Detailed information for compound 1481614

Basic information

Technical information
  • TDR Targets ID: 1481614
  • Name: but-2-enedioic acid; 1-(3,8-dimethoxy-5,6-dih ydrobenzo[b][1]benzothiepin-6-yl)-4-methylpip erazine
  • MW: 486.581 | Formula: C25H30N2O6S
  • H donors: 2 H acceptors: 4 LogP: -1.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C=C\C(=O)O.COc1ccc2c(c1)C(Cc1c(S2)ccc(c1)OC)N1CCN(CC1)C
  • InChi: 1S/C21H26N2O2S.C4H4O4/c1-22-8-10-23(11-9-22)19-13-15-12-16(24-2)4-6-20(15)26-21-7-5-17(25-3)14-18(19)21;5-3(6)1-2-4(7)8/h4-7,12,14,19H,8-11,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
  • InChiKey: QMGZWKKMWONPPG-BTJKTKAUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • but-2-enedioic acid; 1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methyl-piperazine
  • MLS001179278
  • SMR000475931
  • 1-(2,8-dimethoxy-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.914 1 0.5
Treponema pallidum polypeptide deformylase (def) 0.914 1 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.914 1 0.5
Toxoplasma gondii hypothetical protein 0.914 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.3487 0.3775 0.5
Trypanosoma brucei Polypeptide deformylase 1 0.3487 0.3775 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.3487 0.3775 0.5
Trypanosoma brucei Peptide deformylase 2 0.3487 0.3775 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.3487 0.3775 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.3487 0.3775 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.914 1 0.5
Mycobacterium ulcerans peptide deformylase 0.914 1 0.5
Plasmodium vivax peptide deformylase, putative 0.914 1 0.5
Plasmodium falciparum peptide deformylase 0.914 1 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.3487 0.3775 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 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) 25.1189 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) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 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) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) 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.

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