 0.0118 0.4001 1
Echinococcus granulosus glycine receptor subunit beta 0.0118 0.4001 0.4001
Loa Loa (eye worm) hypothetical protein 0.0063 0.181 0.4524
Echinococcus multilocularis nicotinic acetylcholine receptor subunit type 0.0054 0.1442 0.1442
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0118 0.4001 1
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0063 0.181 0.4524
Loa Loa (eye worm) hypothetical protein 0.0063 0.181 0.4524
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Onchocerca volvulus 0.0118 0.4001 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0118 0.4001 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Onchocerca volvulus 0.0063 0.181 0.1438
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0118 0.4001 0.4001
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Onchocerca volvulus Putative nachr subunit 0.0118 0.4001 1
Brugia malayi Cation transporter family protein 0.0118 0.4001 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0019 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0118 0.4001 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0054 0.1442 0.3605
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0118 0.4001 0.4001
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.181 0.4524
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0118 0.4001 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0118 0.4001 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0118 0.4001 0.4001
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0019 0 0.5
Loa Loa (eye worm) GABA receptor subunit 0.0063 0.181 0.4524
Loa Loa (eye worm) ACC-1 protein 0.0118 0.4001 1
Onchocerca volvulus 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0118 0.4001 0.4001
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0118 0.4001 1
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0063 0.181 0.4524
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Brugia malayi hypothetical protein 0.0054 0.1442 0.3605
Leishmania major hypothetical protein, conserved 0.0097 0.3155 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Echinococcus multilocularis nAChR subunit 0.0063 0.181 0.181
Schistosoma mansoni neurotransmitter gated ion channel 0.0054 0.1442 0.3605
Brugia malayi Cation transporter family protein 0.0118 0.4001 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0118 0.4001 0.4001
Loa Loa (eye worm) LGC-31 protein 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0118 0.4001 0.4001
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0054 0.1442 0.3605
Echinococcus granulosus glycine receptor subunit alpha 1 0.0118 0.4001 0.4001
Schistosoma mansoni neurotransmitter gated ion channel 0.0054 0.1442 0.3605
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0063 0.181 0.4524
Entamoeba histolytica hypothetical protein 0.0063 0.181 1
Giardia lamblia GTOR 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0118 0.4001 1
Brugia malayi Neuronal acetylcholine receptor protein, alpha-2 chain precursor 0.0054 0.1442 0.3605
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Brugia malayi hypothetical protein 0.0054 0.1442 0.3605
Echinococcus granulosus gamma aminobutyric acid receptor subunit 0.0054 0.1442 0.1442
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0118 0.4001 1
Echinococcus granulosus glycine receptor subunit beta 0.0118 0.4001 0.4001
Schistosoma mansoni nAChR subunit 0.0118 0.4001 1
Onchocerca volvulus 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Brugia malayi hypothetical protein 0.0054 0.1442 0.3605
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0019 0 0.5
Schistosoma mansoni nAChR subunit 0.0118 0.4001 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0118 0.4001 1
Schistosoma mansoni acetylcholine receptor-related 0.0054 0.1442 0.3605
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0118 0.4001 0.4001
Echinococcus granulosus glycine receptor subunit alpha 1 0.0118 0.4001 0.4001
Loa Loa (eye worm) hypothetical protein 0.0063 0.181 0.4524
Brugia malayi Acetylcholine receptor protein, alpha-like chain 1 precursor 0.0054 0.1442 0.3605
Loa Loa (eye worm) ACC-1 protein 0.0118 0.4001 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0054 0.1442 0.3605
Schistosoma mansoni nAChR subunit 0.0118 0.4001 1
Onchocerca volvulus 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.181 0.4524
Loa Loa (eye worm) neuronal acetylcholine receptor protein 0.0054 0.1442 0.3605
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.181 0.4524
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0118 0.4001 0.4001
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0118 0.4001 0.4001
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0063 0.181 0.4524
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0118 0.4001 1
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0054 0.1442 0.3605
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.0118 0.4001 0.4001
Echinococcus multilocularis nAChR subunit 0.0118 0.4001 0.4001
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0118 0.4001 1
Schistosoma mansoni nAChR subunit 0.0054 0.1442 0.3605
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0118 0.4001 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0054 0.1442 0.3605
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0118 0.4001 0.4001
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0063 0.181 0.4524
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0054 0.1442 0.1442
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.0118 0.4001 0.4001
Onchocerca volvulus 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.181 0.4524
Onchocerca volvulus 0.0063 0.181 0.1438
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Echinococcus multilocularis glycine receptor subunit beta 0.0118 0.4001 0.4001
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0118 0.4001 1
Brugia malayi hypothetical protein 0.0054 0.1442 0.3605
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Echinococcus multilocularis gamma aminobutyric acid receptor subunit 0.0054 0.1442 0.1442
Loa Loa (eye worm) hypothetical protein 0.0063 0.181 0.4524
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0266 1 1
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0118 0.4001 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0118 0.4001 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Schistosoma mansoni acetylcholine receptor subunit beta 0.0054 0.1442 0.3605
Schistosoma mansoni nAChR subunit 0.0118 0.4001 1
Onchocerca volvulus 0.0118 0.4001 1
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0118 0.4001 0.4001
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0118 0.4001 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1442 0.3605
Loa Loa (eye worm) hypothetical protein 0.0118 0.4001 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0 0.5
Brugia malayi Cation transporter family protein 0.0118 0.4001 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.8 uM Inhibition of U-46,619 (2 uM) induced platelet aggregation in human platelet rich plasma ChEMBL. 16078846
IC50 (functional) = 3.8 uM Inhibition of U-46,619 (2 uM) induced platelet aggregation in human platelet rich plasma ChEMBL. 16078846
IC50 (functional) = 56 uM Inhibition of ADP (5 uM) induced platelet aggregation in human platelet rich plasma ChEMBL. 16078846
IC50 (functional) = 56 uM Inhibition of ADP (5 uM) induced platelet aggregation in human platelet rich plasma ChEMBL. 16078846
Ki (binding) = 0.18 uM Inhibition of [3H]-SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane ChEMBL. 16078846
Ki (binding) = 0.18 uM Inhibition of [3H]-SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane ChEMBL. 16078846
Ki (binding) = 3.4 uM Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane ChEMBL. 16078846
Ki (binding) = 3.4 uM Inhibition of [3H]-APS-314d binding to prostacyclin receptors (IP) of human platelet membrane ChEMBL. 16078846

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16078846

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.

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