Detailed information for compound 1428504

Basic information

Technical information
  • TDR Targets ID: 1428504
  • Name: 1-[4-[2-[4-(5-chlorothiophen-2-yl)sulfonylpip erazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one
  • MW: 456.963 | Formula: C19H21ClN2O5S2
  • H donors: 0 H acceptors: 4 LogP: 3.17 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(s1)Cl
  • InChi: 1S/C19H21ClN2O5S2/c1-2-16(23)14-3-5-15(6-4-14)27-13-18(24)21-9-11-22(12-10-21)29(25,26)19-8-7-17(20)28-19/h3-8H,2,9-13H2,1H3
  • InChiKey: KWHSTITUMRLUJJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-[2-[4-[(5-chloro-2-thienyl)sulfonyl]piperazin-1-yl]-2-oxo-ethoxy]phenyl]propan-1-one
  • 1-[4-[2-[4-[(5-chloro-2-thienyl)sulfonyl]-1-piperazinyl]-2-oxoethoxy]phenyl]propan-1-one
  • 1-[4-[2-[4-[(5-chloro-2-thienyl)sulfonyl]piperazin-1-yl]-2-keto-ethoxy]phenyl]propan-1-one
  • 1-[4-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxo-ethoxy]phenyl]propan-1-one
  • T5521445

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphatidylinositol-5-phosphate 4-kinase, type II, alpha Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pip kinase protein 2 Get druggable targets OG5_131617 All targets in OG5_131617
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II Get druggable targets OG5_131617 All targets in OG5_131617
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) pip kinase 2 Get druggable targets OG5_131617 All targets in OG5_131617
Onchocerca volvulus Get druggable targets OG5_131617 All targets in OG5_131617
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 Get druggable targets OG5_131617 All targets in OG5_131617
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131617 All targets in OG5_131617
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II Get druggable targets OG5_131617 All targets in OG5_131617
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 Get druggable targets OG5_131617 All targets in OG5_131617
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K00889 1-phosphatidylinositol-4-phosphate 5-kinase [EC2.7.1.68], putative Get druggable targets OG5_131617 All targets in OG5_131617
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei phosphatidylinositol phosphate kinase alpha phosphatidylinositol-5-phosphate 4-kinase, type II, alpha 406 aa 341 aa 32.0 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pip kinase 2 0.0196 0 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0888 1 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0888 1 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0888 1 0.5
Brugia malayi Pip kinase protein 2 0.0196 0 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.0888 1 0.5
Onchocerca volvulus 0.0196 0 0.5
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0888 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0196 0 0.5
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.0196 0 0.5
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.0196 0 0.5
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0196 0 0.5
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0196 0 0.5
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0888 1 0.5
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0214 0.025 0.5
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0888 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) 10.4179 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) 10.4179 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) 14.1254 uM PubChem BioAssay. qHTS for Inhibitors of PI5P4K: Confirmation in Primary Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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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