Detailed information for compound 1517438

Basic information

Technical information
  • TDR Targets ID: 1517438
  • Name: [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-prop an-2-ylphenyl)sulfonylpiperidin-4-yl]methanon e
  • MW: 490.058 | Formula: C25H32ClN3O3S
  • H donors: 0 H acceptors: 3 LogP: 4.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(C)C
  • InChi: 1S/C25H32ClN3O3S/c1-19(2)20-6-8-24(9-7-20)33(31,32)29-12-10-21(11-13-29)25(30)28-16-14-27(15-17-28)23-5-3-4-22(26)18-23/h3-9,18-19,21H,10-17H2,1-2H3
  • InChiKey: OYNYYGRWTOVAJE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-isopropylphenyl)sulfonyl-4-piperidyl]methanone
  • [4-(3-chlorophenyl)-1-piperazinyl]-[1-(4-isopropylphenyl)sulfonyl-4-piperidinyl]methanone
  • T5383117

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No 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
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0043 0.1315 0.3184
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2218 0.5371
Loa Loa (eye worm) hypothetical protein 0.0058 0.2078 0.5032
Echinococcus multilocularis Endoplasmic reticulum oxidoreductin 1 0.0058 0.2078 0.2078
Schistosoma mansoni hypothetical protein 0.0041 0.1191 0.1191
Loa Loa (eye worm) MH2 domain-containing protein 0.0096 0.4129 1
Entamoeba histolytica hypothetical protein 0.0043 0.1315 0.5
Schistosoma mansoni ero1-related 0.0058 0.2078 0.2078
Entamoeba histolytica hypothetical protein 0.0043 0.1315 0.5
Leishmania major endoplasmic reticulum oxidoreductin, putative 0.0058 0.2078 0.5
Echinococcus granulosus Endoplasmic reticulum oxidoreductin 1 0.0058 0.2078 0.2078
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1315 0.1315
Brugia malayi Endoplasmic Reticulum Oxidoreductin 1 0.0058 0.2078 0.5032
Entamoeba histolytica hypothetical protein 0.0043 0.1315 0.5
Plasmodium falciparum endoplasmic reticulum oxidoreductin, putative 0.0058 0.2078 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1191 0.2885
Loa Loa (eye worm) transcription factor SMAD2 0.0096 0.4129 1
Entamoeba histolytica hypothetical protein 0.0043 0.1315 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2218 0.5371
Trypanosoma brucei pol-associated gene 1 0.0058 0.2078 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.2218 0.5371
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2218 0.5371
Trypanosoma cruzi endoplasmic reticulum oxidoreductin, putative 0.0058 0.2078 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1315 0.1315
Brugia malayi MH2 domain containing protein 0.0096 0.4129 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1191 0.2885
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1315 0.1315
Plasmodium vivax endoplasmic reticulum oxidoreductin, putative 0.0058 0.2078 0.5
Toxoplasma gondii endoplasmic reticulum oxidoreductin, putative 0.0058 0.2078 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.1315 0.1315

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5805 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) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 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) 32.6427 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 35.4813 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] 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

No literature references available for this target.

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