Detailed information for compound 1519779

Basic information

Technical information
  • TDR Targets ID: 1519779
  • Name: 1-[2-hydroxy-3-(4-methylphenyl)sulfonylpropyl ]pyrrolidin-2-one
  • MW: 297.37 | Formula: C14H19NO4S
  • H donors: 1 H acceptors: 4 LogP: 0.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CS(=O)(=O)c1ccc(cc1)C)CN1CCCC1=O
  • InChi: 1S/C14H19NO4S/c1-11-4-6-13(7-5-11)20(18,19)10-12(16)9-15-8-2-3-14(15)17/h4-7,12,16H,2-3,8-10H2,1H3
  • InChiKey: RNNIWFNKQRKRJA-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[2-hydroxy-3-(4-methylphenyl)sulfonyl-propyl]pyrrolidin-2-one
  • 1-[2-hydroxy-3-(4-methylphenyl)sulfonylpropyl]-2-pyrrolidinone
  • 1-[2-hydroxy-3-(4-methylphenyl)sulfonyl-propyl]-2-pyrrolidone
  • SMR000180483
  • Oprea1_241100
  • 5F-396S
  • 1-{2-hydroxy-3-[(4-methylphenyl)sulfonyl]propyl}-2-pyrrolidinone
  • MLS000327472

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0654 0.8917 0.8917
Schistosoma mansoni glutamate receptor NMDA 0.0363 0.3926 0.4453
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0717 1 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.1502 0.1762
Loa Loa (eye worm) glutamate receptor 1 0.0585 0.7735 1
Echinococcus multilocularis NMDA receptor 0.0419 0.4891 0.4891
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0363 0.3926 0.3926
Echinococcus multilocularis glutamate receptor 2 0.0519 0.6611 0.6611
Echinococcus granulosus glutamate receptor subunit protein glur 0.0356 0.3808 0.3808
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0419 0.4891 0.4891
Echinococcus granulosus glutamate receptor 2 0.0654 0.8917 0.8917
Echinococcus granulosus glutamate receptor 2 0.0519 0.6611 0.6611
Echinococcus granulosus glutamate receptor 1 0.0222 0.1502 0.1502
Schistosoma mansoni glutamate receptor kainate 0.0648 0.8818 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0419 0.4891 0.4891
Brugia malayi Glutamate receptor 1 precursor 0.0585 0.7735 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0717 1 1
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0419 0.4891 0.4891
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0717 1 1
Loa Loa (eye worm) glutamate receptor 2 0.0363 0.3926 0.4966
Schistosoma mansoni ATP-binding cassette transporter 0.0363 0.3926 0.4453
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0356 0.3808 0.3808
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0717 1 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.1502 0.1762
Echinococcus granulosus glutamate receptor 4 0.0222 0.1502 0.1502
Echinococcus multilocularis glutamate receptor 4 0.0222 0.1502 0.1502
Schistosoma mansoni glutamate receptor AMPA 0.0363 0.3926 0.4453
Echinococcus multilocularis glutamate receptor 2 0.0585 0.7735 0.7735
Schistosoma mansoni glutamate receptor AMPA 0.0363 0.3926 0.4453
Echinococcus multilocularis glutamate receptor 2 0.0654 0.8917 0.8917
Schistosoma mansoni glutamate receptor NMDA 0.0432 0.5109 0.5794
Brugia malayi Glutamate receptor 2 precursor 0.0585 0.7735 1
Schistosoma mansoni glutamate receptor kainate 0.0648 0.8818 1
Schistosoma mansoni glutamate receptor kainate 0.0363 0.3926 0.4453
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0654 0.8917 0.8917
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0717 1 1
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0419 0.4891 0.4891
Echinococcus granulosus glutamate NMDA receptor subunit 0.0363 0.3926 0.3926
Loa Loa (eye worm) hypothetical protein 0.0222 0.1502 0.1762

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 10 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 1.4716 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) 15.8489 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) 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
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
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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