Detailed information for compound 66968

Basic information

Technical information
  • TDR Targets ID: 66968
  • Name: 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-yleth oxy)benzoyl]-1-benzothiophene-6-carboxylic ac id
  • MW: 501.593 | Formula: C29H27NO5S
  • H donors: 2 H acceptors: 4 LogP: 3.69 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc(cc1)c1sc2c(c1C(=O)c1ccc(cc1)OCCN1CCCCC1)ccc(c2)C(=O)O
  • InChi: 1S/C29H27NO5S/c31-22-9-4-20(5-10-22)28-26(24-13-8-21(29(33)34)18-25(24)36-28)27(32)19-6-11-23(12-7-19)35-17-16-30-14-2-1-3-15-30/h4-13,18,31H,1-3,14-17H2,(H,33,34)
  • InChiKey: CQCVAZNIKVGUMK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-hydroxyphenyl)-3-[4-[2-(1-piperidyl)ethoxy]benzoyl]benzothiophene-6-carboxylic acid
  • 2-(4-hydroxyphenyl)-3-[oxo-[4-[2-(1-piperidyl)ethoxy]phenyl]methyl]-6-benzothiophenecarboxylic acid
  • 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]carbonyl-1-benzothiophene-6-carboxylic acid
  • 2-(4-hydroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzothiophene-6-carboxylic 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
Echinococcus granulosus sodium channel protein 0.0047 0.0441 0.0472
Echinococcus multilocularis potassium voltage gated channel protein 0.0055 0.1877 0.2007
Echinococcus granulosus potassium voltage gated channel protein 0.0101 0.9351 1
Echinococcus granulosus shaker cognate 0.0055 0.1877 0.2007
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0101 0.9351 0.9325
Schistosoma mansoni voltage-gated potassium channel 0.0055 0.1877 0.1665
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0047 0.0441 0.0472
Loa Loa (eye worm) hypothetical protein 0.0105 1 1
Loa Loa (eye worm) voltage-gated potassium channel 0.0055 0.1877 0.1553
Schistosoma mansoni voltage-gated potassium channel 0.0099 0.9027 0.9639
Schistosoma mansoni voltage-gated potassium channel 0.0101 0.9351 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.9351 0.9325
Schistosoma mansoni voltage-gated potassium channel 0.0101 0.9351 1
Echinococcus granulosus potassium voltage gated channel protein 0.0055 0.1877 0.2007
Brugia malayi Voltage-gated potassium channel, Shal-family (KCND, Kv4-like) alpha-subunit. C. elegans shl-1 ortholog 0.0089 0.7328 0.7221
Echinococcus granulosus potassium voltage gated channel protein 0.0099 0.9027 0.9654
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.0055 0.1877 0.1553
Echinococcus multilocularis sodium channel protein 0.0047 0.0441 0.0472
Echinococcus multilocularis potassium voltage gated channel protein 0.0101 0.9351 1
Echinococcus multilocularis potassium voltage gated channel protein 0.0099 0.9027 0.9654
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0047 0.0441 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0092 0.7858 0.8403
Echinococcus multilocularis shaker cognate 0.0055 0.1877 0.2007
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0101 0.9351 1
Schistosoma mansoni voltage-gated potassium channel 0.0089 0.7328 0.7743

Activities

Activity type Activity value Assay description Source Reference
Decrease (functional) = -16.4 % Percent decrease in serum cholesterol relative to OVX control at 0.1 mg/kg in rat was determined (in vivo) ChEMBL. 9003514
Decrease (functional) = 12.5 % Percent decrease in serum cholesterol relative to OVX control at 1 mg/kg in rat ChEMBL. 9003514
Decrease (functional) = 53.3 % Percent decrease in serum cholesterol relative to OVX control at 10 mg/kg in rat was determined (in vivo) ChEMBL. 9003514
ED50 (functional) = 9 mg kg-1 Dose required to reduce serum cholesterol by 50% relative to OVX controls was determined (in vivo) ChEMBL. 9003514
IC50 (functional) nM Antagonist effect as inhibition of estrogen stimulated MCF-7 cell proliferation; Inactive ChEMBL. No reference
IC50 (functional) 0 nM Antagonist effect as inhibition of estrogen stimulated MCF-7 cell proliferation; Inactive ChEMBL. No reference
IC50 (functional) 0 nM Inhibition of MCF-7 cell proliferation stimulated by 10e-11 M 17-beta-estradiol; Not active at the doses tested ChEMBL. 9003514
Increase (functional) = 40.8 % Minimum effective dose at which significant increase in uterine weight/body weight in rat was determined (in vivo); expressed as % increase relative to ovariectomized (OVX) controls ChEMBL. 9003514
MED (functional) = 1 mg kg-1 Minimum effective dose at which significant increase in uterine weight/body weight in rat was determined (in vivo) ChEMBL. 9003514
MED (functional) > 10 mg kg-1 Minimum effective dose at which significant increase in uterine eosinophil peroxidase (EPO) activity in rat was determined (in vivo) ChEMBL. 9003514
RBA (binding) In vitro relative binding affinity by competition with [3H]-17-beta-estradiol for estrogen receptor in MCF-7 cell lysate; Not active at the doses tested ChEMBL. 9003514
RBA (binding) 0 In vitro relative binding affinity by competition with [3H]-17-beta-estradiol for estrogen receptor in MCF-7 cell lysate; Not active at the doses tested ChEMBL. 9003514
Relative binding affinity (binding) Displacement of [3H]-Estradiol from estrogen receptor in MCF-7 cell lysate; Inactive ChEMBL. No reference
Relative binding affinity (binding) 0 Displacement of [3H]-Estradiol from estrogen receptor in MCF-7 cell lysate; Inactive 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

1 literature reference was collected for this gene.

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