Detailed information for compound 1496582

Basic information

Technical information
  • TDR Targets ID: 1496582
  • Name: 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo ethoxy]-5-hydroxy-2,2-dimethylchroman-4-one
  • MW: 428.453 | Formula: C23H25FN2O5
  • H donors: 1 H acceptors: 3 LogP: 3.38 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
  • InChi: 1S/C23H25FN2O5/c1-23(2)13-19(28)22-18(27)11-17(12-20(22)31-23)30-14-21(29)26-9-7-25(8-10-26)16-5-3-15(24)4-6-16/h3-6,11-12,27H,7-10,13-14H2,1-2H3
  • InChiKey: OQISFKSMRVBXDW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-ethoxy]-5-hydroxy-2,2-dimethyl-chroman-4-one
  • 7-[2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethoxy]-5-hydroxy-2,2-dimethyl-4-chromanone
  • 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-keto-ethoxy]-5-hydroxy-2,2-dimethyl-chroman-4-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni bromodomain containing protein 0.0076 0.7886 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.2951 0.4076
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.724 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.3818 0.4014
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.5463 0.5833
Loa Loa (eye worm) hypothetical protein 0.0046 0.3391 0.3541
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0535 0.0739
Loa Loa (eye worm) hypothetical protein 0.006 0.5463 0.5833
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.5463 0.4979
Schistosoma mansoni hypothetical protein 0.0025 0.0191 0.0242
Brugia malayi Bromodomain containing protein 0.0046 0.3378 0.2673
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0535 0.0739
Loa Loa (eye worm) hypothetical protein 0.0085 0.9228 1
Schistosoma mansoni hypothetical protein 0.0041 0.2617 0.3318
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0535 0.0679
Loa Loa (eye worm) hypothetical protein 0.0052 0.4163 0.4395
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.724 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.5463 0.4979
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.2951 0.4076
Loa Loa (eye worm) hypothetical protein 0.0041 0.2617 0.2684
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2617 0.183

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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.

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