Detailed information for compound 1877771

Basic information

Technical information
  • TDR Targets ID: 1877771
  • Name: 3-pyrrolidin-1-ylsulfonyl-N-(1-thiophen-2-yle thylideneamino)benzamide
  • MW: 377.481 | Formula: C17H19N3O3S2
  • H donors: 1 H acceptors: 3 LogP: 2.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCCC1)N/N=C(/c1cccs1)\C
  • InChi: 1S/C17H19N3O3S2/c1-13(16-8-5-11-24-16)18-19-17(21)14-6-4-7-15(12-14)25(22,23)20-9-2-3-10-20/h4-8,11-12H,2-3,9-10H2,1H3,(H,19,21)/b18-13+
  • InChiKey: PLBVPNQFPMJYSL-QGOAFFKASA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-pyrrolidin-1-ylsulfonyl-N-[1-(2-thienyl)ethylideneamino]benzamide
  • 3-1-pyrrolidinylsulfonyl-N-[1-(2-thienyl)ethylideneamino]benzamide
  • T0508-5563
  • MLS000759727
  • SMR000369480

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family 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
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 1 1
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.1556 0.1556
Schistosoma mansoni transcription factor LCR-F1 0.0043 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.1556 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.1556 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.1556 0.1556
Loa Loa (eye worm) hypothetical protein 0.0012 0.1556 1
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.1556 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.1556 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.1556 0.1556
Loa Loa (eye worm) hypothetical protein 0.0012 0.1556 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.1556 0.1556
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.1556 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.1556 0.1556
Brugia malayi ecdysteroid receptor 0.0012 0.1556 0.1556
Brugia malayi nuclear hormone receptor 0.0012 0.1556 0.1556
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.1556 1
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.1556 0.1556
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.1556 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.1556 0.1556
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.1556 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.1556 0.1556
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.1556 0.1556
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.1556 0.1556
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.1556 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.1556 0.1556
Schistosoma mansoni hypothetical protein 0.0043 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.1556 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.1556 0.1556
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.1556 1
Onchocerca volvulus 0.0012 0.1556 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.1556 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.1556 0.1556
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.1556 0.1556
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.1556 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.1556 0.1556
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.1556 0.1556
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.1556 0.1556
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.1556 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.1556 0.1556
Schistosoma mansoni thyroid hormone receptor 0.0012 0.1556 0.1556
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.1556 0.1556
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.1556 0.1556
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.1556 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.1556 0.1556
Loa Loa (eye worm) hypothetical protein 0.0012 0.1556 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.1556 0.1556
Loa Loa (eye worm) hypothetical protein 0.0012 0.1556 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.1556 0.1556
Schistosoma mansoni coup transcription factor 0.0012 0.1556 0.1556
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.1556 0.1556
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.1556 0.1556
Loa Loa (eye worm) hypothetical protein 0.0012 0.1556 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.1556 0.1556
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.1556 0.1556
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.1556 0.1556
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.1556 0.1556
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.1556 0.1556
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.1556 0.1556
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.1556 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.1556 0.1556
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.1556 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.1556 0.1556
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.1556 0.1556
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.1556 0.5
Brugia malayi nuclear receptor NHR-88 0.0012 0.1556 0.1556
Brugia malayi steroid hormone receptor 0.0012 0.1556 0.1556
Echinococcus granulosus FTZ F1 alpha 0.0012 0.1556 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.1556 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.1556 0.1556
Loa Loa (eye worm) hypothetical protein 0.0012 0.1556 1
Schistosoma mansoni nuclear hormone receptor 0.0012 0.1556 0.1556
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.1556 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.1556 0.1556

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 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) 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) 30.1313 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) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 56.2341 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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