Detailed information for compound 1318652

Basic information

Technical information
  • TDR Targets ID: 1318652
  • Name: N-[2-[[4-(4-methoxyphenyl)-3H-imidazol-2-yl]s ulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide
  • MW: 397.448 | Formula: C20H19N3O4S
  • H donors: 2 H acceptors: 2 LogP: 3.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1c[nH]c(n1)SCCNC(=O)c1ccc2c(c1)OCO2
  • InChi: 1S/C20H19N3O4S/c1-25-15-5-2-13(3-6-15)16-11-22-20(23-16)28-9-8-21-19(24)14-4-7-17-18(10-14)27-12-26-17/h2-7,10-11H,8-9,12H2,1H3,(H,21,24)(H,22,23)
  • InChiKey: ILWZCNSYHOWHBA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[[4-(4-methoxyphenyl)-3H-imidazol-2-yl]thio]ethyl]-1,3-benzodioxole-5-carboxamide
  • ZINC04315496

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum peptide deformylase 0.0753 1 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0287 0.1508 0.5
Mycobacterium ulcerans peptide deformylase 0.0753 1 0.5
Echinococcus multilocularis geminin 0.0205 0 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0287 0.1508 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0753 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0 0.5
Echinococcus granulosus geminin 0.0205 0 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0287 0.1508 0.5
Trypanosoma brucei Polypeptide deformylase 1 0.0287 0.1508 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0753 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0 0.5
Toxoplasma gondii hypothetical protein 0.0753 1 0.5
Trypanosoma brucei Peptide deformylase 2 0.0287 0.1508 0.5
Plasmodium vivax peptide deformylase, putative 0.0753 1 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0753 1 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0287 0.1508 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.0287 0.1508 0.5
Treponema pallidum polypeptide deformylase (def) 0.0753 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 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) 6.3096 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) 7.3078 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) 26.8545 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) 30.1313 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 79.4328 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 112.2018 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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