Detailed information for compound 1326476

Basic information

Technical information
  • TDR Targets ID: 1326476
  • Name: 2-[(3-chloro-4-fluorophenyl)amino]-5,6-dihydr o-4H-1,3-thiazepin-7-one
  • MW: 272.726 | Formula: C11H10ClFN2OS
  • H donors: 1 H acceptors: 1 LogP: 2.53 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCCN=C(S1)Nc1ccc(c(c1)Cl)F
  • InChi: 1S/C11H10ClFN2OS/c12-8-6-7(3-4-9(8)13)15-11-14-5-1-2-10(16)17-11/h3-4,6H,1-2,5H2,(H,14,15)
  • InChiKey: NWAJDVMWPBESDK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3-chloro-4-fluoro-phenyl)amino]-5,6-dihydro-4H-1,3-thiazepin-7-one
  • ZINC00090432
  • SR-01000634285-1
  • 2-(3-chloro-4-fluoroanilino)-5,6-dihydro-1,3-thiazepin-7(4H)-one
  • MLS000861606
  • SMR000460390
  • RJF 01767
  • Maybridge4_003829

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 1 1
Loa Loa (eye worm) RNA binding protein 0.0063 0.2822 0.2822
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0861 0.0861
Echinococcus granulosus lysosomal alpha glucosidase 0.0161 1 1
Plasmodium falciparum T-complex protein 1 subunit beta 0.0024 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0139 0.8364 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2822 0.3373
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0861 1
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.0024 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1849 0.1849
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0861 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0861 1
Onchocerca volvulus 0.0093 0.5048 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.1849 0.1849
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0861 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2822 0.3373
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0861 1
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0861 1
Brugia malayi RNA binding protein 0.0063 0.2822 0.2822
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0861 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2822 0.3373
Schistosoma mansoni hypothetical protein 0.0034 0.0712 0.0851
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0861 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.2822 0.2822
Giardia lamblia TCP-1 chaperonin subunit beta 0.0024 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0712 0.0712
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0861 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2822 0.3373
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0861 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0861 1
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.2822 0.2822
Schistosoma mansoni alpha-glucosidase 0.0139 0.8364 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0861 0.0861
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0861 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0861 0.0861
Trypanosoma brucei glucosidase, putative 0.0036 0.0861 1
Echinococcus multilocularis tar DNA binding protein 0.0063 0.2822 0.2822
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1849 0.1849
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 1 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0861 1
Loa Loa (eye worm) TAR-binding protein 0.0063 0.2822 0.2822
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0161 1 1
Echinococcus granulosus tar DNA binding protein 0.0063 0.2822 0.2822
Schistosoma mansoni alpha glucosidase 0.0036 0.0861 0.103
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0861 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0712 0.0712
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1849 0.1849
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0861 0.0861
Brugia malayi TAR-binding protein 0.0063 0.2822 0.2822
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2822 0.3373
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0861 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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) 35.4813 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) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 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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