Detailed information for compound 1481129

Basic information

Technical information
  • TDR Targets ID: 1481129
  • Name: [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-met hoxy-3-methyl-1-benzofuran-2-carboxylate
  • MW: 408.447 | Formula: C23H24N2O5
  • H donors: 0 H acceptors: 2 LogP: 3.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(C)c(o2)C(=O)OCC(=O)N1CCN(CC1)c1ccccc1
  • InChi: 1S/C23H24N2O5/c1-16-19-14-18(28-2)8-9-20(19)30-22(16)23(27)29-15-21(26)25-12-10-24(11-13-25)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3
  • InChiKey: FUGJEINTCFIDQJ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-methoxy-3-methyl-benzofuran-2-carboxylate
  • 5-methoxy-3-methyl-2-benzofurancarboxylic acid [2-oxo-2-(4-phenyl-1-piperazinyl)ethyl] ester
  • 5-methoxy-3-methyl-benzofuran-2-carboxylic acid [2-keto-2-(4-phenylpiperazin-1-yl)ethyl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196

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 0.0563 0.0638 0.0702
Loa Loa (eye worm) hypothetical protein 0.3332 0.9091 1
Loa Loa (eye worm) hypothetical protein 0.0709 0.1084 0.1192
Echinococcus granulosus acetylcholinesterase 0.3332 0.9091 1
Loa Loa (eye worm) hypothetical protein 0.0563 0.0638 0.0702
Loa Loa (eye worm) hypothetical protein 0.0563 0.0638 0.0702
Onchocerca volvulus 0.0563 0.0638 0.5
Loa Loa (eye worm) hypothetical protein 0.0563 0.0638 0.0702
Trichomonas vaginalis spcc417.12 protein, putative 0.0563 0.0638 0.5
Onchocerca volvulus 0.0563 0.0638 0.5
Onchocerca volvulus 0.0563 0.0638 0.5
Brugia malayi Amyloid A4 extracellular domain containing protein 0.1675 0.4032 0.4016
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.3332 0.9091 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.363 1 1
Loa Loa (eye worm) carboxylesterase 0.3332 0.9091 1
Echinococcus multilocularis acetylcholinesterase 0.3332 0.9091 1
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0611 0.0784 0.0172
Loa Loa (eye worm) carboxylesterase 0.0563 0.0638 0.0702
Onchocerca volvulus 0.0563 0.0638 0.5
Loa Loa (eye worm) hypothetical protein 0.0563 0.0638 0.0702
Echinococcus granulosus carboxylesterase 5A 0.3332 0.9091 1
Loa Loa (eye worm) hypothetical protein 0.0563 0.0638 0.0702
Onchocerca volvulus 0.0563 0.0638 0.5
Echinococcus multilocularis acetylcholinesterase 0.3332 0.9091 1
Echinococcus granulosus acetylcholinesterase 0.3332 0.9091 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.3375 0.922 1
Loa Loa (eye worm) hypothetical protein 0.0563 0.0638 0.0702
Brugia malayi Carboxylesterase family protein 0.3332 0.9091 1
Loa Loa (eye worm) hypothetical protein 0.3332 0.9091 1
Loa Loa (eye worm) acetylcholinesterase 1 0.3332 0.9091 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0563 0.0638 0.5
Echinococcus multilocularis carboxylesterase 5A 0.3332 0.9091 1
Brugia malayi Carboxylesterase family protein 0.3332 0.9091 1
Loa Loa (eye worm) hypothetical protein 0.132 0.2948 0.3243
Loa Loa (eye worm) carboxylesterase 0.0563 0.0638 0.0702

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5012 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 0.7667 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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.

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