Detailed information for compound 1452749

Basic information

Technical information
  • TDR Targets ID: 1452749
  • Name: N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2, 4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophe n-2-ylsulfonylpiperidine-4-carboxamide
  • MW: 523.621 | Formula: C22H22FN3O5S3
  • H donors: 1 H acceptors: 5 LogP: 3.11 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)/C=C/1\SC(=O)N(C1=O)CCNC(=O)C1CCN(CC1)S(=O)(=O)c1cccs1
  • InChi: 1S/C22H22FN3O5S3/c23-17-5-3-15(4-6-17)14-18-21(28)26(22(29)33-18)12-9-24-20(27)16-7-10-25(11-8-16)34(30,31)19-2-1-13-32-19/h1-6,13-14,16H,7-12H2,(H,24,27)/b18-14-
  • InChiKey: ASNMJNULVVLXHD-JXAWBTAJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
  • N-[2-[(5Z)-5-[(4-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-1-(2-thienylsulfonyl)piperidine-4-carboxamide
  • N-[2-[5-[(4-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-1-(2-thienylsulfonyl)piperidine-4-carboxamide
  • N-[2-[(5Z)-5-[(4-fluorophenyl)methylene]-2,4-dioxo-3-thiazolidinyl]ethyl]-1-(2-thienylsulfonyl)-4-piperidinecarboxamide
  • N-[2-[5-[(4-fluorophenyl)methylene]-2,4-dioxo-3-thiazolidinyl]ethyl]-1-(2-thienylsulfonyl)-4-piperidinecarboxamide
  • N-[2-[(5Z)-5-(4-fluorobenzylidene)-2,4-diketo-thiazolidin-3-yl]ethyl]-1-(2-thienylsulfonyl)isonipecotamide
  • N-[2-[5-(4-fluorobenzylidene)-2,4-diketo-thiazolidin-3-yl]ethyl]-1-(2-thienylsulfonyl)isonipecotamide
  • N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonyl-piperidine-4-carboxamide
  • N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonyl-piperidine-4-carboxamide
  • MLS000393866
  • SMR000247324
  • T5278478

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0012 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.5 0.5
Onchocerca volvulus 0.0012 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0012 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.5 0.5
Brugia malayi steroid hormone receptor 0.0012 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 44.6684 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) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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) 141.2538 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
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.